| 高温高压下LiD热力学性质的密度泛函理论研究 |
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| 引用本文： | 段涛,雷洁红,唐永建.高温高压下LiD热力学性质的密度泛函理论研究[J].原子能科学技术,2011,45(4):394-397. |
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| 作者姓名： | 段涛 雷洁红 唐永建 |
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| 作者单位： | 1.西南科技大学极端条件物质特性实验室，四川绵阳621010；2.西华师范大学理论物理研究所，四川南充637002 |
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| 基金项目： | 国家高技术研究发展计划资助项目 |
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| 摘 要： | 采用MS中CASTEP模块中的密度泛函理论方法，计算晶体的能量随体积变化的关系（E-V曲线），运用准谐振子Debye模型研究了压力0~100GPa、温度0~2000K下的晶体LiD的热力学性质，包括热膨胀系数α随温度和压强的变化关系、体弹模量B0随温度的变化、热容Cv与温度和压强的关系。预测了LiD晶体在高温、高压下的热力学性质。
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| 关 键 词： | 密度泛函理论 热力学性质 LiD晶体 |
Density Function Theory of Thermodynamic Properties for LiD Crystal Under High Temperature and Pressure |
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| DUAN Tao,LEI Jie-hong,TANG Yong-jian.Density Function Theory of Thermodynamic Properties for LiD Crystal Under High Temperature and Pressure[J].Atomic Energy Science and Technology,2011,45(4):394-397. |
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| Authors: | DUAN Tao LEI Jie-hong TANG Yong-jian |
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| Affiliation: | 1.Laboratory for Extreme Condition Matter Properties, Southwest University of Science and Technology, Mianyang 621010, China; 2.Institute of Theoretical Physics, West China Normal University, Nanchong 637002, China |
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| Abstract: | Density function theory was presented in the CASTEP to calculate the relation between the energy and volume of LiD. The thermodynamic properties of LiD were studied for pressure up to 100 GPa and temperature up to 2 000 K, including the dependences of the thermal expansion coefficient α with pressure and temperature, the variation of the bulk modulus B0 on temperature, and the dependences of the heat capacity Cv on pressure and temperature. The thermodynamic properties of LiD under high pressure and temperature were predicted. |
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| Keywords: | density function theory thermodynamic property LiD crystal |
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