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.
Nonaffine lattice dynamics with the Ewald method reveals strongly nonaffine elasticity of α-quartz / B. Cui, A. Zaccone, D. Rodney. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 151:22(2019 Dec 14), pp. 224509.224509-1-224509.224509-9.
|Titolo:||Nonaffine lattice dynamics with the Ewald method reveals strongly nonaffine elasticity of α-quartz|
ZACCONE, ALESSIO (Corresponding)
|Settore Scientifico Disciplinare:||Settore FIS/02 - Fisica Teorica, Modelli e Metodi Matematici|
Settore FIS/03 - Fisica della Materia
|Data di pubblicazione:||14-dic-2019|
|Digital Object Identifier (DOI):||http://dx.doi.org/10.1063/1.5129025|
|Appare nelle tipologie:||01 - Articolo su periodico|