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Article Dans Une Revue Minerals Année : 2018

Thermo-Elasticity of Materials from Quasi-Harmonic Calculations

Résumé

An 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.

Dates et versions

hal-04468561 , version 1 (20-02-2024)

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Citer

Maurizio Destefanis, Corentin Ravoux, Alessandro Cossard, Alessandro Erba. Thermo-Elasticity of Materials from Quasi-Harmonic Calculations. Minerals, 2018, 9 (1), pp.16. ⟨10.3390/min9010016⟩. ⟨hal-04468561⟩
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