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Ab initio Predictions of Structural and Thermodynamic Properties of Zr2AlC Under High Pressure and High Temperature
Fen Luo*1, Zhi-cheng Guo1, Xiu-lu Zhang1, Chang-ying Yuan1, Ling-cang Cai2
1.Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, Mianyang 621900, China;2.National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
Abstract:
The structural and thermodynamic properties of Zr2AlC at high pressure and high temperature are investigated by first principles density functional theory method. The calculated lattice parameters of Zr2AlC are in good agreement with the available theoretical data. The pressure dependences of the elastic constants, bulk modulus, shear modulus, Young's modulus, and Vickers hardness of Zr2AlC are successfully obtained. The elastic anisotropy is examined through the computation of the direction dependence of Young's modulus. By using the quasiharmonic Debye model, the thermodynamic properties including the Debye temperature, heat capacity, volume thermal expansion coefficient, and Grüneisen parameter at high pressure and temperature are predicted for the first time.
Key words:  Elastic property, Thermodynamic property, Density functional theory
FundProject:
高温高压下Zr2AlC的结构及热学性质的第一性原理
罗雰*1, 郭志成1, 张修路1, 袁长迎1, 蔡灵仓2
1.西南科技大学极端条件物质特性实验室,绵阳621900;2.中国工程物理研究院流体物理研究所冲击波物理与爆轰物理重点实验室,绵阳621900
摘要:
利用密度泛函理论研究了高温高压下Zr2AlC的结构和热力学性质,计算得到Zr2AlC的晶格参数与实验值符合较好.研究了Zr2AlC的弹性常数、体模量、剪切模量和杨氏模量等力学性质随压力变化的趋势.同时研究了维氏硬度随压力的变化趋势.通过计算得到的杨氏模量预测了Zr2AlC的弹性各向异性.最后,基于准简谐德拜模型,成功预测了Zr2AlC的德拜温度、热容、热膨胀系数和Grüneisen参数随着压强和温度的变化关系.
关键词:  弹性性质,热力学性质,密度泛函理论
DOI:10.1063/1674-0068/28/cjcp1503032
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