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Akademický článek
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Publikováno v:
Phase Transitions. 94:779-793
By performing calculations based on density functional theory (DFT), while adopting different exchange and correlations functionals, we have investigated pressure-induced phase transitions in calci...
Publikováno v:
Philosophical Magazine. 100:2458-2476
The thermodynamics of hydride formation is one of the most important properties of the metal-hydrogen system, and states its potential for further uptake. For this reason, much research is focused ...
Publikováno v:
Modelling and Simulation in Materials Science and Engineering. 30:085004
Αtomistic simulations based on density functional theory were performed to investigate Shockley partial dislocations, parallel to the direction, in wurtzite gallium nitride. The cores of both 30° and 90° Shockley partial dislocations, their possib
Publikováno v:
Applied Physics A. 127
The effect of a magnetic field on the crystallisation and morphology of CaCO3 in solution was investigated in the 25–80 °C temperature range. The samples were analysed using X-ray diffraction, FTIR, SEM analysis and quantitative analysis based on
Publikováno v:
Computational Materials Science. 151:288-295
Based on Density Functional Theory (DFT) calculations, the narrowed band gap of two-dimensional (2D) SiC planar structure was investigated under uniaxial strains applied along the zigzag and armchair directions. 2D SiC structure exhibits an indirect
Autor:
I. Belabbas, Konstantinos Termentzidis, Anastasiia Salnikova, Mykola Isaiev, Joseph Kioseoglou, David Lacroix
Publikováno v:
Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (7), pp.5159-5172. ⟨10.1039/c7cp07821h⟩
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2018, 20 (7), pp.5159-5172. ⟨10.1039/c7cp07821h⟩
International audience; We report the thermal transport properties of wurtzite GaN in the presence of dislocations using molecular dynamics simulations. A variety of isolated dislocations in a nanowire configuration are analyzed and found to consider
Akademický článek
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Publikováno v:
Modelling and Simulation in Materials Science and Engineering. 29:065013
Autor:
Anne Tanguy, Paul Desmarchelier, Joseph Kioseoglou, Stefanos Giaremis, I. Belabbas, Philomela Komninou, Mykola Isaiev, Konstantinos Termentzidis
Publikováno v:
ACS Applied Energy Materials
ACS Applied Energy Materials, ACS, 2020, 3 (3), pp.2682-2694. ⟨10.1021/acsaem.9b02368⟩
ACS Applied Energy Materials, ACS, 2020, 3 (3), pp.2682-2694. ⟨10.1021/acsaem.9b02368⟩
The impact of decorated dislocations on the effective thermal conductivity of GaN is investigated by means of equilibrium molecular dynamics simulations via the Green-Kubo approach. The formation of "nanowires" by a few atoms of In in the core of dis
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::212c8695ae8db05fc9bf6aa79e4c00df
http://arxiv.org/abs/1912.07923
http://arxiv.org/abs/1912.07923