PHASEGO 3.0: Automatic analysis of synthesis and decomposition conditions for compounds
| Main Author: | Ballantyne, John |
|---|---|
| Other Authors: | Liu, Zhong-Li, Hu, Qian-Ku, Wang, Hai-Yan, Li, Xiao-Feng |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2016
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/xp7gvmrxrg |
Daftar Isi:
- 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.