Pressure effects on elastic and thermodynamic properties of Zr₃Al intermetallic compound

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• 作者：Xiao-Li Yuan^a ; ^b ; ^{yuanxiaoli0913@163.com} ; Dong-Qing Wei^a ; ^d ; ^{dqwei@sjtu.edu.cn} ; Yan Cheng^b ; ^{ycheng@scu.edu.cn} ; Guang-Fu Ji^c ; ^{cyfjkf@caep.ac.cn} ; Qing-Ming Zhang^d ; ^{qmzhang@bit.edu.cn} ; Zi-Zheng Gong^e ; ^{zzhgong@home.swjtu.edu.cn}
• 关键词：Elastic properties ; Thermodynamic properties ; Density functional theory ; Zr3Al
• 刊名：Computational Materials Science
• 出版年：2012
• 期刊代码：31_09270256
• 类别：et
• 出版时间：June, 2012
• 卷：58
• 期：Complete
• 页码：125-130
• 文件大小：348 K

摘要

The elastic and thermodynamic properties of the L1₂ type (Cu₃Au) structure Zr₃Al intermetallic compound under high pressure and temperature are investigated by using ab initio plane-wave pseudopotential density functional theory (DFT) within the generalized gradient approximation (GGA). The result of the heat of formation of Zr₃Al crystal investigated is in consistent with those by others. The elastic properties of the cubic Zr₃Al under high pressure are studied for the first time, and we found its elastic modulus, compressional and shear wave velocities are increasing monotonically with increasing pressure. Finally, the thermodynamic properties of the cubic Zr₃Al are predicted by using the quasi-harmonic Debye model. The Debye temperature 螛, the bulk modulus B, the heat capacity C_v, and the thermal expansion 伪 are calculated as a function of the pressure and temperature in the ranges of 0-55 GPa and 0-1800 K.