Nonaffine lattice dynamics with the Ewald method reveals strongly nonaffine elasticity of α-quartz - CNRS - Centre national de la recherche scientifique Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2019

Nonaffine lattice dynamics with the Ewald method reveals strongly nonaffine elasticity of α-quartz

Résumé

A lattice dynamical formalism based on nonaffine response theory is derived for noncentrosymmetric crystals, accounting for long-range interatomic interactions using the Ewald method. The framework takes equilibrated static configurations as input to compute the elastic constants in excellent agreement with both experimental data and calculations under strain. Besides this methodological improvement, which enables faster evaluation of elastic constants without the need of explicitly simulating the deformation process, the framework provides insights into the nonaffine contribution to the elastic constants of α-quartz. It turns out that, due to the noncentrosymmetric lattice structure, the nonaffine (softening) correction to the elastic constants is very large, such that the overall elastic constants are at least 3–4 times smaller than the affine Born-Huang estimate.
Fichier principal
Vignette du fichier
preprint_final.pdf (804.76 Ko) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-02445164 , version 1 (04-02-2021)

Identifiants

Citer

Bingyu Cui, Alessio Zaccone, David Rodney. Nonaffine lattice dynamics with the Ewald method reveals strongly nonaffine elasticity of α-quartz. Journal of Chemical Physics, 2019, 151 (22), pp.224509. ⟨10.1063/1.5129025⟩. ⟨hal-02445164⟩
20 Consultations
61 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More