Thermo-Elasticity of Materials from Quasi-Harmonic Calculations
AbstractAn effective algorithm for the quasi-harmonic calculation of thermo-elastic stiffness constants of materials is discussed and implemented into the Crystal program for quantum-mechanical simulations of extended systems. Two different approaches of increasing complexity and accuracy are presented. The first one is a quasi-static approximation where the thermal dependence of elastic constants is assumed to be due only to the thermal expansion of the system. The second one is fully quasi-harmonic, takes into account thermal expansion, and explicitly computes Helmholtz free energy derivatives with respect to strain. The conversion of isothermal into adiabatic thermo-elastic constants is also addressed. The algorithm is formally presented and applied to the description of the thermo-elastic response of the forsterite mineral. View Full-Text
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Destefanis, M.; Ravoux, C.; Cossard, A.; Erba, A. Thermo-Elasticity of Materials from Quasi-Harmonic Calculations. Minerals 2019, 9, 16.
Destefanis M, Ravoux C, Cossard A, Erba A. Thermo-Elasticity of Materials from Quasi-Harmonic Calculations. Minerals. 2019; 9(1):16.Chicago/Turabian Style
Destefanis, Maurizio; Ravoux, Corentin; Cossard, Alessandro; Erba, Alessandro. 2019. "Thermo-Elasticity of Materials from Quasi-Harmonic Calculations." Minerals 9, no. 1: 16.
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