Chalcogenide glasses as a playground for ...
Type de document :
Compte-rendu et recension critique d'ouvrage
Titre :
Chalcogenide glasses as a playground for the application of first-principles molecular dynamics to disordered materials
Auteur(s) :
Ori, Guido [Auteur]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]
Bouzid, Assil [Auteur]
IRCER - Axe 3 : organisation structurale multiéchelle des matériaux [IRCER-AXE3]
Martin, Évelyne [Auteur]
Physique - IEMN [PHYSIQUE - IEMN]
Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 [IEMN]
Massobrio, Carlo [Auteur]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]
Le Roux, Sébastien [Auteur]
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM]
Boero, Mauro [Auteur correspondant]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]
Bouzid, Assil [Auteur]
IRCER - Axe 3 : organisation structurale multiéchelle des matériaux [IRCER-AXE3]
Martin, Évelyne [Auteur]
Physique - IEMN [PHYSIQUE - IEMN]
Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 [IEMN]
Massobrio, Carlo [Auteur]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]
Le Roux, Sébastien [Auteur]
Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier [ICGM]
Boero, Mauro [Auteur correspondant]
Institut de Physique et Chimie des Matériaux de Strasbourg [IPCMS]
Titre de la revue :
Solid State Sciences
Pagination :
105925
Éditeur :
Elsevier
Date de publication :
2019-09
ISSN :
1293-2558
Mot(s)-clé(s) en anglais :
molecular dynamics
electronic structure
glass structure
amorphous materials
chalcogenides
electronic structure
glass structure
amorphous materials
chalcogenides
Discipline(s) HAL :
Chimie
Chimie/Chimie théorique et/ou physique
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
Sciences de l'ingénieur [physics]/Matériaux
Chimie/Chimie théorique et/ou physique
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
Sciences de l'ingénieur [physics]/Matériaux
Résumé en anglais : [en]
An overview of the major first-principles methods used to simulate condensed phases is presented, with special emphasis on chalcogenide glasses. The scope of this review article is to offer a survey of fundamental algorithms ...
Lire la suite >An overview of the major first-principles methods used to simulate condensed phases is presented, with special emphasis on chalcogenide glasses. The scope of this review article is to offer a survey of fundamental algorithms and techniques, accompanied by a few recent examples particularly representative of computational materials science applied to disordered chalcogenide phases. Special attention is devoted to the inclusion of long-range van der Waals dispersion forces, treatment of the exact exchange, dynamical simulations and extraction of optical and dielectric properties. Machine learning techniques are introduced as recent forefront applications of first-principle methods. In this latter case, accurate quantum-mechanics based simulations are crucial to generate a data base exploited by neuronal-network type algorithms to create accurate interatomic potentials (force fields) allowing for large and long-lasting simulations of realistic disordered materials. The atomic-level knowledge provided by the combination of high-performance computing and advanced computational methods pave the route for a rational approach to the design of novel chalcogenides possessing tuned properties for specific applications in next-generation devices.Lire moins >
Lire la suite >An overview of the major first-principles methods used to simulate condensed phases is presented, with special emphasis on chalcogenide glasses. The scope of this review article is to offer a survey of fundamental algorithms and techniques, accompanied by a few recent examples particularly representative of computational materials science applied to disordered chalcogenide phases. Special attention is devoted to the inclusion of long-range van der Waals dispersion forces, treatment of the exact exchange, dynamical simulations and extraction of optical and dielectric properties. Machine learning techniques are introduced as recent forefront applications of first-principle methods. In this latter case, accurate quantum-mechanics based simulations are crucial to generate a data base exploited by neuronal-network type algorithms to create accurate interatomic potentials (force fields) allowing for large and long-lasting simulations of realistic disordered materials. The atomic-level knowledge provided by the combination of high-performance computing and advanced computational methods pave the route for a rational approach to the design of novel chalcogenides possessing tuned properties for specific applications in next-generation devices.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Source :
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