Thermo-Elasticity of Materials from Quasi-Harmonic Calculations

Thermo-Elasticity of Materials from Quasi-Harmonic Calculations

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...

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Bibliographic Details
Main Authors: Maurizio Destefanis, Corentin Ravoux, Alessandro Cossard, Alessandro Erba
Format: Article
Language:English
Published: MDPI AG 2018-12-01
Series:Minerals
Subjects:
elasticity
density functional theory
thermal effects
anharmonicity
Online Access:http://www.mdpi.com/2075-163X/9/1/16

Internet

http://www.mdpi.com/2075-163X/9/1/16

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