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

Published: 12 September 2016| Version 1 | DOI: 10.17632/xp7gvmrxrg.1
Contributors:
Zhongli Liu,
Qian-Ku Hu,
Hai-Yan Wang,
Xiao-Feng Li

Description

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.

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