Phasego 2.0: Counting full anharmonic effects from high-temperature phonon density of states

Published: 01-12-2015| Version 1 | DOI: 10.17632/w573hwyxmn.1
Contributor:
Zhongli Liu

Description

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract In this paper, we present a revised version of Phasego 1.0 toolkit. The automatic anharmonic effects analysis functionality is added to perform the full anharmonic corrections for the quasi-harmonic approximation (QHA) results. The anharmonic free energies are extracted from the high-temperature phonon density of states (DOS), and then the phase boundaries and other properties can be automatically corrected by taking into account full anharmonic effects. Title of program: Phasego2 Catalogue Id: AEVQ_v2_0 Nature of problem The anharmonic lattice vibrations have more and more contributions to Gibbs free energy when temperature is beyond Debye temperature and goes up to melting temperature. The quasi-harmonic approximation (QHA) only includes part of the anharmonic effects due to the volume variation of frequency. At high temperature, the neglect of phonon-phonon interactions in the QHA will introduce errors and even arrive at wrong conclusions. However, the calculation of the anharmonic free energy from the phonon- ... Versions of this program held in the CPC repository in Mendeley Data AEVQ_v1_0; Phasego; 10.1016/j.cpc.2015.01.023 AEVQ_v2_0; Phasego2; 10.1016/j.cpc.2015.07.018 AEVQ_v1_0; Phasego; 10.1016/j.cpc.2015.01.023 AEVQ_v2_0; Phasego2; 10.1016/j.cpc.2015.07.018

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