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

被引：15

作者：

Cui, Bingyu ^{[1
]}

Zaccone, Alessio ^{[1
,2
,3
]}

Rodney, David ^{[4
]}

机构：

[1] Univ Cambridge, Cavendish Lab, JJ Thomson Ave, Cambridge CB3 0HE, England

[2] Univ Milan, Dept Phys A Pontremoli, Via Celoria 16, I-20133 Milan, Italy

[3] Univ Cambridge, Stat Phys Grp, Dept Chem Engn & Biotechnol, Philippa Fawcett Dr, Cambridge CB3 0AS, England

[4] Univ Lyon 1, Inst Lumiere Mat, UMR5306, CNRS,Univ Lyon, F-69622 Villeurbanne, France

来源：

JOURNAL OF CHEMICAL PHYSICS | 2019年 / 151卷 / 22期

关键词：

X-RAY; CONSTANTS;

D O I：

10.1063/1.5129025

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 alpha-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. Published under license by AIP Publishing.

引用

页数：8

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