| Li-Ga-S体系热力学函数的第一性原理计算 |
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| 引用本文： | 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. |
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| 作者姓名： | 马天慧 马天方 孙亮 朱崇强 |
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| 作者单位： | 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 |
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| 基金项目： | 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 |
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| 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.
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| 关 键 词： | 键布居 德拜温度 自由能 结合能 生成焓 |
| 收稿时间： | 2013-02-04 |
| 修稿时间： | 2013-06-04 |
First-principles Calculation of Thermodynamic Functions of Li-Ga-S System |
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| 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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| Authors: | MA Tianhui MA Tianfang SUN Liang ZHU Chongqiang |
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| Institution: | 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 |
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| 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. |
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| Keywords: | bond overlap populations Debye temperature free energy binding energy formation enthalpy |
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