Sensitivity to Dispersion Forces in First-Principles Modeling of Disordered Chalcogenides

Autor: Carlo Massobrio, Evelyne Martin, Ziyad Chaker, Mauro Boero, Assil Bouzid, Sébastien Le Roux, Guido Ori

Publikováno v: Frontiers in Materials, Vol 5 (2018)

The inclusion of dispersion (van der Waals, vdW) forces in first-principles modeling of disordered chalcogenides is analyzed and critically discussed in view of their impact on the atomic structure. To this purpose we considered the case of glassy Ge

Externí odkaz: https://doaj.org/article/9b38b550edb34cdeb7e1b98b4c654090

Making Computer Materials Real: The Predictive Power of First-Principles Molecular Dynamics

Autor: Evelyne Martin, Mauro Boero, Assil Bouzid, Sébastien Le Roux, Carlo Massobrio, Guido Ori

Publikováno v: Theory and Simulation in Physics for Materials Applications
Levchenko E.V., Dappe Y.J., Ori G. (Eds). Theory and Simulation in Physics for Materials Applications, 296 (chapitre 1), pp.3-21, 2020, ISBN 978-3-030-37789-2 ; e-ISBN 978-3-030-37790-8. ⟨10.1007/978-3-030-37790-8_1⟩
Theory and Simulation in Physics for Materials Applications ISBN: 9783030377892

First-principles molecular dynamics (FPMD) is a well-established method to study materials at the atomic scale by taking advantage of three ingredients: the laws of statistical mechanics, the theoretical foundations of density functional theory and p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8aed665be3ea19762e2bf82376ad7ad6
https://hal-unilim.archives-ouvertes.fr/hal-02551137

On the occurrence of size effects in the calculation of thermal conductivity by first-principles molecular dynamics: The case of glassy GeTe4

Autor: Evelyne Martin, Fabrizio Cleri, Carlo Massobrio, Sébastien Le Roux, Mauro Boero, Assil Bouzid, Pier Luca Palla, Guido Ori

Publikováno v: Journal of Non-Crystalline Solids
Journal of Non-Crystalline Solids, 2018, 498, pp.190-193. ⟨10.1016/j.jnoncrysol.2018.05.014⟩
Journal of Non-Crystalline Solids, Elsevier, 2018, 498, pp.190-193. ⟨10.1016/j.jnoncrysol.2018.05.014⟩

International audience; The thermal conductivity of a glass can be obtained by first-principles molecular dynamics provided we exploit a methodology that has been termed the approach-to-equilibrium molecular dynamics (AEMD) [1] [2, Chap. 8]. In the p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5d0ed4280799d916a399c0b49b70955d
https://hal.science/hal-02128447

Chalcogenide glasses for innovation in applied science: fundamental issues and new insights

Autor: Sébastien Le Roux, Carlo Massobrio, Guido Ori, Evelyne Martin, Mauro Boero, Assil Bouzid

Publikováno v: Journal of Physics D: Applied Physics
Journal of Physics D: Applied Physics, IOP Publishing, 2020, 53 (3), pp.033002. ⟨10.1088/1361-6463/ab48a4⟩
Journal of Physics D: Applied Physics, 2020, 53 (3), pp.033002. ⟨10.1088/1361-6463/ab48a4⟩

International audience; We provide an overview of what has been accomplished by our team, since 1998, in the area of firstprinciples molecular dynamics (FPMD) modeling of glassy chalcogenides, a prototypical family of network disordered materials. Af

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e7bfe5bb4375eebae4c12e58e882bed
https://doi.org/10.1088/1361-6463/ab48a4

Point-of-care ultrasonography at the ED maximizes patient confidence in emergency physicians

Autor: Rémi Perrin-Bayard, Claire Roger, Jean Emmanuel de La Coussaye, Laurent Muller, Pierre-Géraud Claret, Xavier Bobbia, Yann Bodin, Sébastien Le Roux

Publikováno v: American Journal of Emergency Medicine
American Journal of Emergency Medicine, Elsevier, 2016, 34 (3), pp.657-659. ⟨10.1016/j.ajem.2015.12.042⟩

International audience

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d4c3e564d3d648c5f36d26d399fec1f
https://hal.archives-ouvertes.fr/hal-01908507