| TiB2热力学性质的第一性原理研究 |
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| 引用本文： | 袁娣,罗华锋,黄多辉,王藩侯. TiB2热力学性质的第一性原理研究[J]. 四川师范大学学报(自然科学版), 2011, 34(3): 365-369. DOI: 10.3969/j.issn.1001-8395.2011.03.018 |
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| 作者姓名： | 袁娣 罗华锋 黄多辉 王藩侯 |
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| 作者单位： | 1. 宜宾学院计算物理四川省高校重点实验室,四川宜宾,644000;宜宾学院物理与电子工程系,四川宜宾,644000
2. 宜宾学院计算物理四川省高校重点实验室,四川宜宾,644000 |
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| 基金项目： | 四川省教育厅自然科学重点基金(09ZC048)资助项目 |
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| 摘 要： | 利用第一性原理方法并结合准德拜模型计算了六方结构TiB2在高温高压下的热力学性质,包括常压下晶格常数、体弹模量B0、热容Cp和熵S随温度的变化以及不同压强下热容Cp、熵S、体膨胀系数α、德拜温度Θ和热容Cv与温度的关系.常压下计算的热容Cp和熵S随温度的变化与实验数据符合很好.
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| 关 键 词： | TiB2 第一性原理 热力学性质 准谐德拜模型 |
First Principles Study of the Thermodynamic Properties of TiB_2 |
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| YUAN Di,LUO Hua-feng,HUANG Duo-hui,WANG Fan-hou. First Principles Study of the Thermodynamic Properties of TiB_2[J]. Journal of Sichuan Normal University(Natural Science), 2011, 34(3): 365-369. DOI: 10.3969/j.issn.1001-8395.2011.03.018 |
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| Authors: | YUAN Di LUO Hua-feng HUANG Duo-hui WANG Fan-hou |
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| Affiliation: | YUAN Di1,2,LUO Hua-feng1,HUANG Duo-hui1,WANG Fan-hou1(1.Computational Physics Key Laboratory of Sichuan Colleges and Universities,Yibin College,Yibin 644000,Sichuan,2.Department of Physics and Electronic Engineering,Sichuan) |
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| Abstract: | The thermodynamic properties of hexagonal TiB2 at high temperature and pressure are calculated by using first principles combined with quasi-harmonic Debye model,including the temperature dependence of the lattice parameter,the bulk modulus B0,the heat capacity Cp and the entropy S under ambient pressure.Meanwhile,the relationship of the temperature with the heat capacity Cp,the entropy S,the coefficient of volume expansion α,the Debye temperature Θ and the heat capacity CV expansion coefficient under different pressures is successfully obtained.The results show the calculated heat capacity Cp and entropy S under ambient pressure are in good agreement with experimental measurements. |
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| Keywords: | TiB2 first principles thermodynamic properties quasi-harmonic Debye model |
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