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Author |
Baskurt, M.; Eren, I.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Vanadium dopant- and strain-dependent magnetic properties of single-layer VI₃ |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume  |
508 |
Issue |
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Pages |
144937-6 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Motivated by the recent synthesis of two-dimensional VI3 [Kong et al. Adv. Mater. 31, 1808074 (2019)], we investigate the effect of V doping on the magnetic and electronic properties of monolayer VI3 by means of first-principles calculations. The dynamically stable semiconducting ferromagnetic (FM) and antiferromagnetic (AFM) phases of monolayer VI3 are found to display distinctive vibrational features that the magnetic state can be distinguished by Raman spectroscopy. In order to clarify the effect of experimentally observed excessive V atoms, the magnetic and electronic properties of the V-doped VI3 structures are analyzed. Our findings indicate that partially doped VI3 structures display FM ground state while the fully-doped structure exhibits AFM ground state. The fully-doped monolayer VI3 is found to be a semiconductor with a relatively larger band gap than its pristine structure. In addition, strain-dependent electronic and magnetic properties of fully- and partially-doped VI3 structures reveal that pristine monolayer displays a FM-to-AFM phase transition with robust semiconducting nature for 5% of compressive strain, while fully-doped monolayer VI3 structure possesses AFM-to-FM semiconducting transition at tensile strains larger than 4%. In contrast, the partially-doped VI3 monolayers are found to display robust FM ground state under biaxial strain. Its dopant and strain tunable electronic and magnetic nature makes monolayer VI3 a promising material for applications in nanoscale spintronic devices. |
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Wos |
000516818700040 |
Publication Date |
2019-12-24 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
10 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. Acknowledges financial support from the TUBITAK under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:168595 |
Serial |
6652 |
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Author |
Cautaerts, N.; Delville, R.; Stergar, E.; Schryvers, D.; Verwerft, M. |
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Title |
Tailoring the Ti-C nanoprecipitate population and microstructure of titanium stabilized austenitic steels |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Journal of nuclear materials |
Abbreviated Journal |
J Nucl Mater |
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Volume |
507 |
Issue |
507 |
Pages |
177-187 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The present work reports on the microstructural evolution of a new heat of 24% cold worked austenitic DIN 1.4970 (15-15Ti) nuclear cladding steel subjected to ageing heat treatments of varying duration between 500 and 800 degrees C (by steps of 100 degrees C). The primary aim was studying the finely dispersed Ti-C nanoprecipitate population, which are thought to be beneficial for creep and swelling resistance during service. Their size distribution and number density were estimated through dark field imaging and bright field Moire imaging techniques in the transmission electron microscope. Nanoprecipitates formed at and above 600 degrees C, which is a lower temperature than previously reported. The observed nucleation, growth and coarsening behavior of the nanoprecipitates were consistent with simple diffusion arguments. The formation of nanoprecipitates coincided with significant dissociation of dislocations as evidenced by weak beam dark field imaging. Possible mechanisms, including Silcock's stacking fault growth model and Suzuki segregation, are discussed. Recrystallization observed after extended ageing at 800 degrees C caused the redissolution of nanoprecipitates. Large primary Ti(C,N) and (Ti,Mo)C precipitates that occur in the as-received material, and M23C6 precipitates that nucleate on grain boundaries at low temperatures were also characterized by a selective dissolution procedure involving filtration, X-ray diffraction and quantitative Rietveld refinement. The partitioning of key elements between the different phases was derived by combining these findings and was consistent with thermodynamic considerations and the processing history of the steel. (C) 2018 Elsevier B.V. All rights reserved. |
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Place of Publication |
Amsterdam |
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Wos |
000438019800021 |
Publication Date |
2018-04-30 |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-3115 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.048 |
Times cited |
1 |
Open Access |
Not_Open_Access |
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Notes |
; We would like to acknowledge ENGIE, SCK.CEN, the SCK.CEN academy and the MYRRHA project for the financial support of this work. Special thanks to T. Wangle and P. Dries for their help with filtration and gravimetry. Also thanks to Dr. G. Leinders for the discussions on XRD and Rietveld refinement. Thanks to E. Charalampopoulou and A. Youssef for assisting with the dissolution experiments. ; |
Approved |
Most recent IF: 2.048 |
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Call Number |
UA @ lucian @ c:irua:152382 |
Serial |
5043 |
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Author |
Vishwakarma, M.; Agrawal, K.; Hadermann, J.; Mehta, B.R. |
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Title |
Investigating the effect of sulphurization on volatility of compositions in Cu-poor and Sn-rich CZTS thin films |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
507 |
Issue |
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Pages |
145043 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
In the present work, the Cu-poor and Sn-rich CZTS thin films were prepared in order to study the volatility of Sn with respect to other components. Thin film compositions were kept intentionally Sn-rich to understand the behaviour of loss and segregation of Sn during sulphurization. The homogeneous composition distribution in precursor thin films turns heterogeneous with a change in morphology after sulphurization. The inability of identifying nanoscale secondary phases in CZTS thin film by conventional analytical techniques such as XRD and Raman, can be fulfilled by employing HAADF-STEM analysis. XPS and HAADF-STEM analyses provide the quantification of nanoscale secondary phases across the thin film and surface, respectively. The volatility of Sn was revealed in the form of segregation in the middle layer of CZTS cross-sectional lamella rather than loss to annealing atmosphere. It was observed that among the cations of CZTS, Sn segregates more than Cu, while Zn segregates least. The nanoscale spurious phases were observed to vary across different regions in the sulphurized CZTS sample. The reactive annealing lead to grain growth and formation of grain boundary features in the CZTS thin films, where annealing significantly modifies the potential difference and band bending at grain boundaries with respect to intra-grains. |
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Wos |
000520021200053 |
Publication Date |
2019-12-13 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
4 |
Open Access |
OpenAccess |
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Notes |
; Authors acknowledges support provided by DST, India in the forms of InSOL project. We also acknowledge Dr. Indrani Mishra for XPS measurements and DST-FIST Raman facility for Raman measurements. Manoj Vishwakarma acknowledges IIT Delhi, New Delhi, India for MHRD fellowship. Prof. B.R. Mehta acknowledges the support of the Schlumberger chair professorship. ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:168603 |
Serial |
6552 |
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Author |
Anaf, W.; Bencs, L.; Van Grieken, R.; Janssens, K.; De Wael, K. |
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Title |
Indoor particulate matter in four Belgian heritage sites : case studies on the deposition of dark-colored and hygroscopic particles |
Type |
A1 Journal article |
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Year |
2015 |
Publication |
The science of the total environment |
Abbreviated Journal |
Sci Total Environ |
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Volume |
506 |
Issue |
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Pages |
361-368 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Atmospheric total suspended particulate (TSP) was passively sampled by means of deployed horizontal and vertical filters in various rooms of four Belgian cultural heritage buildings, installed with various heating/ventilation systems. Soiling/blackening and deposition of inorganic, water-soluble aerosol components were considered. The extent of soiling was determined by means of two independent methods: (1) in terms of the covering rate of the samplers by optical reflection microscopy and (2) the reduction in lightness of the samplers using the CIE L*a*b* color space by spectrophotometry. A fairly good correlation was found between both methods. The inorganic composition of the deposited water-soluble TSP was quantified by means of ion chromatography. Compared to controlled environments, uncontrolled environments showed increased water-soluble aerosol content of the total deposited mass. Higher chloride deposition was observed on horizontal surfaces, compared to vertical surfaces. |
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Wos |
000347576800039 |
Publication Date |
2014-11-24 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0048-9697 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.9 |
Times cited |
12 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 4.9; 2015 IF: 4.099 |
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Call Number |
UA @ admin @ c:irua:120640 |
Serial |
5662 |
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Author |
Sozen, Y.; Eren, I.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Interaction of Ge with single layer GaAs : from Ge-island nucleation to formation of novel stable monolayers |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
505 |
Issue |
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Pages |
144218-7 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this study, reactivity of single-layer GaAs against Ge atoms is studied by means of ab initio density functional theory calculations. Firstly, it is shown that Ge atoms interact quite strongly with the GaAs layer which allows the formation of Ge islands while it hinders the growth of detached germanene monolayers. It is also predicted that adsorption of Ge atoms on GaAs single-layer lead to formation of two novel stable single-layer crystal structures, namely 1H-GaGeAs and 1H(A)-GaGeAs. Both the total energy optimizations and the calculated vibrational spectra indicate the dynamical stability of both single layer structures. Moreover, although both structures crystallize in 1H phase, 1H-GaGeAs and 1H(A)-GaGeAs exhibit distinctive vibrational features in their Raman spectra which is quite important for distinguishing the structures. In contrast to the semiconducting nature of single-layer GaAs, both polytypes of GaGeAs exhibit metallic behavior confirmed by the electronic band dispersions. Furthermore, the linear-elastic constants, in-plane stiffness and Poisson ratio, reveal the ultrasoft nature of the GaAs and GaGeAs structures and the rigidity of GaAs is found to be slightly enhanced via Ge adsorption. With their stable, ultra-thin and metallic properties, predicted single-layer GaGeAs structures can be promising candidates for nanoscale electronic and mechanical applications. |
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Wos |
000510846500026 |
Publication Date |
2019-11-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
6.7 |
Times cited |
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Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid eInfrastructure). H.S. acknowledges financial support from the Scientific and Technological Research Council of Turkey (TUBITAK) under the project number 117F095. H.S. acknowledges support from Turkish Academy of Sciences under the GEBIP program. This work is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship (M.Y.). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:167733 |
Serial |
6548 |
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Author |
Bafekry, A.; Akgenc, B.; Shayesteh, S.F.; Mortazavi, B. |
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Title |
Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Applied Surface Science |
Abbreviated Journal |
Appl Surf Sci |
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Volume |
505 |
Issue |
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Pages |
144450-144459 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducing extensive first-principles calculations. The acquired results show that these heterostructures can show diverse electronic properties, such as the metal (Gr on C3N), semiconductor with narrow band gap (Gr on C3N4) and ferromagnetic-metal (Gr on C4N3). We furthermore explored the effect of vacancies, atom substitution, topological, antisite and Stone-Wales defects on the structural and electronic properties of considered heterostructures. Our results show that the vacancy defects introduce localized states near the Fermi level and create a local magnetic moment. The Gr/C3N heterostructures with the single and double vacancy defects exhibit a ferromagnetic-metal, while Stone-Wales defects show an indirect semiconductor with the band gap of 0.2 eV. The effects of adsorption and insertion of O, C, Be, Cr, Fe and Co atoms on the electronic properties of Gr/C3N have been also elaborately studied. Our results highlight that the electronic and magnetic properties of garphene/carbon-nitride lateral heterostructures can be effectively modified by point defects and impurities. |
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Wos |
000510846500052 |
Publication Date |
2019-11-18 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0169-4332 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
26 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 6.7; 2020 IF: 3.387 |
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Call Number |
UA @ admin @ c:irua:167732 |
Serial |
6638 |
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Author |
Croitoru, M.D.; Zachmann, M.; Vagov, A.; Axt, V.M.; Shanenko, A.A.; Kettmann, P.; Papenkort, T.; Kuhn, T. |
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Title |
Coherent dynamics of confinement-induced multiband superconductors |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
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Volume |
503 |
Issue |
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Pages |
183-186 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We study the coherent dynamics of pairing in a nanoscale superconductor, that is intrinsically multiband, after an external perturbation in the non-adiabatic regime. The description of the dynamics of the pairing order is within the density-matrix approach based on the BCS model and the Bogoliubov-de Gennes equations. We find that for certain resonant wire widths the superconducting order parameter exhibits two oscillatory frequencies which are determined by the long-time asymptotic values of the subgaps. This in turn leads to a pronounced beating phenomenon. (C) 2014 Elsevier B.V. All rights reserved. |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000340070600040 |
Publication Date |
2014-04-26 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.404 |
Times cited |
1 |
Open Access |
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Notes |
; M.D.C. acknowledges the support from the Back to Belgium Grant of the federal Science Policy (BELSPO). ; |
Approved |
Most recent IF: 1.404; 2014 IF: 0.942 |
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Call Number |
UA @ lucian @ c:irua:118745 |
Serial |
378 |
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Author |
Piña, J.C.; de Souza Silva, C.C.; Milošević, M.V. |
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Title |
Optimizing mesoscopic two-band superconductors for observation of fractional vortex states |
Type |
A1 Journal article |
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Year |
2014 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
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Volume |
503 |
Issue |
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Pages |
48-51 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using the two-component Ginzburg-Landau model, we investigate the effect of sample size and magnitude and homogeneity of external magnetic field on the stability of fractional vortex states in a mesoscopic two-band superconducting disk. We found that each fractional state has a preferable sample size, for which the range of applied field in which the state is stable is pronouncedly large. Vice versa, there exists an optimal magnitude of applied field for which a large range of possible sample radii will support the considered fractional state. Finally, we show that the stability of fractional states can be enhanced even further by magnetic nanostructuring of the sample, i.e. by suitably chosen geometrical parameters and magnetic moment of a ferromagnetic dot placed on top of the superconducting disk. (C) 2014 Elsevier B.V. All rights reserved. |
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Place of Publication |
Amsterdam |
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Wos |
000340070600010 |
Publication Date |
2014-05-02 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-4534; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.404 |
Times cited |
5 |
Open Access |
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Notes |
; This work was supported by the Brazilian science agencies CNPq and FACEPE, Grant APQ-2017-1.05/12. MVM acknowledges support from the CAPES-PVE program. ; |
Approved |
Most recent IF: 1.404; 2014 IF: 0.942 |
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Call Number |
UA @ lucian @ c:irua:118743 |
Serial |
2494 |
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Author |
Laffez, P.; Chen, X.Y.; Banerjee, G.; Pezeril, T.; Rossell, M.D.; Van Tendeloo, G.; Lacorre, P.; Liu, J.M.; Liu, Z.-G. |
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Title |
Growth of La2Mo2O9 films on porous Al2O3 substrates by radio frequency magnetron sputtering |
Type |
A1 Journal article |
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Year |
2006 |
Publication |
Thin solid films : an international journal on the science and technology of thin and thick films |
Abbreviated Journal |
Thin Solid Films |
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Volume |
500 |
Issue |
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Pages |
27-33 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Publisher |
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Place of Publication |
Lausanne |
Editor |
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Language |
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Wos |
000235764600006 |
Publication Date |
2005-12-16 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0040-6090; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
1.879 |
Times cited |
15 |
Open Access |
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Notes |
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Approved |
Most recent IF: 1.879; 2006 IF: 1.666 |
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Call Number |
UA @ lucian @ c:irua:57000 |
Serial |
1396 |
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Author |
Pereira, J.R.V.; Tunes, T.M.; De Arruda, A.S.; Godoy, M. |
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Title |
Thermal properties of the mixed spin-1 and spin-3/2 Ising ferrimagnetic system with two different random single-ion anisotropies |
Type |
A1 Journal article |
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Year |
2018 |
Publication |
Physica: A : theoretical and statistical physics |
Abbreviated Journal |
Physica A |
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Volume |
500 |
Issue |
500 |
Pages |
265-272 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this work, we have performed Monte Carlo simulations to study a mixed spin-1 and spin-3/2 Ising ferrimagnetic system on a square lattice with two different random single-ion anisotropies. This lattice is divided in two interpenetrating sublattices with spins S-A = 1 in the sublattice A and S-B = 3/2 in the sublattice B. The exchange interaction between the spins on the sublattices is antiferromagnetic (J < 0). We used two random single-ion anisotropies, D-i(A) and D-j(B), on the sublattices A and B, respectively. We have determined the phase diagram of the model in the critical temperature T-c versus strength of the random single-ion anisotropy D plane and we shown that it exhibits only second-order phase transition lines. We also shown that this system displays compensation temperatures for some cases of the random single-ion distribution. (C) 2018 Elsevier B.V. All rights reserved. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000430027400025 |
Publication Date |
2018-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0378-4371 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.243 |
Times cited |
3 |
Open Access |
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| |
Notes |
; The authors acknowledge financial support by the Brazilian agencies CNPq, Brazil, CAPES, Brazil (Grant No. 88881.120851/2016-01) and FAPEMAT, Brazil. ; |
Approved |
Most recent IF: 2.243 |
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| |
Call Number |
UA @ lucian @ c:irua:150706UA @ admin @ c:irua:150706 |
Serial |
4985 |
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| Permanent link to this record |
| |
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| |
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Author |
Compernolle, T.; Van Passel, S.; Huisman, K.; Kort, P. |
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| |
Title |
The option to abandon : stimulating innovative groundwater remediation technologies characterized by technological uncertainty |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
Science Of The Total Environment |
Abbreviated Journal |
Sci Total Environ |
|
| |
Volume |
496 |
Issue |
|
Pages |
63-74 |
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| |
Keywords |
A1 Journal article; Economics |
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| |
Abstract |
Many studies on technology adoption demonstrate that uncertainty leads to a postponement of investments by integrating a wait option in the economic analysis. The aim of this study however is to demonstrate how the investment in new technologies can be stimulated by integrating an option to abandon. Furthermore, this real option analysis not only considers the ex ante decision analysis of the investment in a new technology under uncertainty, but also allows for an ex post evaluation of the investment. Based on a case study regarding the adoption of an innovative groundwater remediation strategy, it is demonstrated that when the option to abandon the innovative technology is taken into account, the decision maker decides to invest in this technology, while at the same time it determines an optimal timing to abandon the technology if its operation proves to be inefficient. To reduce uncertainty about the effectiveness of groundwater remediation technologies, samples are taken. Our analysis shows that when the initial belief in an effective innovative technology is low, it is important that these samples provide correct information in order to justify the adoption of the innovative technology. (C) 2014 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000342245600009 |
Publication Date |
2014-07-24 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0048-9697 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.9 |
Times cited |
4 |
Open Access |
|
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| |
Notes |
; ; |
Approved |
Most recent IF: 4.9; 2014 IF: 4.099 |
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| |
Call Number |
UA @ admin @ c:irua:119931 |
Serial |
6269 |
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| Permanent link to this record |
| |
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| |
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Author |
Nematollahi, P.; Neyts, E.C. |
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| |
Title |
Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): a comparative DFT study |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Applied surface science |
Abbreviated Journal |
Appl Surf Sci |
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| |
Volume |
496 |
Issue |
496 |
Pages |
143618 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
The ever increasing global production and dispersion of methane requires novel chemistry to transform it into easily condensable energy carriers that can be integrated into the chemical infrastructure. In this context, single atom catalysts have attracted considerable interest due to their outstanding catalytic activity. We here use density functional theory (DFT) computations to compare the reaction and activation energies of M and MN4 embedded graphene (M = Ni and Si) on the methane-to-methanol conversion near room temperature. Thermodynamically, conversion of methane to methanol is energetically favorable at ambient conditions. Both singlet and triplet spin state of the studied systems are considered in all of the calculations. The DFT results show that the barriers are significantly lower when the complexes are in the triplet state than in the singlet state. In particular, Si-G with the preferred spin multiplicity of triplet seems to be viable catalysts for methane oxidation thanks to the corresponding lower energy barriers and higher stability of the obtained configurations. Our results provide insights into the nature of methane conversion and may serve as guidance for fabricating cost-effective graphene-based single atom catalysts. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000488957400004 |
Publication Date |
2019-08-12 |
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| |
Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
0169-4332 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.387 |
Times cited |
2 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.387 |
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| |
Call Number |
UA @ admin @ c:irua:163695 |
Serial |
6294 |
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| Permanent link to this record |
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Author |
Lindeboom, R.E.F.; De Paepe, J.; Vanoppen, M.; Alonso-Fariñas, B.; Coessens, W.; Alloul, A.; Christiaens, M.E.R.; Dotremont, C.; Beckers, H.; Lamaze, B.; Demey, D.; Clauwaert, P.; Verliefde, A.R.D.; Vlaeminck, S.E. |
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| |
Title |
A five-stage treatment train for water recovery from urine and shower water for long-term human Space missions |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Desalination |
Abbreviated Journal |
Desalination |
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| |
Volume |
495 |
Issue |
|
Pages |
114634 |
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| |
Keywords |
A1 Journal article; Sustainable Energy, Air and Water Technology (DuEL) |
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| |
Abstract |
Long-term human Space missions will rely on regenerative life support as resupply of water, oxygen and food comes with constraints. The International Space Station (ISS) relies on an evaporation/condensation system to recover 74–85% of the water in urine, yet suffers from repetitive scaling and biofouling while employing hazardous chemicals. In this study, an alternative non-sanitary five-stage treatment train for one “astronaut” was integrated through a sophisticated monitoring and control system. This so-called Water Treatment Unit Breadboard (WTUB) successfully treated urine (1.2-L-d−1) with crystallisation, COD-removal, ammonification, nitrification and electrodialysis, before it was mixed with shower water (3.4-L-d−1). Subsequently, ceramic nanofiltration and single-pass flat-sheet RO were used. A four-months proof-of-concept period yielded: (i) chemical water quality meeting the hygienic standards of the European Space Agency, (ii) a 87-±-5% permeate recovery with an estimated theoretical primary energy requirement of 0.2-kWhp-L−1, (iii) reduced scaling potential without anti-scalant addition and (iv) and a significant biological reduction in biofouling potential resulted in stable but biofouling-limited RO permeability of 0.5 L-m−2-h−1-bar−1. Estimated mass breakeven dates and a comparison with the ISS Water Recovery System for a hypothetical Mars transit mission show that WTUB is a promising biological membrane-based alternative to heat-based systems for manned Space missions. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000582172900007 |
Publication Date |
2020-09-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0011-9164 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.9 |
Times cited |
|
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 9.9; 2020 IF: 5.527 |
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| |
Call Number |
UA @ admin @ c:irua:171514 |
Serial |
6523 |
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| Permanent link to this record |
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| |
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Author |
Veljkovic, D.; Tadić, M.; Peeters, F.M. |
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Title |
Intersublevel absorption in stacked n-type doped self-assembled quantum dots |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
Materials science forum |
Abbreviated Journal |
Mater Sci Forum |
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| |
Volume |
494 |
Issue |
|
Pages |
37-42 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The intersublevel absorption in n-doped InAs/GaAs self-assembled quantum-dot molecules composed of three quantum dots is theoretically considered. The transition matrix elements and the transition energies are found to vary considerably with the spacer thickness. For s polarized light, decreasing the thickness of the spacer between the dots brings about crossings between the transition matrix elements, but the overall absorption is not affected by the variation of the spacer thickness. For p-polarized light and thick spacers, there are no available transitions in the single quantum dot, but a few of them emerge as a result of the electron state splitting in the stacks of coupled quantum dots, which leads to a considerable increase of the transition matrix elements, exceeding by an order of magnitude values of the matrix elements for s-polarized light. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lausanne |
Editor |
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Language |
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Wos |
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Publication Date |
0000-00-00 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0255-5476; 1662-9752 |
ISBN |
|
Additional Links |
UA library record; WoS full record; |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
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| |
Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ lucian @ c:irua:94746 |
Serial |
1715 |
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| Permanent link to this record |
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Author |
Cautaerts, N.; Delville, R.; Dietz, W.; Verwerft, M. |
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Title |
Thermal creep properties of Ti-stabilized DIN 1.4970 (15-15Ti) austenitic stainless steel pressurized cladding tubes |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of nuclear materials |
Abbreviated Journal |
J Nucl Mater |
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| |
Volume |
493 |
Issue |
|
Pages |
154-167 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
This paper presents a large database of thermal creep data from pressurized unirradiated DIN 1.4970 Ti-stabilized austenitic stainless steel (i.e. EN 1515CrNiMoTiB or “15-15Ti”) cladding tubes from more than 1000 bi-axial creep tests conducted during the fast reactor R&D program of the DeBeNe (Deutschland-Belgium- Netherlands) consortium between the 1960's to the late 1980's. The data comprises creep rate and time-to-rupture between 600 and 750 degrees C and a large range of stresses. The data spans tests on material from around 70 different heats and 30 different melts. Around one fourth of the data was obtained from cold worked material, the rest was obtained on cold worked + aged (800 degrees C, 2 h) material. The data are graphically presented in log-log graphs. The creep rate data is fit with a sinh correlation, the time to rupture data is fit with a modified exponential function through the Larson-Miller parameter. Local equivalent parameters to Norton's law are calculated and compared to literature values for these types of steels and related to possible creep mechanisms. Some time to rupture data above 950 degrees C is compared to literature dynamic recrystallization data. Time to rupture data between 600 and 750 degrees C is also compared to literature data from 316 steel. Time to rupture was correlated directly to creep rate with the Monkman-Grant relationship at different temperatures. (C) 2017 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000408044000018 |
Publication Date |
2017-06-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
|
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| |
ISSN |
0022-3115 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.048 |
Times cited |
5 |
Open Access |
OpenAccess |
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Notes |
; ; |
Approved |
Most recent IF: 2.048 |
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| |
Call Number |
UA @ lucian @ c:irua:145686 |
Serial |
4753 |
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| Permanent link to this record |
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Author |
Ozcan, M.; Ozen, S.; Yagmurcukardes, M.; Sahin, H. |
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Title |
Structural, electronic and vibrational properties of ultra-thin octahedrally coordinated structure of EuO2 |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Journal Of Magnetism And Magnetic Materials |
Abbreviated Journal |
J Magn Magn Mater |
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| |
Volume |
493 |
Issue |
493 |
Pages |
165668 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Novel stable ultra-thin phases of europium oxide are investigated by means of state-of-the-art first principles calculations. Total energy calculations show that single layers of EuO2 and Eu(OH)(2) can be stabilized in an octahedrally coordinated (1T) atomic structure. However, phonon calculations reveal that although both structures are energetically feasible, only the 1T-EuO2 phase has dynamical stability. The phonon spectrum of 1T-EuO2 displays three Raman active modes; a non-degenerate out-of-plane A(1g) mode at 353.5 cm(-1) and two doubly-degenerate in-plane E-g modes at 304.3 cm(-1). Furthermore, magnetic ground state and electronic band dispersion calculations show that the single layer EuO2 is a metal with net magnetic moment of 5(mu B) per unitcell resulting in a half-metallic ferrimagnetic behavior. Moreover, robustness of the half-metallic ferrimagnetic characteristics of EuO2 is confirmed by the application of electric field and charging. Single layer 1T-EuO2, with its stable ultra-thin structure and half-metallic ferrimagnetic feature, is a promising novel material for nanoscale electronic and spintronic applications. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000486397800003 |
Publication Date |
2019-08-03 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
0304-8853 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
1 |
Open Access |
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Notes |
; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). HS acknowledges financial support from the TUBITAK under the project number 117F095. MY is supported by the Flemish Science Foundation (FWO-Vl) by a postdoctoral fellowship. ; |
Approved |
Most recent IF: 2.7; 2020 IF: 2.63 |
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Call Number |
UA @ admin @ c:irua:162755 |
Serial |
6323 |
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| Permanent link to this record |
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Author |
Maerivoet, S.; Tsonev, I.; Slaets, J.; Reniers, F.; Bogaerts, A. |
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Title |
Coupled multi-dimensional modelling of warm plasmas: Application and validation for an atmospheric pressure glow discharge in CO2/CH4/O2 |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
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Volume |
492 |
Issue |
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Pages |
152006 |
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Keywords |
A1 Journal Article; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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Abstract |
To support experimental research into gas conversion by warm plasmas, models should be developed to explain the experimental observations. These models need to describe all physical and chemical plasma properties in a coupled way. In this paper, we present a modelling approach to solve the complete set of assumed relevant equations, including gas flow, heat balance and species transport, coupled with a rather extensive chemistry set, consisting of 21 species, obtained by reduction of a more detailed chemistry set, consisting of 41 species. We apply this model to study the combined CO2 and CH4 conversion in the presence of O2, in a direct current atmospheric pressure glow discharge. Our model can predict the experimental trends, and can explain why higher O2 fractions result in higher CH4 conversion, namely due to the higher gas temperature, rather than just by additional chemical reactions. Indeed, our model predicts that when more O2 is added, the energy required to reach any set temperature (i.e., the enthalpy) drops, allowing the system to reach higher temperatures with similar amounts of energy. This is in turn related to the higher H2O fraction and lower H2 fraction formed in the plasma, as demonstrated by our model. Altogether, our new self-consistent model can capture the main physics and chemistry occurring in this warm plasma, which is an important step towards predictive modelling for plasma-based gas conversion. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2024-05-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1385-8947 |
ISBN |
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Additional Links |
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Impact Factor |
15.1 |
Times cited |
|
Open Access |
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Notes |
This research was supported by the Excellence of Science FWO-FNRS project (FWO grant ID G0I1822N; EOS ID 40007511) and the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No. 810182–SCOPE ERC Synergy project, and grant agreement No. 101081162–PREPARE ERC Proof of Concept project). computational resources and services used in this work were provided by the HPC core facility CalcUA of the Universiteit Antwerpen, and VSC (Flemish Supercomputer Center), funded by the Research Foundation – Flanders (FWO) and the Flemish Government. |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
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Call Number |
PLASMANT @ plasmant @ |
Serial |
9132 |
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| Permanent link to this record |
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Author |
Bafekry, A.; Mortazavic, B.; Shayesteh, S.F. |
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| |
Title |
Band gap and magnetism engineering in Dirac half-metallic Na2C nanosheet via layer thickness, strain and point defects |
Type |
A1 Journal article |
| |
Year |
2019 |
Publication |
Journal of magnetism and magnetic materials |
Abbreviated Journal |
J Magn Magn Mater |
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| |
Volume |
491 |
Issue |
491 |
Pages |
165565 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
Na2C is a novel two-dimensional material with Dirac Half-metal (DHM) characteristic, exhibiting a combination of single-spin massless Dirac fermions and half-semimetal. In this paper based on the first-principles calculations, we studied the mechanical, electronic, magnetic and optical properties of Na2C nanosheet. The elastic modulus of Na2C was measured to 18.5 N/m and isotropic, whereas it shows anisotropic tensile strengths of 2.85 and 2.04 N/m, for the loading along the zigzag and armchair directions, respectively. We found that Na2C, is a DHM with band gap of 0.7 eV in the up-spin channel and has 2 mu(B) magnetic moment per unit cell. In addition, we investigated the effects of number of atomic layers (thickness), electric field and strain on the possibility of further tuning of the electronic and magnetic properties of Na2C. Our calculations show that by increasing the number of layers from monolayer to bulk, a transition from DHM to ferromagnetic metal occurs with a high magnetic moments in the range of 16-30 mu(B). With applying an electric field on the Na2C bilayer (within the ferromagnetic and anti-ferromagnetic orders), energy band gap is slightly increased. In addition our results indicate that the electronic structure can be significantly modified by applying the mechanical straining. In this regard, under the biaxial strain (from 0% to – 8%) or large uniaxial strains (> – 6%), we observed the DHM to ferromagnetic-metal transition. Moreover, vacancy defects and atom substitutions can also effect the electronic and magnetic properties of Na2C nanosheet. Defective Na2C with single and double vacancies, was found to show the metallic response. With various atom substitutions this nanosheet exhibits; ferromagnetic-metal (Si and Be) with 5.2 and 3 mu(B); dilute-magnetic semiconductor (B and N) with 3 and 7 mu(B) magnetic moments, respectively. In the case of B or N atoms replacing the native C atom, the down-spin channel yields about 1 eV band gap. Interestingly, replacing the Na atoms in the native Na2C lattice with the Li can result in the formation of magnetic topological insulator phase with nontrivial band gap in the down-spin channel (25 meV and 0.15 eV) and up-spin channel (0.75 eV), in addition exhibit 8 mu(B) magnetic moment in the ground state. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000486396100010 |
Publication Date |
2019-07-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0304-8853 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.63 |
Times cited |
13 |
Open Access |
|
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| |
Notes |
; B. M. appreciates the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germanys Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). We acknowledge OpenMX team for OpenMX code. ; |
Approved |
Most recent IF: 2.63 |
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| |
Call Number |
UA @ admin @ c:irua:163697 |
Serial |
5408 |
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| Permanent link to this record |
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Author |
Lambrinou, K.; Charalampopoulou, E.; Van der Donck, T.; Delville, R.; Schryvers, D. |
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| |
Title |
Dissolution corrosion of 316L austenitic stainless steels in contact with static liquid lead-bismuth eutectic (LBE) at 500 °C |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Journal of nuclear materials |
Abbreviated Journal |
J Nucl Mater |
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| |
Volume |
490 |
Issue |
490 |
Pages |
9-27 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
This work addresses the dissolution corrosion behaviour of 316L austenitic stainless steels. For this purpose, solution-annealed and cold-deformed 316L steels were simultaneously exposed to oxygen-poor (<10-8 mass%) static liquid lead-bismuth eutectic (LBE) for 253e3282 h at 500 °C. Corrosion was consistently more severe for the cold-drawn steels than the solution-annealed steel, indicating the importance of the steel thermomechanical state. The thickness of the dissolution-affected zone was nonuniform, and sites of locally-enhanced dissolution were occasionally observed. The progress of LBE dissolution attack was promoted by the interplay of certain steel microstructural features (grain boundaries, deformation twin laths, precipitates) with the dissolution corrosion process. The identified dissolution mechanisms were selective leaching leading to steel ferritization, and non-selective leaching; the latter was mainly observed in the solution-annealed steel. The maximum corrosion rate decreased with exposure time and was found to be inversely proportional to the depth of dissolution attack. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000403132300002 |
Publication Date |
2017-04-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0022-3115 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.048 |
Times cited |
24 |
Open Access |
OpenAccess |
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| |
Notes |
The authors would like to acknowledge the following 316L stainless steel suppliers: Industeel, ArcelorMittal Group, for the 316LSA plate procured and characterised in the FP6 EUROTRANSDEMETRA project (Contract no. FI6W-CT-2004-516520); OLARRA Aceros Inoxidables, Spain, for the 316LH1 rod; and SIDERO STAAL nv, Belgium, for the 316LH2 rod. K. Lambrinou would like to thank J. Joris for technical support during the launching and follow up of all corrosion tests, J. Lim for the manufacturing and calibration of the oxygen sensors used in these tests, T. Lapauw for the XRD measurements on the pristine steels, and S. Van den Broeck for the FIB sample preparation. Special thanks to S. Gavrilov for fruitful and intense discussions. The authors gratefully acknowledge the funding provided in the framework of the ongoing development of the MYRRHA irradiation facility. The research leading to these results falls within the framework of the European Energy Research Alliance Joint Programme on Nuclear Materials (EERA JPNM). |
Approved |
Most recent IF: 2.048 |
|
| |
Call Number |
EMAT @ emat @ c:irua:142644 |
Serial |
4563 |
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| Permanent link to this record |
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| |
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Author |
Buczyńska, A.J.; Krata, A.; Van Grieken, R.; Brown, A.; Polezer, G.; De Wael, K.; Potgieter-Vermaak, S. |
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| |
Title |
Composition of PM2.5 and PM1 on high and low pollution event days and its relation to indoor air quality in a home for the elderly |
Type |
A1 Journal article |
| |
Year |
2014 |
Publication |
The science of the total environment |
Abbreviated Journal |
Sci Total Environ |
|
| |
Volume |
490 |
Issue |
|
Pages |
134-143 |
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| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
|
| |
Abstract |
Many studies probing the link between air quality and health have pointed towards associations between particulate matter (PM) exposure and decreased lung function, aggravation of respiratory diseases like asthma, premature death and increased hospitalisation admissions for the elderly and individuals with cardiopulmonary diseases. Of recent, it is believed that the chemical composition and physical properties of PM may contribute significantly to these adverse health effects. As part of a Belgian Science Policy project (Health effects of particulate matter in relation to physicalchemical characteristics and meteorology), the chemical composition (elemental and ionic compositions) and physical properties (PM mass concentrations) of PM were investigated, indoors and outdoors of old age homes in Antwerp. The case reported here specifically relates to high versus normal/low pollution event periods. PM mass concentrations for PM1 and PM2.5 fractions were determined gravimetrically after collection via impaction. These same samples were hence analysed by EDXRF spectrometry and IC for their elemental and ionic compositions, respectively. During high pollution event days, PM mass concentrations inside the old age home reached 53 μg m− 3 and 32 μg m− 3 whilst outside concentrations were 101 μg m− 3 and 46 μg m− 3 for PM2.5 and PM1, respectively. The sum of nss-sulphate, nitrate and ammonium, dominate the composition of PM, and contribute the most towards an increase in the PM during the episode days constituting 64% of ambient PM2.5 (52 μg m− 3) compared to 39% on non-episode days (10 μg m− 3). Other PM components, such as mineral dust, sea salt or heavy metals were found to be considerably higher during PM episodes but relatively less important. Amongst heavy metals Zn and Pb were found at the highest concentrations in both PM2.5 and PM1. Acidbase ionic balance equations were calculated and point to acidic aerosols during event days and acidic to alkaline aerosols during non-event days. No significant sources of indoor pollutants could be identified inside the old-age home as high correlations were found between outdoor and indoor PM, confirming mainly the outdoor origin of indoor air. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000347293800015 |
Publication Date |
2014-05-21 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
|
| |
ISSN |
0048-9697 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
4.9 |
Times cited |
27 |
Open Access |
|
|
| |
Notes |
; The work reported in this paper was financed by the Belgian Science Policy under the Science for Sustainable Development programme (SD/HE/01), the Flemish Scientific Fund (FWO:G.0873.11). We thank the direction and staff of the elderly homes for their support. The authors are thankful to the partners of the project Lotte Jacobs, Tim Nawrot and Benoit Nemery for taking care of project organization, Andy Delcoo, Jo Dewulf and Hugo De Backer from Royal Meteorological Institute, Brussels, Belgium for supplying the meteorological data. We acknowledge Dr. Laszlo Bencs for assistance regarding backward trajectory analyses and two reviewers for their constructive comments. The authors gratefully acknowledge the NOAA Air Resources Laboratory (ARL) for the provision of the HYSPLIT transport and dispersion model and/or READY website (http://www.ready.noaa.gov) used in this publication. ; |
Approved |
Most recent IF: 4.9; 2014 IF: 4.099 |
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| |
Call Number |
UA @ admin @ c:irua:117005 |
Serial |
5544 |
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| Permanent link to this record |
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| |
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Author |
Neyts, E.; Shibuta, Y.; Bogaerts, A. |
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| |
Title |
Bond switching regimes in nickel and nickel-carbon nanoclusters |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
|
| |
Volume |
488 |
Issue |
4/6 |
Pages |
202-205 |
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| |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
|
| |
Abstract |
Understanding the fundamental dynamics in carbon nanotube (CNT) catalysts is of primary importance to understand CNT nucleation. This Letter reports on calculated bond switching (BS) rates in pure and carbon containing nickel nanoclusters. The rates are analyzed in terms of their temperature dependent spatial distribution and the mobility of the cluster atoms. The BS mechanism is found to change from vibrational to diffusional at around 900 K, with a corresponding strong increase in activation energy. Furthermore, the BS activation energy is observed to decrease as the carbon content in the cluster increases, resulting in an effective liquification of the cluster. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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| |
Language |
|
Wos |
000275751900020 |
Publication Date |
2010-02-15 |
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| |
Series Editor |
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Series Title |
|
Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.815 |
Times cited |
20 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 1.815; 2010 IF: 2.282 |
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| |
Call Number |
UA @ lucian @ c:irua:80998 |
Serial |
248 |
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| Permanent link to this record |
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Author |
De Meyer, R.; Gorbanev, Y.; Ciocarlan, R.-G.; Cool, P.; Bals, S.; Bogaerts, A. |
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| |
Title |
Importance of plasma discharge characteristics in plasma catalysis: Dry reforming of methane vs. ammonia synthesis |
Type |
A1 Journal Article |
| |
Year |
2024 |
Publication |
Chemical Engineering Journal |
Abbreviated Journal |
Chemical Engineering Journal |
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| |
Volume |
488 |
Issue |
|
Pages |
150838 |
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| |
Keywords |
A1 Journal Article; Gas conversion Dry reforming of methane Ammonia Microdischarges Dielectric barrier discharge; Plasma, laser ablation and surface modeling Antwerp (PLASMANT) ; |
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| |
Abstract |
Plasma catalysis is a rapidly growing field, often employing a packed-bed dielectric barrier discharge plasma reactor. Such dielectric barrier discharges are complex, especially when a packing material (e.g., a catalyst) is introduced in the discharge volume. Catalysts are known to affect the plasma discharge, though the underlying mechanisms influencing the plasma physics are not fully understood. Moreover, the effect of the catalysts on the plasma discharge and its subsequent effect on the overall performance is often overlooked. In this work, we deliberately design and synthesize catalysts to affect the plasma discharge in different ways. These Ni or Co alumina-based catalysts are used in plasma-catalytic dry reforming of methane and ammonia synthesis. Our work shows that introducing a metal to the dielectric packing can affect the plasma discharge, and that the distribution of the metal is crucial in this regard. Further, the altered discharge can greatly influence the overall performance. In an atmospheric pressure dielectric barrier discharge reactor, this apparently more uniform plasma yields a significantly better performance for ammonia synthesis compared to the more conventional filamentary discharge, while it underperforms in dry reforming of methane. This study stresses the importance of analyzing the plasma discharge in plasma catalysis experiments. We hope this work encourages a more critical view on the plasma discharge characteristics when studying various catalysts in a plasma reactor. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
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Publication Date |
2024-03-30 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
1385-8947 |
ISBN |
|
Additional Links |
UA library record |
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| |
Impact Factor |
15.1 |
Times cited |
|
Open Access |
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| |
Notes |
This research was supported through long-term structural funding (Methusalem FFB15001C) and by the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme with grant agreement No 810182 (SCOPE ERC Synergy project) and with grant agreement No 815128 (REALNANO). We acknowledge the practical contribution of Senne Van Doorslaer. |
Approved |
Most recent IF: 15.1; 2024 IF: 6.216 |
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| |
Call Number |
PLASMANT @ plasmant @c:irua:205154 |
Serial |
9115 |
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| Permanent link to this record |
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Author |
Barba-Ortega, J.; Sardella, E.; Aguiar, J.A.; Peeters, F.M. |
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Title |
Non-conventional vortex configurations in a mesoscopic flat disk |
Type |
A1 Journal article |
| |
Year |
2013 |
Publication |
Physica: C : superconductivity |
Abbreviated Journal |
Physica C |
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| |
Volume |
487 |
Issue |
|
Pages |
47-55 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
The influence of superficial defects on the vortex configurations of a thin superconducting disk is investigated within the time dependent Ginzburg-Landau formalism. The free energy, magnetization, vorticity, and the Cooper pair density are calculated for both metastable and stable vortex configurations and different number of defects on its surface in the presence of an external magnetic field applied perpendicular to the disk area. We show that the competition between the confinement geometry and the geometric position of the defects leads to non-conventional vortex configurations which are not compatible with the symmetry of the sample geometry. Crown Copyright (C) 2013 Published by Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000317743300009 |
Publication Date |
2013-02-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
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| |
ISSN |
0921-4534; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.404 |
Times cited |
17 |
Open Access |
|
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| |
Notes |
; This work was partially supported by the Brazilian agencies CNPq, CAPES, FACEPE (APQ 0589-105/08), FAPESP, CNPq-FWO bilateral project, and Colombian Agencies Colciencias and DIB. ; |
Approved |
Most recent IF: 1.404; 2013 IF: 1.110 |
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| |
Call Number |
UA @ lucian @ c:irua:108486 |
Serial |
2344 |
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| Permanent link to this record |
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Author |
Georgieva, V.; Todorov, I.T.; Bogaerts, A. |
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Title |
Molecular dynamics simulation of oxide thin film growth: importance of the inter-atomic interaction potential |
Type |
A1 Journal article |
| |
Year |
2010 |
Publication |
Chemical physics letters |
Abbreviated Journal |
Chem Phys Lett |
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| |
Volume |
485 |
Issue |
4/6 |
Pages |
315-319 |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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| |
Abstract |
A molecular dynamics (MD) study of MgxAlyOz thin films grown by magnetron sputtering is presented using an ionic model and comparing two potential sets with formal and partial charges. The applicability of the model and the reliability of the potential sets for the simulation of thin film growth are discussed. The formal charge potential set was found to reproduce the thin film structure in close agreement with the structure of the experimentally grown thin films. Graphical abstract A molecular dynamics study of growth of MgxAlyOz thin films is presented using an ionic model and comparing two potential sets with formal and partial charges. The simulation results with the formal charge potential set showed a transition in the film from a crystalline to an amorphous structure, when the Mg metal content decreases below 50% in very close agreement with the structure of the experimentally deposited films. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000273782600010 |
Publication Date |
2010-01-05 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0009-2614; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.815 |
Times cited |
16 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 1.815; 2010 IF: 2.282 |
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Call Number |
UA @ lucian @ c:irua:80023 |
Serial |
2170 |
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| Permanent link to this record |
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Author |
Mahieu, S.; Ghekiere, P.; de Winter, G.; Depla, D.; de Gryse, R.; Lebedev, O.I.; Van Tendeloo, G. |
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Title |
Influence of the Ar/O2 ratio on the growth and biaxial alignment of yttria stabilized zirconia layers during reactive unbalanced magnetron sputtering |
Type |
A1 Journal article |
| |
Year |
2005 |
Publication |
Thin solid films : an international journal on the science and technology of thin and thick films |
Abbreviated Journal |
Thin Solid Films |
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| |
Volume |
484 |
Issue |
|
Pages |
18-25 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lausanne |
Editor |
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Language |
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Wos |
000230045900003 |
Publication Date |
2005-03-01 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
|
Series Issue |
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Edition |
|
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| |
ISSN |
0040-6090; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
1.879 |
Times cited |
23 |
Open Access |
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Notes |
|
Approved |
Most recent IF: 1.879; 2005 IF: 1.569 |
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Call Number |
UA @ lucian @ c:irua:54879 |
Serial |
1656 |
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| Permanent link to this record |
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Author |
Magnus, W.; Lemmens, L.; Brosens, F. |
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Title |
Quantum canonical ensemble : a projection operator approach |
Type |
A1 Journal article |
| |
Year |
2017 |
Publication |
Physica: A : theoretical and statistical physics |
Abbreviated Journal |
Physica A |
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Volume |
482 |
Issue |
|
Pages |
1-13 |
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Keywords |
A1 Journal article; Theory of quantum systems and complex systems; Condensed Matter Theory (CMT) |
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| |
Abstract |
Knowing the exact number of particles N, and taking this knowledge into account, the quantum canonical ensemble imposes a constraint on the occupation number operators. The constraint particularly hampers the systematic calculation of the partition function and any relevant thermodynamic expectation value for arbitrary but fixed N. On the other hand, fixing only the average number of particles, one may remove the above constraint and simply factorize the traces in Fock space into traces over single-particle states. As is well known, that would be the strategy of the grand-canonical ensemble which, however, comes with an additional Lagrange multiplier to impose the average number of particles. The appearance of this multiplier can be avoided by invoking a projection operator that enables a constraint-free computation of the partition function and its derived quantities in the canonical ensemble, at the price of an angular or contour integration. Introduced in the recent past to handle various issues related to particle-number projected statistics, the projection operator approach proves beneficial to a wide variety of problems in condensed matter physics for which the canonical ensemble offers a natural and appropriate environment. In this light, we present a systematic treatment of the canonical ensemble that embeds the projection operator into the formalism of second quantization while explicitly fixing N, the very number of particles rather than the average. Being applicable to both bosonic and fermionic systems in arbitrary dimensions, transparent integral representations are provided for the partition function Z(N) and the Helmholtz free energy F-N as well as for two- and four-point correlation functions. The chemical potential is not a Lagrange multiplier regulating the average particle number but can be extracted from FN+1 – F-N, as illustrated for a two-dimensional fermion gas. (C) 2017 Elsevier B.V. All rights reserved. |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Amsterdam |
Editor |
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Language |
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Wos |
000405885500001 |
Publication Date |
2017-04-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
|
Series Issue |
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Edition |
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| |
ISSN |
0378-4371 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
2.243 |
Times cited |
1 |
Open Access |
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| |
Notes |
; ; |
Approved |
Most recent IF: 2.243 |
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| |
Call Number |
UA @ lucian @ c:irua:145145 |
Serial |
4722 |
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| Permanent link to this record |
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| |
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Author |
Srivastava, A.K.; Yang, Z.; Schryvers, D.; van Hurnbeeck, J. |
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| |
Title |
Effect of annealing on cold-rolled Ni-Ti alloys |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Materials science and engineering: part A: structural materials: properties, microstructure and processing |
Abbreviated Journal |
Mat Sci Eng A-Struct |
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| |
Volume |
481 |
Issue |
Si |
Pages |
594-597 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000255716100123 |
Publication Date |
2007-06-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0921-5093; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.094 |
Times cited |
8 |
Open Access |
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| |
Notes |
Fwo; G0465.05 |
Approved |
Most recent IF: 3.094; 2008 IF: 1.806 |
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| |
Call Number |
UA @ lucian @ c:irua:69141 |
Serial |
797 |
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| Permanent link to this record |
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Author |
Yang, Z.Q.; Schryvers, D. |
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Title |
Electron energy-loss spectroscopy study of NiTi shape memory alloys |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Materials science and engineering: part A: structural materials: properties, microstructure and processing |
Abbreviated Journal |
Mat Sci Eng A-Struct |
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Volume |
481 |
Issue |
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Pages |
214-217 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000255716100041 |
Publication Date |
2007-06-11 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0921-5093; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.094 |
Times cited |
7 |
Open Access |
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Notes |
Gao |
Approved |
Most recent IF: 3.094; 2008 IF: 1.806 |
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Call Number |
UA @ lucian @ c:irua:69156 |
Serial |
934 |
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Author |
Tirry, W.; Schryvers, D. |
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Title |
In situ transmission electron microscopy of stress-induced martensite with focus on martensite twinning |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Materials science and engineering: part A: structural materials: properties, microstructure and processing |
Abbreviated Journal |
Mat Sci Eng A-Struct |
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Volume |
481 |
Issue |
Si |
Pages |
420-425 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000255716100087 |
Publication Date |
2007-06-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0921-5093; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.094 |
Times cited |
22 |
Open Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.094; 2008 IF: 1.806 |
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| |
Call Number |
UA @ lucian @ c:irua:69139 |
Serial |
1586 |
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| Permanent link to this record |
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Author |
Rotaru, G.-M.; Schryvers, D. |
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Title |
New (3(3)under-bar) long-period microtwin variant in the martensitic phase of the PtTi alloy |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Materials science and engineering: part A: structural materials: properties, microstructure and processing |
Abbreviated Journal |
Mat Sci Eng A-Struct |
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| |
Volume |
481 |
Issue |
Si |
Pages |
437-441 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
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Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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| |
Language |
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Wos |
000255716100090 |
Publication Date |
2007-06-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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| |
Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
0921-5093; |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.094 |
Times cited |
3 |
Open Access |
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| |
Notes |
Multimat |
Approved |
Most recent IF: 3.094; 2008 IF: 1.806 |
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| |
Call Number |
UA @ lucian @ c:irua:69140 |
Serial |
2300 |
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| Permanent link to this record |
