Records |
Author |
Xie, L.; Brault, P.; Coutanceau, C.; Bauchire, J.-M.; Caillard, A.; Baranton, S.; Berndt, J.; Neyts, E.C. |
Title |
Efficient amorphous platinum catalyst cluster growth on porous carbon : a combined molecular dynamics and experimental study |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Applied catalysis : B : environmental |
Abbreviated Journal |
Appl Catal B-Environ |
Volume |
162 |
Issue |
162 |
Pages |
21-26 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Amorphous platinum clusters supported on porous carbon have been envisaged for high-performance fuel cell electrodes. For this application, it is crucial to control the morphology of the Pt layer and the Ptsubstrate interaction to maximize activity and stability. We thus investigate the morphology evolution during Pt cluster growth on a porous carbon substrate employing atomic scale molecular dynamics simulations. The simulations are based on the Pt-C interaction potential using parameters derived from density functional theory and are found to yield a Pt cluster morphology similar to that observed in low loaded fuel cell electrodes prepared by plasma sputtering. Moreover, the simulations show amorphous Pt cluster growth in agreement with X-ray diffraction and transmission electron microscopy experiments on high performance low Pt content (10 μgPt cm−2) loaded fuel cell electrodes and provide a fundamental insight in the cluster growth mechanism. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000343686900003 |
Publication Date |
2014-06-26 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0926-3373; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
9.446 |
Times cited |
20 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 9.446; 2015 IF: 7.435 |
Call Number |
c:irua:117949 |
Serial |
874 |
Permanent link to this record |
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|
Author |
Vandenbroucke, A.M.; Aerts, R.; Van Gaens, W.; De Geyter, N.; Leys, C.; Morent, R.; Bogaerts, A. |
Title |
Modeling and experimental study of trichloroethylene abatement with a negative direct current corona discharge |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Plasma chemistry and plasma processing |
Abbreviated Journal |
Plasma Chem Plasma P |
Volume |
35 |
Issue |
35 |
Pages |
217-230 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this work, we study the abatement of dilute trichloroethylene (TCE) in air with a negative direct current corona discharge. A numerical model is used to theoretically investigate the underlying plasma chemistry for the removal of TCE, and a reaction pathway for the abatement of TCE is proposed. The Cl atom, mainly produced by dissociation of COCl, is one of the controlling species in the TCE destruction chemistry and contributes to the production of chlorine containing by-products. The effect of humidity on the removal efficiency is studied and a good agreement is found between experiments and the model for both dry (5 % relative humidity (RH)) and humid air (50 % RH). An increase of the relative humidity from 5 % to 50 % has a negative effect on the removal efficiency, decreasing by ±15 % in humid air. The main loss reactions for TCE are with ClO·, O· and CHCl2. Finally, the by-products and energy cost of TCE abatement are discussed. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
New York |
Editor |
|
Language |
|
Wos |
000347285800014 |
Publication Date |
2014-09-10 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0272-4324;1572-8986; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.355 |
Times cited |
9 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.355; 2015 IF: 2.056 |
Call Number |
c:irua:118882 |
Serial |
2108 |
Permanent link to this record |
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|
|
Author |
Van Eyndhoven, G.; Kurttepeli, M.; van Oers, C.J.; Cool, P.; Bals, S.; Batenburg, K.J.; Sijbers, J. |
Title |
Pore REconstruction and Segmentation (PORES) method for improved porosity quantification of nanoporous materials |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Ultramicroscopy |
Abbreviated Journal |
Ultramicroscopy |
Volume |
148 |
Issue |
148 |
Pages |
10-19 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab; Laboratory of adsorption and catalysis (LADCA) |
Abstract |
Electron tomography is currently a versatile tool to investigate the connection between the structure and properties of nanomaterials. However, a quantitative interpretation of electron tomography results is still far from straightforward. Especially accurate quantification of pore-space is hampered by artifacts introduced in all steps of the processing chain, i.e., acquisition, reconstruction, segmentation and quantification. Furthermore, most common approaches require subjective manual user input. In this paper, the PORES algorithm POre REconstruction and Segmentation is introduced; it is a tailor-made, integral approach, for the reconstruction, segmentation, and quantification of porous nanomaterials. The PORES processing chain starts by calculating a reconstruction with a nanoporous-specific reconstruction algorithm: the Simultaneous Update of Pore Pixels by iterative REconstruction and Simple Segmentation algorithm (SUPPRESS). It classifies the interior region to the pores during reconstruction, while reconstructing the remaining region by reducing the error with respect to the acquired electron microscopy data. The SUPPRESS reconstruction can be directly plugged into the remaining processing chain of the PORES algorithm, resulting in accurate individual pore quantification and full sample pore statistics. The proposed approach was extensively validated on both simulated and experimental data, indicating its ability to generate accurate statistics of nanoporous materials. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000345973000002 |
Publication Date |
2014-08-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0304-3991; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.843 |
Times cited |
7 |
Open Access |
OpenAccess |
Notes |
Colouratom; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); |
Approved |
Most recent IF: 2.843; 2015 IF: 2.436 |
Call Number |
c:irua:119083 |
Serial |
2672 |
Permanent link to this record |
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|
|
Author |
Wang, X.; Kustov, S.; Li, K.; Schryvers, D.; Verlinden, B.; Van Humbeeck, J. |
Title |
Effect of nanoprecipitates on the transformation behavior and functional properties of a Ti50.8 at.% Ni alloy with micron-sized grains |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Acta materialia |
Abbreviated Journal |
Acta Mater |
Volume |
82 |
Issue |
82 |
Pages |
224-233 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
In order to take advantage of both grain refinement and precipitation hardening effects, nanoscaled Ni4Ti3 precipitates are introduced in a Ti50.8 at.% Ni alloy with micron-sized grains (average grain size of 1.7 μm). Calorimetry, electrical resistance studies and thermomechanical tests were employed to study the transformation behavior and functional properties in relation to the obtained microstructure. A significant suppression of martensite transformation by the obtained microstructure is observed. The thermomechanical tests show that the advantageous properties of both grain refinement and precipitation hardening are combined in the developed materials, resulting in superior shape memory characteristics and stability of pseudoelasticity. It is concluded that introducing nanoscaled Ni4Ti3 precipitates into small grains is a new approach to improve the functional properties of NiTi shape memory alloys. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Oxford |
Editor |
|
Language |
|
Wos |
000347017800021 |
Publication Date |
2014-10-04 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1359-6454; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
5.301 |
Times cited |
51 |
Open Access |
|
Notes |
Fwo |
Approved |
Most recent IF: 5.301; 2015 IF: 4.465 |
Call Number |
c:irua:120469 |
Serial |
824 |
Permanent link to this record |
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|
|
Author |
Chemchuen, S.; Zhou, K.; Kabir, N.A.; Chen, Y.; Ke, X.; Van Tendeloo, G.; Verpoort, F. |
Title |
Tuning metal sites of DABCO MOF for gas purification at ambient conditions |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Microporous and mesoporous materials: zeolites, clays, carbons and related materials |
Abbreviated Journal |
Micropor Mesopor Mat |
Volume |
201 |
Issue |
201 |
Pages |
277-285 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
Metalorganic frameworks (MOFs) have emerged as new porous materials for capture and separation of binary gas mixtures. Tuning the metal sites in MOF structures has an impact on properties, which enhance affinity of gas adsorption and selectivity (e.g., surface area, cavity, electric field, etc.). The synthesis and characterization of a M-DABCO series (M = Ni, Co, Cu, Zn) of MOFs are described in this study. The experiments were conducted using multicomponent gas mixtures and the Ideal Adsorbed Solution Theory (IAST) was applied to determine the CO2/CH4 selectivity. Experimental adsorption isotherms were fitted with a model equation to evaluate the characteristic adsorption energy (Isosteric, Qst) of this series. The Ni metal in the M-DABCO series reveals the best performance concerning CO2 adsorption and CH4/CO2 selectivity at ambient conditions based on IAST calculations. The combination of characterizations, calculations and adsorption experiments were used to discuss the metal impact on the adsorption sites in the M-DABCO series at ambient conditions. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000345185200030 |
Publication Date |
2014-09-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1387-1811; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.615 |
Times cited |
38 |
Open Access |
|
Notes |
246791-Countatoms |
Approved |
Most recent IF: 3.615; 2015 IF: 3.453 |
Call Number |
c:irua:120473 |
Serial |
3748 |
Permanent link to this record |
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Author |
Zhang, F.; Vanmeensel, K.; Inokoshi, M.; Batuk, M.; Hadermann, J.; Van Meerbeek, B.; Naert, I.; Vleugels, J. |
Title |
Critical influence of alumina content on the low temperature degradation of 2-3 mol% yttria-stabilized TZP for dental restorations |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Journal of the European Ceramic Society |
Abbreviated Journal |
J Eur Ceram Soc |
Volume |
35 |
Issue |
35 |
Pages |
741-750 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The influence of 0.25, 2 and 5 wt.% alumina addition on the mechanical properties and low temperature degradation (LTD) of 3, 2.5 and 2 mol% yttria-stabilized TZP ceramics was investigated. The amount of alumina addition was observed to have a crucial impact on the degradation of Y-TZP ceramics. Independent on the yttria stabilizer content, 0.25 wt.% alumina had a higher degradation retarding effect to Y-TZP ceramics than 2 and 5 wt.% of alumina addition, which had a comparable effect. The apparent activation energy for the degradation process was increased by adding alumina, but it was the same for 0.255 wt.% alumina doped 3Y-TZP ceramics. For Y-TZPs containing a small amount of alumina addition, only the segregated Al3+ at the grain boundaries of the zirconia grains was effective to retard the degradation of Y-TZPs. The secondary phase Al2O3 grains increased the degradation kinetics, which might be attributed to the residual stresses. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
|
Place of Publication |
Barking |
Editor |
|
Language |
|
Wos |
000345201700032 |
Publication Date |
2014-09-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0955-2219; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
37 |
Open Access |
|
Notes |
Fwo G043110n |
Approved |
Most recent IF: 3.411; 2015 IF: 2.947 |
Call Number |
c:irua:121328 |
Serial |
544 |
Permanent link to this record |
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|
|
Author |
E. Zaghi, A.; Buffière, M.; Koo, J.; Brammertz, G.; Batuk, M.; Verbist, C.; Hadermann, J.; Kim, W.K.; Meuris, M.; Poortmans, J.; Vleugels, J.; |
Title |
Effect of selenium content of CuInSex alloy nanopowder precursors on recrystallization of printed CuInSe2 absorber layers during selenization heat treatment |
Type |
A1 Journal article |
Year |
2014 |
Publication |
Thin solid films : an international journal on the science and technology of thin and thick films |
Abbreviated Journal |
Thin Solid Films |
Volume |
|
Issue |
|
Pages |
1-7 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Polycrystalline CuInSe2 semiconductors are efficient light absorber materials for thin film solar cell technology, whereas printing is one of the promising low cost and non-vacuum approaches for the fabrication of thin film solar cells. The printed precursors are transformed into a dense polycrystalline CuInSe2 semiconductor film via thermal treatment in ambient selenium atmosphere (selenization). In this study, the effect of the selenium content in high purity mechanically synthesized CuInSex (x = 2, 1.5, 1 or 0.5) alloy precursors on the recrystallization of the CuInSe2 phase during the selenization process was investigated. The nanostructure and phase variation of CuInSex nanopowders were investigated by different characterization techniques. The recrystallization process of the 12 μm thick CuInSex coatings into the CuInSe2 phase during selenization in selenium vapor was investigated via in-situ high temperature X-ray diffraction. The CuInSex precursors with lower selenium content showed a more pronounced phase conversion into CuInSe2 compared to the higher selenium content CuInSex precursors. Moreover, the CuInSex (x = 0.5 and 1) precursor resulted in a denser polycrystalline CuInSe2 semiconductor film with larger crystals. This could be attributed to a more intensive atomic interdiffusion within the CuInSex precursor system compared to a CuInSe2 phase precursor, and the formation of intermediate CuSe and CuSe2 fluxing phases during selenization. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
Lausanne |
Editor |
|
Language |
|
Wos |
000352225900004 |
Publication Date |
2014-10-13 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0040-6090; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.879 |
Times cited |
7 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.879; 2014 IF: 1.759 |
Call Number |
c:irua:121330 |
Serial |
834 |
Permanent link to this record |
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|
Author |
Gul, B.; Tinck, S.; De Schepper, P.; Aman-ur-Rehman; Bogaerts, A. |
Title |
Numerical investigation of HBr/He transformer coupled plasmas used for silicon etching |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Journal of physics: D: applied physics |
Abbreviated Journal |
J Phys D Appl Phys |
Volume |
48 |
Issue |
48 |
Pages |
025202 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
A two-dimensional hybrid Monte Carlofluid model is applied to study HBr/He inductively coupled plasmas used for etching of Si. Complete sets of gas-phase and surface reactions are presented and the effects of the gas mixing ratio on the plasma characteristics and on the etch rates are discussed. A comparison with experimentally measured etch rates is made to validate the modelling results. The etch rate in the HBr plasma is found to be quite low under the investigated conditions compared to typical etch rates of Si with F- or Cl-containing gases. This allows for a higher control and fine-tuning of the etch rate when creating ultra-small features. Our calculations predict a higher electron temperature at higher He fraction, because the electrons do not lose their energy so efficiently in vibrational and rotational excitations. As a consequence, electron impact ionization and dissociation become more important, yielding higher densities of ions, electrons and H atoms. This results in more pronounced sputtering of the surface. Nevertheless, the overall etch rate decreases upon increasing He fraction, suggesting that chemical etching is still the determining factor for the overall etch rate. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000347980100011 |
Publication Date |
2014-12-10 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0022-3727;1361-6463; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.588 |
Times cited |
7 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.588; 2015 IF: 2.721 |
Call Number |
c:irua:121335 |
Serial |
2394 |
Permanent link to this record |
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|
|
Author |
Khosravian, N.; Bogaerts, A.; Huygh, S.; Yusupov, M.; Neyts, E.C. |
Title |
How do plasma-generated OH radicals react with biofilm components? Insights from atomic scale simulations |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Biointerphases |
Abbreviated Journal |
Biointerphases |
Volume |
10 |
Issue |
10 |
Pages |
029501 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The application of nonthermal atmospheric pressure plasma is emerging as an alternative and efficient technique for the inactivation of bacterial biofilms. In this study, reactive molecular dynamics simulations were used to examine the reaction mechanisms of hydroxyl radicals, as key reactive oxygen plasma species in biological systems, with several organic molecules (i.e., alkane, alcohol, carboxylic acid, and amine), as prototypical components of biomolecules in the biofilm. Our results demonstrate that organic molecules containing hydroxyl and carboxyl groups may act as trapping agents for the OH radicals. Moreover, the impact of OH radicals on N-acetyl-glucosamine, as constituent component of staphylococcus epidermidis biofilms, was investigated. The results show how impacts of OH radicals lead to hydrogen abstraction and subsequent molecular damage. This study thus provides new data on the reaction mechanisms of plasma species, and particularly the OH radicals, with fundamental components of bacterial biofilms. |
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 |
000357195600019 |
Publication Date |
2014-12-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
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Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1934-8630;1559-4106; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.603 |
Times cited |
10 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.603; 2015 IF: 3.374 |
Call Number |
c:irua:121371 |
Serial |
1492 |
Permanent link to this record |
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Author |
Colla, M.-S.; Amin-Ahmadi, B.; Idrissi, H.; Malet, L.; Godet, S.; Raskin, J.-P.; Schryvers, D.; Pardoen, T. |
Title |
Dislocation-mediated relaxation in nanograined columnar palladium films revealed by on-chip time-resolved HRTEM testing |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Nature communications |
Abbreviated Journal |
Nat Commun |
Volume |
6 |
Issue |
6 |
Pages |
5922 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
Abstract |
The high-rate sensitivity of nanostructured metallic materials demonstrated in the recent literature is related to the predominance of thermally activated deformation mechanisms favoured by a large density of internal interfaces. Here we report time-resolved high-resolution electron transmission microscopy creep tests on thin nanograined films using on-chip nanomechanical testing. Tests are performed on palladium, which exhibited unexpectedly large creep rates at room temperature. Despite the small 30-nm grain size, relaxation is found to be mediated by dislocation mechanisms. The dislocations interact with the growth nanotwins present in the grains, leading to a loss of coherency of twin boundaries. The density of stored dislocations first increases with applied deformation, and then decreases with time to drive additional deformation while no grain boundary mechanism is observed. This fast relaxation constitutes a key issue in the development of various micro- and nanotechnologies such as palladium membranes for hydrogen applications. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
|
Editor |
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Language |
|
Wos |
000348742300002 |
Publication Date |
2015-01-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2041-1723; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
12.124 |
Times cited |
34 |
Open Access |
|
Notes |
Iap7/21; Fwo G012012n |
Approved |
Most recent IF: 12.124; 2015 IF: 11.470 |
Call Number |
c:irua:122045 |
Serial |
731 |
Permanent link to this record |
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Author |
Bekaert, J.; Saniz, R.; Partoens, B.; Lamoen, D. |
Title |
First-principles study of carbon impurities in CuInSe2 and CuGaSe2, present in non-vacuum synthesis methods |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
117 |
Issue |
117 |
Pages |
015104 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
A first-principles study of the structural and electronic properties of carbon impurities in CuInSe2 and CuGaSe2 is presented. Carbon is present in organic molecules in the precursor solutions used in non-vacuum growth methods for CuInSe2 and CuGaSe2 based photovoltaic cells. These growth methods make more efficient use of material, time, and energy than traditional vacuum methods. The formation energies of several carbon impurities are calculated using the hybrid HSE06 functional. C Cu acts as a shallow donor, CIn and interstitial C yield deep donor levels in CuInSe2, while in CuGaSe2 CGa and interstitial C act as deep amphoteric defects. So, these defects reduce the majority carrier (hole) concentration in p-type CuInSe2 and CuGaSe2 by compensating the acceptor levels. The deep defects are likely to act as recombination centers for the photogenerated charge carriers and are thus detrimental for the performance of the photovoltaic cells. On the other hand, the formation energies of the carbon impurities are high, even under C-rich growth conditions. Thus, few C impurities will form in CuInSe2 and CuGaSe2 in thermodynamic equilibrium. However, the deposition of the precursor solution in non-vacuum growth methods presents conditions far from thermodynamic equilibrium. In this case, our calculations show that C impurities formed in non-equilibrium tend to segregate from CuInSe2 and CuGaSe2 by approaching thermodynamic equilibrium, e.g., via thorough annealing. |
Address |
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Corporate Author |
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Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000347958600055 |
Publication Date |
2015-01-07 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-8979;1089-7550; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
6 |
Open Access |
|
Notes |
FWO G015013; Hercules |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
Call Number |
c:irua:122064 |
Serial |
1215 |
Permanent link to this record |
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|
|
Author |
Guerrero, A.; Pfannmöller, M.; Kovalenko, A.; Ripolles, T.S.; Heidari, H.; Bals, S.; Kaufmann, L.-D.; Bisquert, J.; Garcia-Belmonte, G. |
Title |
Nanoscale mapping by electron energy-loss spectroscopy reveals evolution of organic solar cell contact selectivity |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Organic electronics: physics, materials, applications |
Abbreviated Journal |
Org Electron |
Volume |
16 |
Issue |
16 |
Pages |
227-233 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Organic photovoltaic (OPV) devices are on the verge of commercialization being long-term stability a key challenge. Morphology evolution during lifetime has been suggested to be one of the main pathways accounting for performance degradation. There is however a lack of certainty on how specifically the morphology evolution relates to individual electrical parameters on operating devices. In this work a case study is created based on a thermodynamically unstable organic active layer which is monitored over a period of one year under non-accelerated degradation conditions. The morphology evolution is revealed by compositional analysis of ultrathin cross-sections using nanoscale imaging in scanning transmission electron microscopy (STEM) coupled with electron energy-loss spectroscopy (EELS). Additionally, devices are electrically monitored in real-time using the non-destructive electrical techniques capacitance-voltage (C-V) and Impedance Spectroscopy (IS). By comparison of imaging and electrical techniques the relationship between nanoscale morphology and individual electrical parameters of device operation can be conclusively discerned. It is ultimately observed how the change in the cathode contact properties occurring after the migration of fullerene molecules explains the improvement in the overall device performance. (C) 2014 Elsevier B.V. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
|
Place of Publication |
London |
Editor |
|
Language |
|
Wos |
000345649500029 |
Publication Date |
2014-11-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1566-1199; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.399 |
Times cited |
24 |
Open Access |
OpenAccess |
Notes |
287594 Sunflower; 335078 Colouratom; ECAS_Sara; (ROMEO:green; preprint:; postprint:can ; pdfversion:cannot); |
Approved |
Most recent IF: 3.399; 2015 IF: 3.827 |
Call Number |
c:irua:122169 |
Serial |
2267 |
Permanent link to this record |
|
|
|
Author |
Magnus, W.; Nelissen, K. |
Title |
Quantum diffusion: A simple, exactly solvable model |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physica: A : theoretical and statistical physics |
Abbreviated Journal |
Physica A |
Volume |
417 |
Issue |
417 |
Pages |
96-101 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We propose a simple quantum mechanical model describing the time dependent diffusion current between two fermion reservoirs that were initially disconnected and characterized by different densities or chemical potentials. The exact, analytical solution of the model yields the transient behavior of the coupled fermion systems evolving to a final steady state, whereas the long-time behavior is determined by a power law rather than by exponential decay. Similar results are obtained for the entropy production which is proportional to the diffusion current. (C) 2014 Elsevier B.V. All rights reserved. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Amsterdam |
Editor |
|
Language |
|
Wos |
000345721800011 |
Publication Date |
2014-09-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0378-4371; |
ISBN |
|
Additional Links |
UA library record; WoS full record |
Impact Factor |
2.243 |
Times cited |
|
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 2.243; 2015 IF: 1.732 |
Call Number |
c:irua:122170 |
Serial |
2777 |
Permanent link to this record |
|
|
|
Author |
Kozák, T.; Bogaerts, A. |
Title |
Evaluation of the energy efficiency of CO2 conversion in microwave discharges using a reaction kinetics model |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
24 |
Issue |
24 |
Pages |
015024 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
We use a zero-dimensional reaction kinetics model to simulate CO2 conversion in microwave discharges where the excitation of the vibrational levels plays a significant role in the dissociation kinetics. The model includes a description of the CO2 vibrational kinetics, taking into account state-specific VT and VV relaxation reactions and the effect of vibrational excitation on other chemical reactions. The model is used to simulate a general tubular microwave reactor, where a stream of CO2 flows through a plasma column generated by microwave radiation. We study the effects of the internal plasma parameters, namely the reduced electric field, electron density and the total specific energy input, on the CO2 conversion and its energy efficiency. We report the highest energy efficiency (up to 30%) for a specific energy input in the range 0.41.0 eV/molecule and a reduced electric field in the range 50100 Td and for high values of the electron density (an ionization degree greater than 10−5). The energy efficiency is mainly limited by the VT relaxation which contributes dominantly to the vibrational energy losses and also contributes significantly to the heating of the reacting gas. The model analysis provides useful insight into the potential and limitations of CO2 conversion in microwave discharges. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000348298200025 |
Publication Date |
2014-12-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0963-0252;1361-6595; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.302 |
Times cited |
100 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.302; 2015 IF: 3.591 |
Call Number |
c:irua:122243 |
Serial |
1087 |
Permanent link to this record |
|
|
|
Author |
Dumpala, S.; Broderick, S.R.; Khalilov, U.; Neyts, E.C.; van Duin, A.C.T.; Provine, J.; Howe, R.T.; Rajan, K. |
Title |
Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Applied physics letters |
Abbreviated Journal |
Appl Phys Lett |
Volume |
106 |
Issue |
106 |
Pages |
011602 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this paper, we quantitatively investigate with atom probe tomography, the effect of temperature on the interfacial transition layer suboxide species due to the thermal oxidation of silicon. The chemistry at the interface was measured with atomic scale resolution, and the changes in chemistry and intermixing at the interface were identified on a nanometer scale. We find an increase of suboxide (SiOx) concentration relative to SiO2 and increased oxygen ingress with elevated temperatures. Our experimental findings are in agreement with reactive force field molecular dynamics simulations. This work demonstrates the direct comparison between atom probe derived chemical profiles and atomistic-scale simulations for transitional interfacial layer of suboxides as a function of temperature. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000347976900008 |
Publication Date |
2015-01-06 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0003-6951;1077-3118; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.411 |
Times cited |
19 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.411; 2015 IF: 3.302 |
Call Number |
c:irua:122300 |
Serial |
1679 |
Permanent link to this record |
|
|
|
Author |
Kolev, S.; Bogaerts, A. |
Title |
A 2D model for a gliding arc discharge |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
24 |
Issue |
24 |
Pages |
015025 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In this study we report on a 2D fluid model of a gliding arc discharge in argon. Despite the 3D nature of the discharge, 2D models are found to be capable of providing very useful information about the operation of the discharge. We employ two modelsan axisymmetric and a Cartesian one. We show that for the considered experiment and the conditions of a low current arc (around 30 mA) in argon, there is no significant heating of the cathode surface and the discharge is sustained by field electron emission from the cathode accompanied by the formation of a cathode spot. The obtained discharge power and voltage are relatively sensitive to the surface properties and particularly to the surface roughness, causing effectively an amplification of the normal electric field. The arc body and anode region are not influenced by this and depend mainly on the current value. The gliding of the arc is modelled by means of a 2D Cartesian model. The arcelectrode contact points are analysed and the gliding mechanism along the electrode surface is discussed. Following experimental observations, the cathode spot is simulated as jumping from one point to another. A complete arc cycle is modelled from initial ignition to arc decay. The results show that there is no interaction between the successive gliding arcs. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000348298200026 |
Publication Date |
2014-12-23 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0963-0252;1361-6595; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.302 |
Times cited |
34 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.302; 2015 IF: 3.591 |
Call Number |
c:irua:122538 c:irua:122538 c:irua:122538 c:irua:122538 |
Serial |
3 |
Permanent link to this record |
|
|
|
Author |
Zhang, Y.-R.; Tinck, S.; De Schepper, P.; Wang, Y.-N.; Bogaerts, A. |
Title |
Modeling and experimental investigation of the plasma uniformity in CF4/O2 capacitively coupled plasmas, operating in single frequency and dual frequency regime |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Journal of vacuum science and technology: A: vacuum surfaces and films |
Abbreviated Journal |
J Vac Sci Technol A |
Volume |
33 |
Issue |
33 |
Pages |
021310 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
A two-dimensional hybrid Monte Carlofluid model, incorporating a full-wave solution of Maxwell's equations, is employed to describe the behavior of high frequency (HF) and very high frequency capacitively coupled plasmas (CCPs), operating both at single frequency (SF) and dual frequency (DF) in a CF4/O2 gas mixture. First, the authors investigate the plasma composition, and the simulations reveal that besides CF4 and O2, also COF2, CF3, and CO2 are important neutral species, and CF+3 and F− are the most important positive and negative ions. Second, by comparing the results of the model with and without taking into account the electromagnetic effects for a SF CCP, it is clear that the electromagnetic effects are important, both at 27 and 60 MHz, because they affect the absolute values of the calculation results and also (to some extent) the spatial profiles, which accordingly affects the uniformity in plasma processing. In order to improve the plasma radial uniformity, which is important for the etch process, a low frequency (LF) source is added to the discharge. Therefore, in the major part of the paper, the plasma uniformity is investigated for both SF and DF CCPs, operating at a HF of 27 and 60 MHz and a LF of 2 MHz. For this purpose, the authors measure the etch rates as a function of position on the wafer in a wide range of LF powers, and the authors compare them with the calculated fluxes toward the wafer of the plasma species playing a role in the etch process, to explain the trends in the measured etch rate profiles. It is found that at a HF of 60 MHz, the uniformity of the etch rate is effectively improved by adding a LF power of 2 MHz and 300 W, while its absolute value increases by about 50%, thus a high etch rate with a uniform distribution is observed under this condition. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000355739500026 |
Publication Date |
2015-01-29 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0734-2101;1520-8559; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.374 |
Times cited |
3 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.374; 2015 IF: 2.322 |
Call Number |
c:irua:122650 |
Serial |
2107 |
Permanent link to this record |
|
|
|
Author |
Sarmadian, N.; Saniz, R.; Partoens, B.; Lamoen, D. |
Title |
Ab initio study of shallow acceptors in bixbyite V2O3 |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Journal of applied physics |
Abbreviated Journal |
J Appl Phys |
Volume |
117 |
Issue |
117 |
Pages |
015703 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
We present the results of our study on p-type dopability of bixbyite V2O3 using the Heyd, Scuseria, and Ernzerhof hybrid functional (HSE06) within the density functional theory (DFT) formalism. We study vanadium and oxygen vacancies as intrinsic defects and substitutional Mg, Sc, and Y as extrinsic defects. We find that Mg substituting V acts as a shallow acceptor, and that oxygen vacancies are electrically neutral. Hence, we predict Mg-doped V2O3 to be a p-type conductor. Our results also show that vanadium vacancies are relatively shallow, with a binding energy of 0.14 eV, so that they might also lead to p-type conductivity. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
American Institute of Physics |
Place of Publication |
New York, N.Y. |
Editor |
|
Language |
|
Wos |
000347958600067 |
Publication Date |
2015-01-05 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0021-8979;1089-7550; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.068 |
Times cited |
3 |
Open Access |
|
Notes |
FWO G015013; Hercules |
Approved |
Most recent IF: 2.068; 2015 IF: 2.183 |
Call Number |
c:irua:122728 |
Serial |
35 |
Permanent link to this record |
|
|
|
Author |
Chen, Z.; Tan, Z.; Ji, G.; Schryvers, D.; Ouyang, Q.; Li, Z. |
Title |
Effect of interface evolution on thermal conductivity of vacuum hot pressed SiC/Al composites |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Advanced engineering materials |
Abbreviated Journal |
Adv Eng Mater |
Volume |
17 |
Issue |
17 |
Pages |
1076-1084 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
The SiC/Al composites have been fabricated by a vacuum hot pressing (VHP) process in order to study the effect of interface evolution on the global thermal conductivity (TC). By optimizing the VHP parameters of sintering temperature and time, the three different kinds of SiC/Al interface configurations, that is, non-bonded, diffusion-bonded, and reaction-bonded interfaces, are formed and identified by measurement of relative density, X-ray diffraction, scanning and (high-resolution) transmission electron microscopy. The VHPed composite sintered at 655 °C for 60 min is fully dense and presents a tightly-adhered and clean SiC/Al interface at the nanoscale, the ideal diffusion-bonded interface being the most favorable for minimizing interfacial thermal resistance, which in turn results in the highest TC of around 270 W/mK. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
Language |
|
Wos |
000357680700019 |
Publication Date |
2015-01-02 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1438-1656; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.319 |
Times cited |
9 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.319; 2015 IF: 1.758 |
Call Number |
c:irua:123000 |
Serial |
818 |
Permanent link to this record |
|
|
|
Author |
Ozkan, A.; Dufour, T.; Arnoult, G.; De Keyzer, P.; Bogaerts, A.; Reniers, F. |
Title |
CO2-CH4 conversion and syngas formation at atmospheric pressure using a multi-electrode dielectric barrier discharge |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Journal of CO2 utilization |
Abbreviated Journal |
J Co2 Util |
Volume |
9 |
Issue |
9 |
Pages |
74-81 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The conversion of CO2 and CH4 into value-added chemicals is studied in a new geometry of a dielectric barrier discharge (DBD) with multi-electrodes, dedicated to the treatment of high gas flow rates. Gas chromatography is used to define the CO2 and CH4 conversion as well as the yields of the products of decomposition (CO, O2 and H2) and of recombination (C2H4, C2H6 and CH2O). The influence of three parameters is investigated on the conversion: the CO2 and CH4 flow rates, the plasma power and the nature of the carrier gas (argon or helium). The energy efficiency of the CO2 conversion is estimated and compared with those of similar atmospheric plasma sources. Our DBD reactor shows a good compromise between a good energy efficiency and the treatment of a large CO2 flow rate. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
|
Editor |
|
Language |
|
Wos |
000350088700010 |
Publication Date |
2015-01-28 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
2212-9820; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.292 |
Times cited |
57 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 4.292; 2015 IF: 3.091 |
Call Number |
c:irua:123029 |
Serial |
3522 |
Permanent link to this record |
|
|
|
Author |
Amini, M.N.; Saniz, R.; Lamoen, D.; Partoens, B. |
Title |
The role of the VZn-NO-H complex in the p-type conductivity in ZnO |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physical chemistry, chemical physics |
Abbreviated Journal |
Phys Chem Chem Phys |
Volume |
17 |
Issue |
17 |
Pages |
5485-5489 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
Abstract |
Past research efforts aiming at obtaining stable p-type ZnO have been based on complexes involving nitrogen doping. A recent experiment by (J. G. Reynolds et al., Appl. Phys. Lett., 2013, 102, 152114) demonstrated a significant ([similar]1018 cm−3) p-type behavior in N-doped ZnO films after appropriate annealing. The p-type conductivity was attributed to a VZnNOH shallow acceptor complex, formed by a Zn vacancy (VZn), N substituting O (NO), and H interstitial (Hi). We present here a first-principles hybrid functional study of this complex compared to the one without hydrogen. Our results confirm that the VZnNOH complex acts as an acceptor in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZnNO, a complex known to exhibit (unstable) p-type behavior. However, this additional H atom also occupies the hole level at the origin of the shallow behavior of VZnNO, leaving only two states empty higher in the band gap and making the VZnNOH complex a deep acceptor. Therefore, we conclude that the cause of the observed p-type conductivity in experiment is not the presence of the VZnNOH complex, but probably the formation of the VZnNO complex during the annealing process. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Cambridge |
Editor |
|
Language |
|
Wos |
000349616400080 |
Publication Date |
2015-01-20 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1463-9076;1463-9084; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
4.123 |
Times cited |
20 |
Open Access |
|
Notes |
FWO G021614N; FWO G015013; FWO G018914N; GOA; Hercules |
Approved |
Most recent IF: 4.123; 2015 IF: 4.493 |
Call Number |
c:irua:123218 |
Serial |
3592 |
Permanent link to this record |
|
|
|
Author |
Peerenboom, K.; Parente, A.; Kozák, T.; Bogaerts, A.; Degrez, G. |
Title |
Dimension reduction of non-equilibrium plasma kinetic models using principal component analysis |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Plasma sources science and technology |
Abbreviated Journal |
Plasma Sources Sci T |
Volume |
24 |
Issue |
24 |
Pages |
025004 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
The chemical complexity of non-equilibrium plasmas poses a challenge for plasma modeling because of the computational load. This paper presents a dimension reduction method for such chemically complex plasmas based on principal component analysis (PCA). PCA is used to identify a low-dimensional manifold in chemical state space that is described by a small number of parameters: the principal components. Reduction is obtained since continuity equations only need to be solved for these principal components and not for all the species. Application of the presented method to a CO2 plasma model including state-to-state vibrational kinetics of CO2 and CO demonstrates the potential of the PCA method for dimension reduction. A manifold described by only two principal components is able to predict the CO2 to CO conversion at varying ionization degrees very accurately. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
Institute of Physics |
Place of Publication |
Bristol |
Editor |
|
Language |
|
Wos |
000356816200008 |
Publication Date |
2015-01-27 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0963-0252;1361-6595; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.302 |
Times cited |
11 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 3.302; 2015 IF: 3.591 |
Call Number |
c:irua:123534 |
Serial |
704 |
Permanent link to this record |
|
|
|
Author |
Yusupov, M.; Neyts, E.C.; Verlackt, C.C.; Khalilov, U.; van Duin, A.C.T.; Bogaerts, A. |
Title |
Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species : a reactive molecular dynamics study |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Plasma processes and polymers |
Abbreviated Journal |
Plasma Process Polym |
Volume |
12 |
Issue |
12 |
Pages |
162-171 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
Reactive molecular dynamics simulations are performed to study the interaction of reactive oxygen species, such as OH, HO2 and H2O2, with the endotoxic biomolecule lipid A of the gram-negative bacterium Escherichia coli. It is found that the aforementioned plasma species can destroy the lipid A, which consequently results in reducing its toxic activity. All bond dissociation events are initiated by hydrogen-abstraction reactions. However, the mechanisms behind these dissociations are dependent on the impinging plasma species, i.e. a clear difference is observed in the mechanisms upon impact of HO2 radicals and H2O2 molecules on one hand and OH radicals on the other hand. Our simulation results are in good agreement with experimental observations. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
|
Place of Publication |
Weinheim |
Editor |
|
Language |
|
Wos |
000350275400005 |
Publication Date |
2014-09-17 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
1612-8850; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.846 |
Times cited |
18 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 2.846; 2015 IF: 2.453 |
Call Number |
c:irua:123540 |
Serial |
1589 |
Permanent link to this record |
|
|
|
Author |
Liu, Y.-X.; Zhang, Y.-R.; Bogaerts, A.; Wang, Y.-N. |
Title |
Electromagnetic effects in high-frequency large-area capacitive discharges : a review |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Journal of vacuum science and technology: A: vacuum surfaces and films |
Abbreviated Journal |
J Vac Sci Technol A |
Volume |
33 |
Issue |
33 |
Pages |
020801 |
Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
Abstract |
In traditional capacitively coupled plasmas, the discharge can be described by an electrostatic model, in which the Poisson equation is employed to determine the electrostatic electric field. However, current plasma reactors are much larger and driven at a much higher frequency. If the excitation wavelength k in the plasma becomes comparable to the electrode radius, and the plasma skin depth d becomes comparable to the electrode spacing, the electromagnetic (EM) effects will become significant and compromise the plasma uniformity. In this regime, capacitive discharges have to be described by an EM model, i.e., the full set of Maxwells equations should be solved to address the EM effects. This paper gives an overview of the theory, simulation and experiments that have recently been carried out to understand these effects, which cause major uniformity problems in plasma processing for microelectronics and flat panel display industries. Furthermore, some methods for improving the plasma uniformity are also described and compared. |
Address |
|
Corporate Author |
|
Thesis |
|
Publisher |
A v s amer inst physics |
Place of Publication |
Melville |
Editor |
|
Language |
|
Wos |
000355739500007 |
Publication Date |
2015-02-12 |
Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
Series Volume |
|
Series Issue |
|
Edition |
|
ISSN |
0734-2101;1520-8559; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.374 |
Times cited |
10 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.374; 2015 IF: 2.322 |
Call Number |
c:irua:123541 |
Serial |
903 |
Permanent link to this record |
|
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Author |
Brammertz, G.; Oueslati, S.; Buffiere, M.; Bekaert, J.; El Anzeery, H.; Messaoud, K.B.; Sahayaraj, S.; Nuytten, T.; Koble, C.; Meuris, M.; Poortmans, J.; |
Title |
Investigation of properties limiting efficiency in Cu2ZnSnSe4-based solar cells |
Type |
A1 Journal article |
Year |
2015 |
Publication |
IEEE journal of photovoltaics |
Abbreviated Journal |
Ieee J Photovolt |
Volume |
5 |
Issue |
5 |
Pages |
649-655 |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
Abstract |
We have investigated different nonidealities in Cu2ZnSnSe4CdSZnO solar cells with 9.7% conversion efficiency, in order to determine what is limiting the efficiency of these devices. Several nonidealities could be observed. A barrier of about 300 meV is present for electron flow at the absorberbuffer heterojunction leading to a strong crossover behavior between dark and illuminated currentvoltage curves. In addition, a barrier of about 130 meV is present at the Moabsorber contact, which could be reduced to 15 meV by inclusion of a TiN interlayer. Admittance spectroscopy results on the devices with the TiN backside contact show a defect level with an activation energy of 170 meV. Using all parameters extracted by the different characterization methods for simulations of the two-diode model including injection and recombination currents, we come to the conclusion that our devices are limited by the large recombination current in the depletion region. Potential fluctuations are present in the devices as well, but they do not seem to have a special degrading effect on the devices, besides a probable reduction in minority carrier lifetime through enhanced recombination through the band tail defects. |
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 |
000353524800026 |
Publication Date |
2014-12-19 |
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 |
2156-3381;2156-3403; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.712 |
Times cited |
13 |
Open Access |
|
Notes |
; ; |
Approved |
Most recent IF: 3.712; 2015 IF: 3.165 |
Call Number |
c:irua:123717 |
Serial |
1734 |
Permanent link to this record |
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Author |
Lin, F.; Meng; Kukueva, E.; Mertens, M.; Van Doorslaer, S.; Bals, S.; Cool, P. |
Title |
New insights into the mesophase transformation of ethane-bridged PMOs by the influence of different counterions under basic conditions |
Type |
A1 Journal article |
Year |
2015 |
Publication |
RSC advances |
Abbreviated Journal |
Rsc Adv |
Volume |
5 |
Issue |
5 |
Pages |
5553-5562 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Laboratory of adsorption and catalysis (LADCA) |
Abstract |
The counterions are of crucial importance in determining the mesostructure and morphology of ethanebridged PMO materials synthesized under basic conditions. By using CTABr as the surfactant, the final PMO materials show a 2-D hexagonal (p6mm) mesophase, while PMO materials with cubic (Pm (3) over barn ) mesostructure are obtained when CTACl or CTA(SO4)(1)/(2) are used. With gradually replacing CTABr by CTACl or CTA(SO4) (1)/(2) while keeping the total surfactant concentration constant, a clear p6mm to Pm (3) over barn 3n mesophase evolution process is observed. For a given gel composition, the mesophase of ethanebridged PMO materials can also be adjusted by the addition of different sodium salts. In short, the effect of the counterions on the mesophase can be attributed to the binding strength of the ions on the surfactant micelles, which follows the Hofmeister series (SO42- < Cl- < Br-< NO3- < SCN-). Furthermore, it is found that the hydrolysis and condensation rate of the organosilica precursor also plays an important role in the formation of the final mesostructure |
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 |
000347304900010 |
Publication Date |
2014-12-11 |
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 |
|
Edition |
|
ISSN |
2046-2069; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.108 |
Times cited |
6 |
Open Access |
Not_Open_Access |
Notes |
; The Erasmus Mundus CONNEC program is acknowledged for PhD funding of F. L. Furthermore, the authors acknowledge support by the GOA-BOF project 'Optimization of the structureactivity relation in nanoporous materials', funded by the University of Antwerp. ; |
Approved |
Most recent IF: 3.108; 2015 IF: 3.840 |
Call Number |
c:irua:123768 |
Serial |
2317 |
Permanent link to this record |
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Author |
Kirilenko, D.A.; Dideykin, A.T.; Aleksenskiy, A.E.; Sitnikova, A.A.; Konnikov, S.G.; Vul', A.Y. |
Title |
One-step synthesis of a suspended ultrathin graphene oxide film: Application in transmission electron microscopy |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Micron |
Abbreviated Journal |
Micron |
Volume |
68 |
Issue |
68 |
Pages |
23-26 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
Abstract |
Ultrathin graphene films find their use as advantageous support for nano- and biomaterials investigations. Thin film causes a very slight deterioration to measured signals, thus providing more details of the object's structure at nanoscale. The ultimate thinness of graphene works in the best way for this purpose. However, obtaining suspended thin film of a large-area, which is convenient for applications, is often a relatively complicated and time-consuming task. Here we present a one-step 1-min technique for synthesis of an extremely thin (about 1-2 nm) continuous film suspended over cells of a conventional copper grid (50-400 mu m mesh). This technique enables us to acquire a large-area film which is water-resistant, stable in organic solvents and can act as a support when studying nanoparticles or biomaterials. Moreover, the very mechanism of the film formation can be interesting from the point of view of other applications of ultrathin graphene oxide papers. (C) 2014 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000348016500004 |
Publication Date |
2014-08-30 |
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 |
0968-4328; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.98 |
Times cited |
13 |
Open Access |
|
Notes |
|
Approved |
Most recent IF: 1.98; 2015 IF: 1.988 |
Call Number |
c:irua:123800 |
Serial |
2467 |
Permanent link to this record |
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Author |
van Dyck, D.; Lobato, I.; Chen, F.-R.; Kisielowski, C. |
Title |
Do you believe that atoms stay in place when you observe them in HREM? |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Micron |
Abbreviated Journal |
Micron |
Volume |
68 |
Issue |
68 |
Pages |
158-163 |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Vision lab |
Abstract |
Recent advancements in aberration-corrected electron microscopy allow for an evaluation of unexpectedly large atom displacements beyond a resolution limit of similar to 0.5 angstrom, which are found to be dose-rate dependent in high resolution images. In this paper we outline a consistent description of the electron scattering process, which explains these unexpected phenomena. Our approach links thermal diffuse scattering to electron beam-induced object excitation and relaxation processes, which strongly contribute to the image formation process. The effect can provide an explanation for the well-known contrast mismatch (“Stobbs factor”) between image calculations and experiments. (C) 2014 Elsevier Ltd. All rights reserved. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Oxford |
Editor |
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Language |
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Wos |
000348016500023 |
Publication Date |
2014-09-16 |
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 |
|
ISSN |
0968-4328; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
1.98 |
Times cited |
11 |
Open Access |
|
Notes |
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Approved |
Most recent IF: 1.98; 2015 IF: 1.988 |
Call Number |
c:irua:123802 |
Serial |
745 |
Permanent link to this record |
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Author |
Euan-Diaz, E.; Herrera-Velarde, S.; Misko, V.R.; Peeters, F.M.; Castaneda-Priego, R. |
Title |
Structural transitions and long-time self-diffusion of interacting colloids confined by a parabolic potential |
Type |
A1 Journal article |
Year |
2015 |
Publication |
The journal of chemical physics |
Abbreviated Journal |
J Chem Phys |
Volume |
142 |
Issue |
142 |
Pages |
024902 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
We report on the ordering and dynamics of interacting colloidal particles confined by a parabolic potential. By means of Brownian dynamics simulations, we find that by varying the magnitude of the trap stiffness, it is possible to control the dimension of the system and, thus, explore both the structural transitions and the long-time self-diffusion coefficient as a function of the degree of confinement. We particularly study the structural ordering in the directions perpendicular and parallel to the confinement. Further analysis of the local distribution of the first-neighbors layer allows us to identify the different structural phases induced by the parabolic potential. These results are summarized in a structural state diagram that describes the way in which the colloidal suspension undergoes a structural re-ordering while increasing the confinement. To fully understand the particle dynamics, we take into account hydrodynamic interactions between colloids; the parabolic potential constricts the available space for the colloids, but it does not act on the solvent. Our findings show a non-linear behavior of the long-time self-diffusion coefficient that is associated to the structural transitions induced by the external field. (C) 2015 AIP Publishing LLC. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
New York, N.Y. |
Editor |
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Language |
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Wos |
000348129700053 |
Publication Date |
2015-01-10 |
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 |
0021-9606;1089-7690; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
2.965 |
Times cited |
7 |
Open Access |
|
Notes |
; This work was partially supported by the “Odysseus” Program of the Flemish Government, the Flemish Science Foundation (FWO-Vl), PIFI 3.4 – PROMEP, and CONACyT (Grant Nos. 61418/2007, 102339/2008, Ph.D. scholarship 230171/2010). R.C.-P. also acknowledges financial support provided by the Marcos Moshinsky fellowship 2013-2014. The authors also thank to the General Coordination of Information and Communications Technologies (CGSTIC) at Cinvestav for providing HPC resources on the Hybrid Cluster Super-computer Xiuhcoatl, which have contributed partially to the research results reported in this paper. ; |
Approved |
Most recent IF: 2.965; 2015 IF: 2.952 |
Call Number |
c:irua:123832 |
Serial |
3267 |
Permanent link to this record |
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Author |
Singh, S.K.; Neek-Amal, M.; Costamagna, S.; Peeters, F.M. |
Title |
Rippling, buckling, and melting of single- and multilayer MoS2 |
Type |
A1 Journal article |
Year |
2015 |
Publication |
Physical Review B |
Abbreviated Journal |
Phys Rev B |
Volume |
91 |
Issue |
91 |
Pages |
014101 |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
Abstract |
Large-scale atomistic simulations using the reactive empirical bond order force field approach is implemented to investigate thermal and mechanical properties of single-layer (SL) and multilayer (ML) molybdenum disulfide (MoS2). The amplitude of the intrinsic ripples of SL MoS2 are found to be smaller than those exhibited by graphene (GE). Furthermore, because of the van der Waals interaction between layers, the out-of-plane thermal fluctuations of ML MoS2 decreases rapidly with increasing number of layers. This trend is confirmed by the buckling transition due to uniaxial stress which occurs for a significantly larger applied tension as compared to graphene. For SL MoS2, the melting temperature is estimated to be 3700 K which occurs through dimerization followed by the formation of small molecules consisting of two to five atoms. When different types of vacancies are inserted in the SL MoS2 it results in a decrease of both the melting temperature as well as the stiffness. |
Address |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
Lancaster, Pa |
Editor |
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Language |
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Wos |
000347921300001 |
Publication Date |
2015-01-05 |
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 |
|
ISSN |
1098-0121;1550-235X; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
Impact Factor |
3.836 |
Times cited |
40 |
Open Access |
|
Notes |
; This work is supported by the ESF-Eurographene project CONGRAN, the Flemish Science Foundation (FWO-VI), and the Methusalem Foundation of the Flemish Government. We acknowledge funding from the FWO (Belgium)-MINCyT (Argentina) collaborative research project. We would like to thanks Prof. Douglas E. Spearot [26] for giving us the implemented parameters of Mo-S in LAMMPS. ; |
Approved |
Most recent IF: 3.836; 2015 IF: 3.736 |
Call Number |
c:irua:123834 |
Serial |
2909 |
Permanent link to this record |