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Minerals 2019, 9(1), 16;

Thermo-Elasticity of Materials from Quasi-Harmonic Calculations

Dipartimento di Chimica, Universitá di Torino, via Giuria 5, 10125 Torino, Italy
Laboratoire Structure Propriétés et Modélisation des Solides (SPMS), CentraleSupélec, Bâtiment G. EIFFEL, 3 rue Joliot Curie, 91190 Gif-sur-Yvette, France
Author to whom correspondence should be addressed.
Received: 26 November 2018 / Revised: 20 December 2018 / Accepted: 21 December 2018 / Published: 26 December 2018
(This article belongs to the Special Issue Computational Methods in Mineralogy and Geochemistry)
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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. View Full-Text
Keywords: elasticity; density functional theory; thermal effects; anharmonicity elasticity; density functional theory; thermal effects; anharmonicity

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Destefanis, M.; Ravoux, C.; Cossard, A.; Erba, A. Thermo-Elasticity of Materials from Quasi-Harmonic Calculations. Minerals 2019, 9, 16.

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