PHASEGO 3.0: Automatic analysis of synthesis and decomposition conditions for compounds

In this paper, we present a revised version of Phasego 2.0 toolkit which is a package for automatic phase diagram analysis and anharmonic effect corrections. In this new version, the automatic synthesis/decomposition conditions analysis functionality is added to predict the stable field of compounds based on the quasi-harmonic approximation (QHA) or the anharmonic free energy corrections. The analysis about the synthesis/decomposition conditions provides the vital information for new materials design under high pressure and temperature. Previous versions of this program (AEVQ_v1_0 and AEVQ_v2_0) may be found at http://dx.doi.org/10.1016/j.cpc.2015.01.023 and http://dx.doi.org/10.1016/j.cpc.2015.07.018 respectively.

本文提出了修订版Phasego 2.0工具包，该工具包是一款用于自动相图分析与非简谐效应校正的软件包。该新版本新增了自动合成/分解条件分析功能，可基于准谐近似（quasi-harmonic approximation, QHA）或非简谐自由能校正来预测化合物的稳定区域。合成/分解条件分析可为高压高温环境下的新材料设计提供关键信息。该程序的过往版本（AEVQ_v1_0与AEVQ_v2_0）可分别通过以下链接获取：http://dx.doi.org/10.1016/j.cpc.2015.01.023 与 http://dx.doi.org/10.1016/j.cpc.2015.07.018。