Phasego 2.0: Counting full anharmonic effects from high-temperature phonon density of states
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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
本程序源自贝尔法斯特女王大学（Queen's University Belfast）馆藏的CPC程序库（1969-2018）。 ### 摘要 本文提出Phasego 1.0工具包的修订版本。新增自动非简谐效应分析功能，可对准简谐近似（quasi-harmonic approximation, QHA）的计算结果开展完整的非简谐修正。非简谐自由能可从高温声子态密度（density of states, DOS）中提取，进而通过考虑完整的非简谐效应，自动修正相界及其他物性参数。 程序名称：Phasego2 目录编号：AEVQ_v2_0 问题本质： 当温度超过德拜温度并升至熔点时，非简谐晶格振动对吉布斯自由能的贡献会逐渐增大。准简谐近似（QHA）仅考虑了由频率随体积变化带来的部分非简谐效应。在高温条件下，准简谐近似中忽略声子-声子相互作用会引入误差，甚至得出错误结论。然而，从声子[...]出发计算非简谐自由能的[...]。 门德尔莱数据（Mendeley Data）的CPC程序库中收录的本程序版本： 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
