Born-Huang, Lemaitre-Maloney, and collective-mode derivations of nonaffine elastic constants coincide for unstressed equilibrium lattices, and a reduced-Hessian shortcut reproduces the same values.
Nonaffine lattice dynamics with the Ewald method reveals strongly nonaffine elasticity of {\alpha}-quartz
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abstract
A lattice dynamical formalism based on nonaffine response theory is derived for non-centrosymmetric 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 non-centrosymmetric 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 estimat
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cond-mat.soft 1years
2019 1verdicts
CONDITIONAL 1representative citing papers
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Comparison of the Helmholtz, Gibbs, and Collective-modes methods to obtain nonaffine elastic constants
Born-Huang, Lemaitre-Maloney, and collective-mode derivations of nonaffine elastic constants coincide for unstressed equilibrium lattices, and a reduced-Hessian shortcut reproduces the same values.