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Ab initio Predictions of Structural and Thermodynamic Properties of Zr2AlC Under High Pressure and High Temperature
Fen Luo*,Zhi-cheng Guo,Xiu-lu Zhang,Chang-ying Yuan,Ling-cang Cai
Author NameAffiliationE-mail
Fen Luo* Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, Mianyang 621900, China luofen11@126.com 
Zhi-cheng Guo Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, Mianyang 621900, China  
Xiu-lu Zhang Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, Mianyang 621900, China  
Chang-ying Yuan Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, Mianyang 621900, China  
Ling-cang Cai 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*,郭志成,张修路,袁长迎,蔡灵仓
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
分类号: