A fluctuation method to calculate the third order elastic constants in crystalline solids
作者： Zimu Chen , Jianmin Qu , None
DOI: 10.1063/1.4921354
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摘要: This paper derives exact expressions of the isothermal third order elastic constants (TOE) in crystalline solids terms kinetic and potential energies system. These reveal that TOE consist a Born component relaxation component. The is simply derivative system's energy with respect to deformation, while related non-uniform rearrangements atoms when system subject macroscopic deformation. Further, based on general derived here, direct (fluctuation) method computing developed. Numerical examples using this fluctuation are given compute single crystal iron.
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