| 第一性原理研究TiH_2的结构和热力学性质 |
| |
| 引用本文： | 刘显坤,张旸,郑洲,兰晓华.第一性原理研究TiH_2的结构和热力学性质[J].中国科学:物理学 力学 天文学,2011(2):207-213. |
| |
| 作者姓名： | 刘显坤 张旸 郑洲 兰晓华 |
| |
| 作者单位： | 中国工程物理研究院核物理与化学研究所; |
| |
| 基金项目： | 国防预研项目资助(编号:2010250) |
| |
| 摘 要： | 采用基于密度泛函理论的第一性原理平面波超软赝势方法,计算了TiH2原胞体系的晶体结构、电子结构和总能,获得了体系的稳定晶格常数、总体能量与体积的函数关系.并利用准谐德拜模型研究了在不同温度(T=0～1800K)和压力(P=0～140GPa)下TiH2的热力学性质,如弹性模量与压强,热熔与温度,热膨胀系数与温度或压力的变化关系.结果表明:TiH2的晶格常数与实验值符合较好;在一定温度下,相对体积、热熔随着压强的增加而减少,德拜温度、弹性模量随着压强的增加而增加;而定容热容CV随温度升高而升高,高压下温度对TiH2热膨胀系数的影响小于压强对热膨胀系数的影响.
|
| 关 键 词： | 第一性原理 TiH2 热力学性质 |
Structural and thermodynamic properties of TiH_2 from first-principles calculations |
| |
| LIU XianKun,ZHANG Yang,ZHENG Zhou & LAN XiaoHua Institute of Nuclear Physics , Chemistry,China Academe of Engineering , Physics,Mianyang ,China.Structural and thermodynamic properties of TiH_2 from first-principles calculations[J].Scientia Sinica Pysica,Mechanica & Astronomica,2011(2):207-213. |
| |
| Authors: | LIU XianKun ZHANG Yang ZHENG Zhou & LAN XiaoHua Institute of Nuclear Physics Chemistry China Academe of Engineering Physics Mianyang China |
| |
| Institution: | LIU XianKun,ZHANG Yang,ZHENG Zhou & LAN XiaoHua Institute of Nuclear Physics and Chemistry,China Academe of Engineering and Physics,Mianyang 621900,China |
| |
| Abstract: | The crystal and electronic structure of TiH2 was calculated by the first-principle plane-wave density function theory pseudopotential method. Through the quasi-harmonic Debye model,the thermodynamic properties of TiH2 was successfully obtained in the whole temperature range from 0 to 1800 K and pressure range from 0 to 140 GPa. The thermodynamic properties including the relationship of elastic bulk modulus and pressure,heat capacities and temperature,thermal expansion and temperature and pressure. The calcu... |
| |
| Keywords: | first-principle TiH2 thermodynamic property |
| 本文献已被 CNKI 维普 等数据库收录！ |
|
