Li-Ga-S体系热力学函数的第一性原理计算

计算物理 ›› 2013, Vol. 30 ›› Issue (6): 931-935.

Li-Ga-S体系热力学函数的第一性原理计算

马天慧¹, 马天方¹, 孙亮², 朱崇强³

1. 牡丹江师范学院化学化工学院, 黑龙江牡丹江 157011;
2. 宜宾学院物理与电子工程学院, 四川宜宾 644000;
3. 哈尔滨工业大学化工学院, 黑龙江哈尔滨 150001

收稿日期:2013-02-04 修回日期:2013-06-04 出版日期:2013-11-25 发布日期:2013-11-25
作者简介:马天慧(1972-),女,副教授,博士,主要从事人工晶体生长和理论研究,E-mail:matianhuil972921@163.com
基金资助:
国家自然科学基金(51102061);黑龙江省教育厅青年学术骨干项目(1252G061);省级重点创新预研项目(SY201220)资助项目

First-principles Calculation of Thermodynamic Functions of Li-Ga-S System

MA Tianhui¹, MA Tianfang¹, SUN Liang², ZHU Chongqiang³

1. College of Chemistry and Chemical Engineering, Mudanjiang Normal University, Mudanjiang 157011, China;
2. School of Physics and Electronic Engineering, Yibin University, Yibin 644000, China;
3. School of Chemical Engineering and Technology, Harbin Institute of Technology, Harbin 150001, China

Received:2013-02-04 Revised:2013-06-04 Online:2013-11-25 Published:2013-11-25

摘要/Abstract

摘要： 采用第一性原理的平面波赝势法计算Li-Ga-S体系LiGa,Li₂S,GaS,Ga₂S₃和LiGaS₂的热力学数据,分析可能发生的化学反应,其中4个化学反应可以生成目标产物LiGaS₂.单质直接化合生成LiGaS₂的反应自由能变较高,Li₂S与Ga₂S₃化合生成LiGaS₂的反应自由能变随温度升高而降低,但体系很难获得Ga₂S₃,LiGa与S生成LiGaS₂和Li₂S与GaS化合生成LiGaS₂的自由能变较小,且体系生成Li₂S,GaS和LiGa的自由能变也较小,由此推断LiGaS₂多晶原料可以通过后两个反应获得.

关键词: 键布居, 德拜温度, 自由能, 结合能, 生成焓

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.

Key words: bond overlap populations, Debye temperature, free energy, binding energy, formation enthalpy

中图分类号:

O642.1⁺1

马天慧, 马天方, 孙亮, 朱崇强. Li-Ga-S体系热力学函数的第一性原理计算[J]. 计算物理, 2013, 30(6): 931-935.

MA Tianhui, MA Tianfang, SUN Liang, ZHU Chongqiang. First-principles Calculation of Thermodynamic Functions of Li-Ga-S System[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2013, 30(6): 931-935.

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