First-principles calculation of thermodynamic functions of Li-Ga-S system

Tianhui Ma; Tianfang Ma; Liang Sun; Chongqiang Zhu

First-principles calculation of thermodynamic functions of Li-Ga-S system

Tianhui Ma^*
, Tianfang Ma^*
, Liang Sun
, Chongqiang Zhu

^*Corresponding author for this work

Mudanjiang Teachers College
Yibin University
School of Chemistry and Chemical Engineering, Harbin Institute of Technology

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

1 Scopus citations

Abstract

First-principles study of LiGa Li₂S, GaS, Ga₂S₃ and LiGaS₂ thermodynamic functions in Li-Ga-S system was performed by using plane-wave pseudopotential method. All possible chemical reactions were analyzed. It was found that the goal product LiGaS₂ comes from four chemical reactions. Free energy change of direct synthesis from elements is high. Free energy change of synthesis from Li₂S and Ga₂S₃ decreases with increasing temperature, but Ga₂S₃ is difficult to be obtained. These two reactions can not occur in this system. The remaining reactions by LiGa and S method and Li₂S and GaS method can occur due to their low free energy changes. Free energy changes generating Li₂S, GaS and LiGa are low.

Original language	English
Pages (from-to)	931-935
Number of pages	5
Journal	Jisuan Wuli/Chinese Journal of Computational Physics
Volume	30
Issue number	6
State	Published - Nov 2013
Externally published	Yes

Keywords

Binding energy
Bond overlap populations
Debye temperature
Formation enthalpy
Free energy

Cite this

@article{cc1eddf636ab4440838e17a1d4ccfff3,

title = "First-principles calculation of thermodynamic functions of Li-Ga-S system",

abstract = "First-principles study of LiGa Li2S, GaS, Ga2S3 and LiGaS2 thermodynamic functions in Li-Ga-S system was performed by using plane-wave pseudopotential method. All possible chemical reactions were analyzed. It was found that the goal product LiGaS2 comes from four chemical reactions. Free energy change of direct synthesis from elements is high. Free energy change of synthesis from Li2S and Ga2S3 decreases with increasing temperature, but Ga2S3 is difficult to be obtained. These two reactions can not occur in this system. The remaining reactions by LiGa and S method and Li2S and GaS method can occur due to their low free energy changes. Free energy changes generating Li2S, GaS and LiGa are low.",

keywords = "Binding energy, Bond overlap populations, Debye temperature, Formation enthalpy, Free energy",

author = "Tianhui Ma and Tianfang Ma and Liang Sun and Chongqiang Zhu",

year = "2013",

month = nov,

language = "英语",

volume = "30",

pages = "931--935",

journal = "Jisuan Wuli/Chinese Journal of Computational Physics",

issn = "1001-246X",

publisher = "Editorial Board of Chinese Journal of Computational",

number = "6",

}

TY - JOUR

T1 - First-principles calculation of thermodynamic functions of Li-Ga-S system

AU - Ma, Tianhui

AU - Ma, Tianfang

AU - Sun, Liang

AU - Zhu, Chongqiang

PY - 2013/11

Y1 - 2013/11

N2 - First-principles study of LiGa Li2S, GaS, Ga2S3 and LiGaS2 thermodynamic functions in Li-Ga-S system was performed by using plane-wave pseudopotential method. All possible chemical reactions were analyzed. It was found that the goal product LiGaS2 comes from four chemical reactions. Free energy change of direct synthesis from elements is high. Free energy change of synthesis from Li2S and Ga2S3 decreases with increasing temperature, but Ga2S3 is difficult to be obtained. These two reactions can not occur in this system. The remaining reactions by LiGa and S method and Li2S and GaS method can occur due to their low free energy changes. Free energy changes generating Li2S, GaS and LiGa are low.

AB - First-principles study of LiGa Li2S, GaS, Ga2S3 and LiGaS2 thermodynamic functions in Li-Ga-S system was performed by using plane-wave pseudopotential method. All possible chemical reactions were analyzed. It was found that the goal product LiGaS2 comes from four chemical reactions. Free energy change of direct synthesis from elements is high. Free energy change of synthesis from Li2S and Ga2S3 decreases with increasing temperature, but Ga2S3 is difficult to be obtained. These two reactions can not occur in this system. The remaining reactions by LiGa and S method and Li2S and GaS method can occur due to their low free energy changes. Free energy changes generating Li2S, GaS and LiGa are low.

KW - Binding energy

KW - Bond overlap populations

KW - Debye temperature

KW - Formation enthalpy

KW - Free energy

UR - https://www.scopus.com/pages/publications/84891049218

M3 - 文章

AN - SCOPUS:84891049218

SN - 1001-246X

VL - 30

SP - 931

EP - 935

JO - Jisuan Wuli/Chinese Journal of Computational Physics

JF - Jisuan Wuli/Chinese Journal of Computational Physics

IS - 6

ER -

First-principles calculation of thermodynamic functions of Li-Ga-S system

Abstract

Keywords

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