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

Zhong Li Liu; Qian Ku Hu; Hai Yan Wang; Xiao Feng Li

doi:10.1016/j.cpc.2016.07.031

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

Zhong Li Liu^*
, Qian Ku Hu
, Hai Yan Wang
, Xiao Feng Li

^*Corresponding author for this work

Luoyang Normal University
Henan Polytechnic University

Research output: Contribution to journal › Article › peer-review

6 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	197-198
Number of pages	2
Journal	Computer Physics Communications
Volume	209
DOIs	https://doi.org/10.1016/j.cpc.2016.07.031
State	Published - 1 Dec 2016
Externally published	Yes

Keywords

Decomposition conditions
Gibbs free energy
Phase diagram
Synthesis conditions

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10.1016/j.cpc.2016.07.031

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abstract = "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.",

keywords = "Decomposition conditions, Gibbs free energy, Phase diagram, Synthesis conditions",

author = "Liu, \{Zhong Li\} and Hu, \{Qian Ku\} and Wang, \{Hai Yan\} and Li, \{Xiao Feng\}",

note = "Publisher Copyright: {\textcopyright} 2016 Elsevier B.V.",

year = "2016",

month = dec,

day = "1",

doi = "10.1016/j.cpc.2016.07.031",

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T2 - Automatic analysis of synthesis and decomposition conditions for compounds

AU - Liu, Zhong Li

AU - Hu, Qian Ku

AU - Wang, Hai Yan

AU - Li, Xiao Feng

PY - 2016/12/1

Y1 - 2016/12/1

N2 - 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.

AB - 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.

KW - Decomposition conditions

KW - Gibbs free energy

KW - Phase diagram

KW - Synthesis conditions

UR - https://www.scopus.com/pages/publications/84991824176

U2 - 10.1016/j.cpc.2016.07.031

DO - 10.1016/j.cpc.2016.07.031

M3 - 文章

AN - SCOPUS:84991824176

SN - 0010-4655

VL - 209

SP - 197

EP - 198

JO - Computer Physics Communications

JF - Computer Physics Communications

ER -

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

Abstract

Keywords

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