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Minerals, Volume 9, Issue 1
January 2019 - 66 articles
Cover Story: Using a quasi-harmonic approximation for the description of its lattice dynamics, the thermo-elastic behavior of a crystalline material can be computed from accurate first-principles simulations. An effective algorithm for the quasi-harmonic calculation of thermo-elastic stiffness constants of materials is discussed and implemented into the public CRYSTAL program for quantum-mechanical simulations of extended systems. The methodology is formally presented and applied to the description of the thermo-elastic response of the forsterite mineral. View this paper
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Minerals - ISSN 2075-163X