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Records |
Links |
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Author |
Yang, T.; Kong, Y.; Li, K.; Lu, Q.; Wang, Y.; Du, Y.; Schryvers, D. |
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| |
Title |
Quasicrystalline clusters transformed from C14-MgZn₂ nanoprecipitates in Al alloys |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Materials characterization |
Abbreviated Journal |
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|
| |
Volume |
199 |
Issue  |
|
Pages |
112772-112777 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Ultrafine faulty C14-MgZn2 Laves phase precipitates containing quasicrystalline clusters and demonstrating the formation of binary quasicrystalline precipitates with Penrose-like random-tiling were observed in the over-aged FCC matrix of a commercial 7N01 Al-Zn-Mg alloy, using high angle annular dark field scanning transmission electron microscopy. The evolution from C14-Laves phase to quasicrystalline clusters is illustrated, and five-fold symmetry can be found in both real and reciprocal spaces. Our findings reveal the possibility of quasicrystalline formation from Laves phase in a highly plastic metal matrix like Al and demonstrate the structural relationship between Laves phase and quasicrystals. |
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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 |
000954788800001 |
Publication Date |
2023-03-02 |
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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 |
|
Series Issue |
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Edition |
|
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| |
ISSN |
1044-5803 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
4.7 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
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Approved |
Most recent IF: 4.7; 2023 IF: 2.714 |
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| |
Call Number |
UA @ admin @ c:irua:196106 |
Serial |
8446 |
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| Permanent link to this record |
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Author |
Stefaniak, E.A.; Sajó, I.; Alsecz, A.; Worobiec, A.; Máthé, Z.; Török, S.; Van Grieken, R. |
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| |
Title |
Recognition of uranium oxides in soil particulate matter by means of ì-Raman spectrometry |
Type |
A1 Journal article |
| |
Year |
2008 |
Publication |
Journal of nuclear materials |
Abbreviated Journal |
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| |
Volume |
381 |
Issue |
|
Pages |
278-283 |
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| |
Keywords |
A1 Journal article; Laboratory Experimental Medicine and Pediatrics (LEMP); AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
Soil samples from an abandoned uranium mine have been investigated in order to determine the molecular phases of uranium compounds. The experiments were carried out with soil particulate matter, collected randomly from the area of the formerly exploited ore. To select the particles rich with uranium, scanning electron microscopy with energy-dispersive X-ray attachment (SEM/EDX) was applied first. Afterwards, the particles were relocated and measured by l-Raman spectrometry (MRS). Residues of the main deposit, uraninite UO2, were detected, along with its alteration products. In terms of Raman scattering properties, uranium oxides are quite sensitive to the laser beam wavelength, which results in very specific features of their Raman spectra. In this paper the Raman spectra of uranium oxides of different origin and oxidation states, measured with 514 and 785 nm lasers, are also presented |
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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 |
000261347800010 |
Publication Date |
2008-09-18 |
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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 |
|
Times cited |
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Open Access |
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Notes |
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Approved |
no |
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Call Number |
UA @ admin @ c:irua:71079 |
Serial |
8460 |
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| Permanent link to this record |
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Author |
Cardell, C.; Delalieux, F.; Roumpopoulos, K.; Moropoulou, A.; Auger, F.; Van Grieken, R. |
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| |
Title |
Salt-induced decay in calcareous stone monuments and buildings in a marine environment in SW France |
Type |
A1 Journal article |
| |
Year |
2003 |
Publication |
Construction and building materials |
Abbreviated Journal |
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| |
Volume |
17 |
Issue |
|
Pages |
165-179 |
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| |
Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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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 |
000181682600003 |
Publication Date |
2003-03-25 |
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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 |
0950-0618 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
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| |
Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:40839 |
Serial |
8489 |
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| Permanent link to this record |
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Author |
Milovanović, S.P.; Peeters, F.M. |
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| |
Title |
Strained graphene structures : from valleytronics to pressure sensing |
Type |
P1 Proceeding |
| |
Year |
2018 |
Publication |
Nanostructured Materials For The Detection Of Cbrn |
Abbreviated Journal |
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| |
Volume |
|
Issue |
|
Pages |
3-17
T2 - NATO Advanced Research Workshop on Nanos |
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| |
Keywords |
P1 Proceeding; Pharmacology. Therapy; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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| |
Abstract |
Due to its strong bonds graphene can stretch up to 25% of its original size without breaking. Furthermore, mechanical deformations lead to the generation of pseudo-magnetic fields (PMF) that can exceed 300 T. The generated PMF has opposite direction for electrons originating from different valleys. We show that valley-polarized currents can be generated by local straining of multi-terminal graphene devices. The pseudo-magnetic field created by a Gaussian-like deformation allows electrons from only one valley to transmit and a current of electrons from a single valley is generated at the opposite side of the locally strained region. Furthermore, applying a pressure difference between the two sides of a graphene membrane causes it to bend/bulge resulting in a resistance change. We find that the resistance changes linearly with pressure for bubbles of small radius while the response becomes non-linear for bubbles that stretch almost to the edges of the sample. This is explained as due to the strong interference of propagating electronic modes inside the bubble. Our calculations show that high gauge factors can be obtained in this way which makes graphene a good candidate for pressure sensing. |
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Corporate Author |
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Thesis |
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Place of Publication |
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Editor |
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Language |
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Wos |
000477758900001 |
Publication Date |
2018-07-11 |
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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 |
978-94-024-1306-9; 978-94-024-1304-5; 978-94-024-1303-8; 978-94-024-1303-8 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
6 |
Open Access |
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| |
Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:161972 |
Serial |
8583 |
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| Permanent link to this record |
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Author |
Piñera, I.; Cruz, C.M.; van Espen, P.; Abreu, Y.; Leyva, A. |
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Title |
Study of dpa distributions in electron irradiated YBCO slabs through MCCM algorithm |
Type |
A1 Journal article |
| |
Year |
2012 |
Publication |
Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms |
Abbreviated Journal |
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| |
Volume |
274 |
Issue |
|
Pages |
191-194 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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| |
Abstract |
The Monte Carlo assisted Classical Method (MCCM) consists on a calculation procedure for determining the displacements per atom (dpa) distribution in solid materials. This algorithm allows studying the gamma and electron irradiation damage in different materials. It is based on the electrons elastic scattering classic theories and the use of Monte Carlo simulation for the physical processes involved. The present study deals with the Monte Carlo simulation of electron irradiation effects on YBa2Cu3O7-x (YBCO) slabs using the MCNPX code system. Displacements per atom distributions are obtained through the MCCM for electron irradiation up to 10 MeV. In-depth dpa profiles for electrons and positrons are obtained and analysed. Also, dpa contributions from each atomic specie in the material are calculated. It was found that the dpa distribution is more homogeneous in the material volume when increasing energy of incident electrons. Also, the dpa produced by positrons has no relevance when irradiating with electrons, in contrast with previous similar gamma irradiation studies. All the results are presented and discussed in this contribution. (C) 2011 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 |
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Editor |
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Language |
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Wos |
000301611900031 |
Publication Date |
2011-12-05 |
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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 |
0168-583x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
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| |
Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:97819 |
Serial |
8595 |
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| Permanent link to this record |
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Author |
Mobaraki, A.; Kandemir, A.; Yapicioglu, H.; Gulseren, O.; Sevik, C. |
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| |
Title |
Validation of inter-atomic potential for WS2 and WSe2 crystals through assessment of thermal transport properties |
Type |
A1 Journal article |
| |
Year |
2018 |
Publication |
Computational materials science |
Abbreviated Journal |
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| |
Volume |
144 |
Issue |
|
Pages |
92-98 |
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| |
Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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| |
Abstract |
In recent years, transition metal dichalcogenides (TMDs) displaying astonishing properties are emerged as a new class of two-dimensional layered materials. The understanding and characterization of thermal transport in these materials are crucial for efficient engineering of 2D TMD materials for applications such as thermoelectric devices or overcoming general overheating issues. In this work, we obtain accurate Stillinger-Weber type empirical potential parameter sets for single-layer WS2 and WSe2 crystals by utilizing particle swarm optimization, a stochastic search algorithm. For both systems, our results are quite consistent with first-principles calculations in terms of bond distances, lattice parameters, elastic constants and vibrational properties. Using the generated potentials, we investigate the effect of temperature on phonon energies and phonon linewidth by employing spectral energy density analysis. We compare the calculated frequency shift with respect to temperature with corresponding experimental data, clearly demonstrating the accuracy of the generated inter-atomic potentials in this study. Also, we evaluate the lattice thermal conductivities of these materials by means of classical molecular dynamics simulations. The predicted thermal properties are in very good agreement with the ones calculated from first-principles. (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 |
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Editor |
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Language |
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Wos |
000424902300013 |
Publication Date |
2017-12-16 |
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Series Editor |
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Series Title |
|
Abbreviated Series Title |
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Series Volume |
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Series Issue |
|
Edition |
|
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| |
ISSN |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
|
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| |
Notes |
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Approved |
no |
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| |
Call Number |
UA @ admin @ c:irua:193774 |
Serial |
8729 |
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| Permanent link to this record |
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Author |
Gheysen, J.; Kashiwar, A.; Idrissi, H.; Villanova, J.; Simar, A. |
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| |
Title |
Suppressing hydrogen blistering in a magnesium-rich healable laser powder bed fusion aluminum alloy analyzed by in-situ high resolution techniques |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Materials & design |
Abbreviated Journal |
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| |
Volume |
231 |
Issue |
|
Pages |
112024-11 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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| |
Abstract |
Hydrogen blistering, i.e. precipitation of supersaturated hydrogen at elevated temperatures, increases porosity during heat treatments in 4xxx series Al alloys manufactured by laser powder bed fusion (LPBF), as demonstrated by 3D X-ray nano-imaging in AlSi12. This paper proposes the design of a healable Al alloy to suppress hydrogen blistering and improve the damage management. The strategy consists of solute atoms diffusing towards nano-voids and precipitating on their surface, thereby filling the damage sites. A new healable Al alloy was thus developed and successfully manufactured by LPBF. 3D X-ray nano-imaging evidenced that the addition of Mg in 4xxx series Al alloys suppresses the hydrogen blistering. This is expectedly due to Mg in solid solution which increases the hydrogen solubility in the Al matrix and due to the healing of these hydrogen pores. Moreover, a significant healing of voids smaller than 500 nm diameter is observed. In-situ heating inside transmission electron microscopy pointed out that Al matrix diffuses inside the fractured Mg2Si particles, thereby demonstrating the healing ability of the new alloy. This has opened the doors to development of new healable Al alloys manufactured by LPBF as well as to new post-treatments to tailor mechanical properties and microstructure without hydrogen blistering. |
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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 |
001055174900001 |
Publication Date |
2023-05-20 |
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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 |
0264-1275; 1873-4197 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
8.4 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 8.4; 2023 IF: 4.364 |
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| |
Call Number |
UA @ admin @ c:irua:196536 |
Serial |
8939 |
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| Permanent link to this record |
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Author |
Monico, L.; d'Acapito, F.; Cotte, M.; Janssens, K.; Romani, A.; Ricci, G.; Miliani, C.; Cartechini, L. |
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Title |
Total electron yield (TEY) detection mode Cr K-edge XANES spectroscopy as a direct method to probe the composition of the surface of darkened chrome yellow (PbCr1-xSxO4) and potassium chromate paints |
Type |
A1 Journal article |
| |
Year |
2023 |
Publication |
Nuclear instruments and methods in physics research: B: beam interactions with materials and atoms |
Abbreviated Journal |
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| |
Volume |
539 |
Issue |
|
Pages |
141-147 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Antwerp X-ray Imaging and Spectroscopy (AXIS) |
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| |
Abstract |
The darkening of chromate-pigments, including chrome yellows (PbCr1-xSxO4), is a surface phenomenon affecting late 19th-early 20th c. paintings, such as those by Van Gogh. Exploring analytical strategies that contribute to a deep understanding of darkening is therefore significant for the long-term conservation of unique masterpieces. Here, we examined the capabilities of Cr K-edge XANES spectroscopy collected at the same time in X-ray fluorescence yield (XFY) and total electron yield (TEY) detection modes to selectively study the surface composition of darkened oil paint mock-ups composed of chrome yellow (PbCr0.2S0.8O4) or potassium chromate. By discussing advantages and drawbacks in using XFY/TEY modes in relation to XFY & mu;-XANES analysis from sectioned samples, we aim at assessing if TEY-XANES spectroscopy: (i) is a selective surface method to determine the abundance of different Cr-species from paint fragments; (ii) can contribute to optimize the analytical strategy by limiting time consuming sample preparation procedures; (iii) can decrease the probability of radiation damage. |
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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 |
001041485400001 |
Publication Date |
2023-04-10 |
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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 |
0168-583x |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
|
| |
Impact Factor |
1.3 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
|
Approved |
Most recent IF: 1.3; 2023 IF: 1.109 |
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| |
Call Number |
UA @ admin @ c:irua:198427 |
Serial |
8944 |
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| Permanent link to this record |
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Author |
Reyntjens, P.; Van de Put, M.; Vandenberghe, W.G.; Sorée, B. |
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Title |
Ultrascaled graphene-capped interconnects : a quantum mechanical study |
Type |
P1 Proceeding |
| |
Year |
2023 |
Publication |
Proceedings of the IEEE ... International Interconnect Technology Conference
T2 – IEEE International Interconnect Technology Conference (IITC) / IEEE, Materials for Advanced Metallization Conference (MAM), MAY 22-25, 2023, Dresden, Germany |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
1-3 |
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Keywords |
P1 Proceeding; Condensed Matter Theory (CMT) |
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Abstract |
In this theoretical study, we assess the impact of a graphene capping layer on the resistivity of defective, extremely scaled interconnects. We investigate the effect of graphene capping on the electronic transport in ultrascaled interconnects, in the presence of grain boundary defects in the metal layer. We compare the results obtained using our quantum mechanical model to a simple parallel-conductor model and find that the parallel-conductor model does not capture the effect of the graphene cap correctly. At 0.5 nm metal thickness, the parallel-conductor model underestimates the conductivity by 3.0% to 4.0% for single-sided and double sided graphene capping, respectively. |
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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 |
001027381700006 |
Publication Date |
2023-06-24 |
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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 |
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Edition |
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| |
ISSN |
979-83-503-1097-9 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
|
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:198343 |
Serial |
8949 |
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| Permanent link to this record |
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Author |
Hassani, N.; Yagmurcukardes, M.; Peeters, F.M.; Neek-Amal, M. |
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Title |
Chlorinated phosphorene for energy application |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Computational materials science |
Abbreviated Journal |
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| |
Volume |
231 |
Issue |
|
Pages |
112625-112628 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
The influence of decoration with impurities and the composition dependent band gap in 2D materials has been the subject of debate for a long time. Here, by using Density Functional Theory (DFT) calculations, we systematically disclose physical properties of chlorinated phosphorene having the stoichiometry of PmCln. By analyzing the adsorption energy, charge density, migration energy barrier, structural, vibrational, and electronic properties of chlorinated phosphorene, we found that (I) the Cl-P bonds are strong with binding energy Eb =-1.61 eV, decreases with increasing n. (II) Cl atoms on phosphorene have anionic feature, (III) the migration path of Cl on phosphorene is anisotropic with an energy barrier of 0.38 eV, (IV) the phonon band dispersion reveal that chlorinated phosphorenes are stable when r <= 0.25 where r = m/n, (V) chlorinated phosphorenes is found to be a photonic crystal in the frequency range of 280 cm-1 to 325 cm-1, (VI) electronic band structure of chlorinated phosphorenes exhibits quasi-flat bands emerging around the Fermi level with widths in the range of 22 meV to 580 meV, and (VII) Cl adsorption causes a semiconducting to metallic/semi-metallic transition which makes it suitable for application as an electroactive material. To elucidate this application, we investigated the change in binding energy (Eb), specific capacity, and open-circuit voltage as a function of the density of adsorbed Cl. The theoretical storage capacity of the chlorinated phosphorene is found to be 168.19 mA h g-1with a large average voltage (similar to 2.08 V) which is ideal number as a cathode in chloride-ion batteries. |
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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 |
001110003400001 |
Publication Date |
2023-11-04 |
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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 |
0927-0256 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
3.3 |
Times cited |
2 |
Open Access |
Not_Open_Access |
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| |
Notes |
|
Approved |
Most recent IF: 3.3; 2024 IF: 2.292 |
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| |
Call Number |
UA @ admin @ c:irua:202125 |
Serial |
9008 |
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| Permanent link to this record |
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Author |
Alvarado-Alvarado, A.A.; Smets, W.; Irga, P.; Denys, S. |
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Title |
Engineering green wall botanical biofiltration to abate indoor volatile organic compounds : a review on mechanisms, phyllosphere bioaugmentation, and modeling |
Type |
A1 Journal article |
| |
Year |
2024 |
Publication |
Journal of hazardous materials |
Abbreviated Journal |
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| |
Volume |
465 |
Issue |
|
Pages |
133491-16 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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| |
Abstract |
Indoor air pollution affects the global population, especially in developed countries where people spend around 90% of their time indoors. The recent pandemic exacerbated the exposure by relying on indoor spaces and a teleworking lifestyle. VOCs are a group of indoor air pollutants with harmful effects on human health at low concentrations. It is widespread that plants can remove indoor VOCs. To this day, research has combined principles of phytoremediation, biofiltration, and bioremediation into a holistic and sustainable technology called botanical biofiltration. Overall, it is sustained that its main advantage is the capacity to break down and biodegrade pollutants using low energy input. This differs from traditional systems that transfer VOCs to another phase. Furthermore, it offers additional benefits like decreased indoor air health costs, enhanced work productivity, and well-being. However, many disparities exist within the field regarding the role of plants, substrate, and phyllosphere bacteria. Yet their role has been theorized; its stability is poorly known for an engineering approach. Previous research has not addressed the bioaugmentation of the phyllosphere to increase the performance, which could boost the system. Moreover, most experiments have studied passive potted plant systems at a lab scale using small chambers, making it difficult to extrapolate findings into tangible parameters to engineer the technology. Active systems are believed to be more efficient yet require more maintenance and knowledge expertise; besides, the impact of the active flow on the long term is not fully understood. Besides, modeling the system has been oversimplified, limiting the understanding and optimization. This review sheds light on the field’s gains and gaps, like concepts, experiments, and modeling. We believe that embracing a multidisciplinary approach encompassing experiments, multiphysics modeling, microbial community analysis, and coworking with the indoor air sector will enable the optimization of the technology and facilitate its adoption. |
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Wos |
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Publication Date |
2024-01-11 |
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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 |
0304-3894 |
ISBN |
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Additional Links |
UA library record |
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| |
Impact Factor |
13.6 |
Times cited |
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Open Access |
Not_Open_Access |
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| |
Notes |
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Approved |
Most recent IF: 13.6; 2024 IF: 6.065 |
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Call Number |
UA @ admin @ c:irua:202311 |
Serial |
9030 |
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| Permanent link to this record |
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Author |
Kumar, M.; Sengupta, A.; Kummamuru, N.B. |
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Title |
Molecular simulations for carbon dioxide capture in silica slit pores |
Type |
A3 Journal article |
| |
Year |
2023 |
Publication |
Materials Today: Proceedings |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
1-9 |
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Keywords |
A3 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
In present work, we have performed the Grand Canonical Monte Carlo (GCMC) simulations to quantify CO2 capture inside porous silica at high operating temperatures of 673.15 K and 873.15 K; and over a operating pressure range of 500 kPa – 4000 kPa that are methane steam reforming process parameters. Related chemical potential values at these thermodynamic conditions are obtained from the bulk phase simulations in the Canonical ensemble in conjunction with Widom’s insertion technique, where the CO2 has been accurately represented by TraPPE force field. Present structure of the porous silica is a single slit pore geometry of various heights (H = 20 Å, 31.6 Å, 63.2 Å and 126.5 Å), dimensions in which possible vapour-liquid equilibria for generic square well fluids has been reported in literature. Estimation of the pore-fluid interactions show a higher interaction between silica pore and adsorbed CO2 compared to the reported pore-fluid interactions between homogeneous carbon slit pore and adsorbed CO2; thus resulting in an enhancement of adsorption inside silica pores of H = 20 Å and H = 126.5 Å, which are respectively 3.5 times and 1.5 times higher than that in homogeneous carbon slit pores of same dimensions and at 673.15 K and 500 kPa. Estimated local density plots indicate the presence of structured layers due to more molecular packing, which confirms possible liquid-like and vapour-like phase coexistence of the supercritical bulk phase CO2 under confinement. |
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Place of Publication |
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Wos |
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Publication Date |
2023-05-06 |
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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 |
2214-7853 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
|
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:200944 |
Serial |
9058 |
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| Permanent link to this record |
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Author |
Kashiwar, A.; Arseenko, M.; Simar, A.; Idrissi, H. |
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Title |
On the role of microstructural defects on precipitation, damage, and healing behavior in a novel Al-0.5Mg2Si alloy |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Materials & design |
Abbreviated Journal |
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Volume |
239 |
Issue |
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Pages |
112765-112769 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
A recently developed healable Al-Mg2Si designed by the programmed damage and repair (PDR) strategy is studied considering the role microstructural defects play on precipitation, damage, and healing. The alloy incorporates sacrificial Mg2Si particles that precipitate after friction stir processing (FSP). They act as damage localization sites and are healable based on the solid-state diffusion of Al-matrix. A combination of different transmission electron microscopy (TEM) imaging techniques enabled the visualization and quantification of various crystallographic defects and the spatial distribution of Mg2Si precipitates. Intragrain nucleation is found to be the dominant mechanism for precipitation during FSP whereas grain boundaries and subgrain boundaries mainly lead to coarsening of the precipitates. The statistical and spatial analyses of the damaged particles have shown particle fracture as the dominant damage mechanism which is strongly dependent on the size and aspect ratio of the particles whereas the damage was not found to depend on the location of the precipitates within the matrix. The damaged particles are associated with dislocations accumulated around them. The interplay of these dislocations is directly visualized during healing based on in situ TEM heating which revealed recovery in the matrix as an operative mechanism during the diffusion healing of the PDR alloy. |
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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 |
001194110200001 |
Publication Date |
2024-02-17 |
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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 |
0264-1275; 1873-4197 |
ISBN |
|
Additional Links |
UA library record; WoS full record |
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| |
Impact Factor |
8.4 |
Times cited |
|
Open Access |
Not_Open_Access |
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| |
Notes |
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Approved |
Most recent IF: 8.4; 2024 IF: 4.364 |
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Call Number |
UA @ admin @ c:irua:203298 |
Serial |
9068 |
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| Permanent link to this record |
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Author |
Li, H.; Pandey, T.; Jiang, Y.; Gu, X.; Lindsay, L.; Koh, Y.K. |
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Title |
Origins of heat transport anisotropy in MoTe₂ and other bulk van der Waals materials |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Materials Today Physics |
Abbreviated Journal |
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Volume |
37 |
Issue |
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Pages |
101196-101198 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Knowledge of how heat flows anisotropically in van der Waals (vdW) materials is crucial for thermal management of emerging 2D materials devices and design of novel anisotropic thermoelectric materials. Despite the importance, anisotropic heat transport in vdW materials is yet to be systematically studied and is often presumably attributed to anisotropic speeds of sound in vdW materials due to soft interlayer bonding relative to covalent in-plane networks of atoms. In this work, we investigate the origins of the anisotropic heat transport in vdW materials, through time-domain thermoreflectance (TDTR) measurements and first-principles calculations of anisotropic thermal conductivity of three different phases of MoTe2. MoTe2 is ideal for the study due to its weak anisotropy in the speeds of sound. We find that even when the speeds of sound are roughly isotropic, the measured thermal conductivity of MoTe2 along the c-axis is 5-8 times lower than that along the in-plane axes. We derive meaningful characteristic heat capacity, phonon group velocity, and relaxation times from our first principles calculations for selected vdW materials (MoTe2, BP, h-BN, and MoS2), to assess the contributions of these factors to the anisotropic heat transport. Interestingly, we find that the main contributor to the heat transport anisotropy in vdW materials is anisotropy in heat capacity of the dominant heat-carrying phonon modes in different directions, which originates from anisotropic optical phonon dispersion and disparity in the frequency of heat-carrying phonons in different directions. The discrepancy in frequency of the heat-carrying phonons also leads to similar to 2 times larger average relaxation times in the cross-plane direction, and partially explains the apparent dependence of the anisotropic heat transport on the anisotropic speeds of sound. This work provides insight into understanding of the anisotropic heat transport in vdW materials. |
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Place of Publication |
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Wos |
001093005700001 |
Publication Date |
2023-08-09 |
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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 |
2542-5293 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
11.5 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 11.5; 2023 IF: NA |
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Call Number |
UA @ admin @ c:irua:201295 |
Serial |
9070 |
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| Permanent link to this record |
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Author |
Souza, J.C.B.; Vizarim, N.P.; Reichhardt, C.J.O.; Reichhardt, C.; Venegas, P.A. |
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Title |
Soliton motion induced along ferromagnetic skyrmion chains in chiral thin nanotracks |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Journal of magnetism and magnetic materials |
Abbreviated Journal |
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Volume |
587 |
Issue |
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Pages |
171280-171289 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using atomistic magnetic simulations we investigate the soliton motion along a pinned skyrmion chain containing an interstitial skyrmion. We find that the soliton can exhibit stable motion along the chain without a skyrmion Hall effect for an extended range of drives. Under a constant drive the solitons have a constant velocity. We also measure the skyrmion velocity-current curves and identify the signatures of different phases including a pinned phase, stable soliton motion, and quasi-free motion at higher drives where all of the skyrmions depin from the pinning centers and move along the rigid wall. In the quasi-free motion regime, the velocity is oscillatory due to the motion of the skyrmions over the pinning sites. For increasing pinning strength, the onset of soliton motion shifts to higher values of current density. We also find that for stronger pinning, the characteristic velocity-current shape is affected by the annihilation of single or multiple skyrmions in the drive interval over which the soliton motion occurs. Our results indicate that stable skyrmion soliton motion is possible and that the solitons could be used as information carriers instead of the skyrmions themselves for technological applications. |
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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 |
001086712600001 |
Publication Date |
2023-09-21 |
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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 |
0304-8853 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
2.7 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 2.7; 2023 IF: 2.63 |
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Call Number |
UA @ admin @ c:irua:201139 |
Serial |
9095 |
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| Permanent link to this record |
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Author |
Xiao, H.; Zhang, Z.; Xu, W.; Wang, Q.; Xiao, Y.; Ding, L.; Huang, J.; Li, H.; He, B.; Peeters, F.M. |
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Title |
Terahertz optoelectronic properties of synthetic single crystal diamond |
Type |
A1 Journal article |
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Year |
2023 |
Publication |
Diamond and related materials |
Abbreviated Journal |
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Volume |
139 |
Issue |
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Pages |
110266-110268 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
A systematic investigation is undertaken for studying the optoelectronic properties of single crystal diamond (SCD) grown by microwave plasma chemical vapor deposition (MPCVD). It is indicated that, without intentional doping and surface treatment during the sample growth, the terahertz (THz) optical conduction in SCD is mainly affected by surface H-terminations, -OH-, O- and N-based functional groups. By using THz time-domain spectroscopy (TDS), we measure the transmittance, the complex dielectric constant and optical conductivity σ(ω) of SCD. We find that SCD does not show typical semiconductor characteristics in THz regime, where σ(ω) cannot be described rightly by the conventional Drude formula. Via fitting the real and imaginary parts of σ(ω) to the Drude-Smith formula, the ratio of the average carrier density to the effective electron mass γ = ne/m*, the electronic relaxation time τ and the electronic backscattering or localization factor can be determined optically. The temperature dependence of these parameters is examined. From the temperature dependence of γ, a metallic to semiconductor transition is observed at about T = 10 K. The temperature dependence of τ is mainly induced by electron coupling with acoustic-phonons and there is a significant effect of photon-induced electron backscattering or localization in SCD. This work demonstrates that THz TDS is a powerful technique in studying SCD which contains H-, N- and O-based bonds and has low electron density and high dc resistivity. The results obtained from this study can benefit us to gain an in-depth understanding of SCD and may provide new guidance for the application of SCD as electronic, optical and optoelectronic materials. |
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Wos |
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Publication Date |
2023-08-02 |
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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 |
0925-9635 |
ISBN |
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Additional Links |
UA library record |
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Impact Factor |
4.1 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.1; 2023 IF: 2.561 |
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Call Number |
UA @ admin @ c:irua:200920 |
Serial |
9103 |
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| Permanent link to this record |
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Author |
Yang, C.-Q.; Yin, Z.-W.; Li, W.; Cui, W.-J.; Zhou, X.-G.; Wang, L.-D.; Zhi, R.; Xu, Y.-Y.; Tao, Z.-W.; Sang, X.; Cheng, Y.-B.; Van Tendeloo, G.; Hu, Z.-Y.; Su, B.-L. |
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Title |
Atomically deciphering the phase segregation in mixed halide perovskite |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Advanced functional materials |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
1-10 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Mixed-halide perovskites show promising applications in tandem solar cells owing to their adjustable bandgap. One major obstacle to their commercialization is halide phase segregation, which results in large open-circuit voltage deficiency and J-V hysteresis. However, the ambiguous interplay between structural origin and phase segregation often results in aimless and unspecific optimization strategies for the device's performance and stability. An atomic scale is directly figured out the abundant Ruddlesden-Popper anti-phase boundaries (RP-APBs) within a CsPbIBr2 polycrystalline film and revealed that phase segregation predominantly occurs at RP-APB-enriched interfaces due to the defect-mediated lattice strain. By compensating their structural lead halide, such RP-APBs are eliminated, and the decreasing of strain can be observed, resulting in the suppression of halide phase segregation. The present work provides the deciphering to precisely regulate the perovskite atomic structure for achieving photo-stable mixed halide wide-bandgap perovskites of high-efficiency tandem solar cell commercial applications. The phase segregation in mixed halide perovskite film predominantly occurs at Ruddlesden-Popper anti-phase boundaries (RP-APBs)-enriched interfaces due to the defect-mediated lattice strain. The RP-APBs defects can be eliminated by compensating for their structural lead halide deficiency, resulting in the suppression of halide phase segregation. image |
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Corporate Author |
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Place of Publication |
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Wos |
001200673300001 |
Publication Date |
2024-04-12 |
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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 |
1616-301x |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
19 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 19; 2024 IF: 12.124 |
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Call Number |
UA @ admin @ c:irua:205509 |
Serial |
9134 |
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Author |
Wu, X.; Ding, J.; Cui, W.; Lin, W.; Xue, Z.; Yang, Z.; Liu, J.; Nie, X.; Zhu, W.; Van Tendeloo, G.; Sang, X. |
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Title |
Enhanced electrical properties of Bi2-xSbxTe3 nanoflake thin films through interface engineering |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Energy & environment materials |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
e12755-8 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
The structure-property relationship at interfaces is difficult to probe for thermoelectric materials with a complex interfacial microstructure. Designing thermoelectric materials with a simple, structurally-uniform interface provides a facile way to understand how these interfaces influence the transport properties. Here, we synthesized Bi2-xSbxTe3 (x = 0, 0.1, 0.2, 0.4) nanoflakes using a hydrothermal method, and prepared Bi2-xSbxTe3 thin films with predominantly (0001) interfaces by stacking the nanoflakes through spin coating. The influence of the annealing temperature and Sb content on the (0001) interface structure was systematically investigated at atomic scale using aberration-corrected scanning transmission electron microscopy. Annealing and Sb doping facilitate atom diffusion and migration between adjacent nanoflakes along the (0001) interface. As such it enhances interfacial connectivity and improves the electrical transport properties. Interfac reactions create new interfaces that increase the scattering and the Seebeck coefficient. Due to the simultaneous optimization of electrical conductivity and Seebeck coefficient, the maximum power factor of the Bi1.8Sb0.2Te3 nanoflake films reaches 1.72 mW m(-1) K-2, which is 43% higher than that of a pure Bi2Te3 thin film. |
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Wos |
001204495900001 |
Publication Date |
2024-04-18 |
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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 |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
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Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:205438 |
Serial |
9148 |
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| Permanent link to this record |
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Author |
Xu, H.; Li, H.; Gauquelin, N.; Chen, X.; Wu, W.-F.; Zhao, Y.; Si, L.; Tian, D.; Li, L.; Gan, Y.; Qi, S.; Li, M.; Hu, F.; Sun, J.; Jannis, D.; Yu, P.; Chen, G.; Zhong, Z.; Radovic, M.; Verbeeck, J.; Chen, Y.; Shen, B. |
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Title |
Giant tunability of Rashba splitting at cation-exchanged polar oxide interfaces by selective orbital hybridization |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Advanced materials |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The 2D electron gas (2DEG) at oxide interfaces exhibits extraordinary properties, such as 2D superconductivity and ferromagnetism, coupled to strongly correlated electrons in narrow d-bands. In particular, 2DEGs in KTaO3 (KTO) with 5d t2g orbitals exhibit larger atomic spin-orbit coupling and crystal-facet-dependent superconductivity absent for 3d 2DEGs in SrTiO3 (STO). Herein, by tracing the interfacial chemistry, weak anti-localization magneto-transport behavior, and electronic structures of (001), (110), and (111) KTO 2DEGs, unambiguously cation exchange across KTO interfaces is discovered. Therefore, the origin of the 2DEGs at KTO-based interfaces is dramatically different from the electronic reconstruction observed at STO interfaces. More importantly, as the interface polarization grows with the higher order planes in the KTO case, the Rashba spin splitting becomes maximal for the superconducting (111) interfaces approximately twice that of the (001) interface. The larger Rashba spin splitting couples strongly to the asymmetric chiral texture of the orbital angular moment, and results mainly from the enhanced inter-orbital hopping of the t2g bands and more localized wave functions. This finding has profound implications for the search for topological superconductors, as well as the realization of efficient spin-charge interconversion for low-power spin-orbitronics based on (110) and (111) KTO interfaces. An unambiguous cation exchange is discovered across the interfaces of (001), (110), and (111) KTaO3 2D electron gases fabricated at room temperature. Remarkably, the (111) interfaces with the highest superconducting transition temperature also turn out to show the strongest electron-phonon interaction and the largest Rashba spin splitting. image |
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Wos |
001219658400001 |
Publication Date |
2024-03-13 |
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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 |
0935-9648 |
ISBN |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
29.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 29.4; 2024 IF: 19.791 |
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Call Number |
UA @ admin @ c:irua:206037 |
Serial |
9152 |
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| Permanent link to this record |
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Author |
Wang, G.; Xie, C.; Wang, H.; Li, Q.; Xia, F.; Zeng, W.; Peng, H.; Van Tendeloo, G.; Tan, G.; Tian, J.; Wu, J. |
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Title |
Mitigated oxygen loss in lithium-rich manganese-based cathode enabled by strong Zr-O affinity |
Type |
A1 Journal article |
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Year |
2024 |
Publication |
Advanced functional materials |
Abbreviated Journal |
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Volume |
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Issue |
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Pages |
2313672 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Oxygen loss is a serious problem of lithium-rich layered oxide (LLO) cathodes, as the high capacity of LLO relies on reversible oxygen redox. Oxygen release can occur at the surface leading to the formation of spinel or rock salt structures. Also, the lattice oxygen will usually become unstable after long cycling, which remains a major roadblock in the application of LLO. Here, it is shown that Zr doping is an effective strategy to retain lattice oxygen in LLO due to the high affinity between Zr and O. A simple sol-gel method is used to dope Zr4+ into the LLOs to adjust the local electronic structure and inhibit the diffusion of oxygen anions to the surface during cycling. Compared with untreated LLOs, LLO-Zr cathodes exhibit a higher cycling stability, with 94% capacity retention after 100 cycles at 0.4 C, up to 223 mAh g-1 at 1 C, and 88% capacity retention after 300 cycles. Theoretical calculations show that due to the strong Zr-O covalent bonding, the formation energy of oxygen vacancies has effectively increased and the loss of lattice oxygen under high voltage can be suppressed. This study provides a simple method for developing high-capacity and cyclability Li-rich cathode materials for lithium-ion batteries. Oxygen release can occur at the cathode surface leading to the formation of spinel or rock salt structures. Here, it is shown that Zr doping is an effective strategy to retain lattice oxygen in lithium-rich layered oxides (LLO) due to the high affinity between Zr and O. LLO-Zr exhibit higher cycling stability, with 88% capacity retention after 300 cycles at 1 C. image |
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Wos |
001159843800001 |
Publication Date |
2024-02-10 |
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ISSN |
1616-301x |
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UA library record; WoS full record |
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Impact Factor |
19 |
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Most recent IF: 19; 2024 IF: 12.124 |
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Call Number |
UA @ admin @ c:irua:203812 |
Serial |
9161 |
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Author |
Hassani, N.; Movafegh-Ghadirli, A.; Mahdavifar, Z.; Peeters, F.M.; Neek-Amal, M. |
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Two new members of the covalent organic frameworks family : crystalline 2D-oxocarbon and 3D-borocarbon structures |
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A1 Journal article |
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2024 |
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Computational materials science |
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241 |
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1-9 |
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A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Oxocarbons, known for over two centuries, have recently revealed a long-awaited facet: two-dimensional crystalline structures. Employing an intelligent global optimization algorithm (IGOA) alongside densityfunctional calculations, we unearthed a quasi -flat oxocarbon (C 6 0 6 ), featuring an oxygen -decorated hole, and a novel 3D-borocarbon. Comparative analyses with recently synthesized isostructures, such as 2D -porous carbon nitride (C 6 N 6 ) and 2D -porous boroxine (B 6 0 6 ), highlight the unique attributes of these compounds. All structures share a common stoichiometry of X 6 Y 6 (which we call COF-66), where X = B, C, and Y = B, N, O (with X not equal Y), exhibiting a 2D -crystalline structure, except for borocarbon C 6 B 6 , which forms a 3D crystal. In our comprehensive study, we conducted a detailed exploration of the electronic structure of X 6 Y 6 compounds, scrutinizing their thermodynamic properties and systematically evaluating phonon stability criteria. With expansive surface areas, diverse pore sizes, biocompatibility, pi-conjugation, and distinctive photoelectric properties, these structures, belonging to the covalent organic framework (COF) family, present enticing prospects for fundamental research and hold potential for biosensing applications. |
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001215960700001 |
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2024-04-23 |
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ISSN |
0927-0256 |
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Additional Links |
UA library record; WoS full record |
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Impact Factor |
3.3 |
Times cited |
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Open Access |
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Most recent IF: 3.3; 2024 IF: 2.292 |
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Call Number |
UA @ admin @ c:irua:206005 |
Serial |
9179 |
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