Ab initio investigation into the structural, electronic and elastic properties of AlCu₂TM (TM聽=聽Ti, Zr and Hf) ternary compounds

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• 作者：Mingjun Pang ; Yongzhong Zhan ; ^{zyzmatres@yahoo.com.cn} ; Haizhou Wang
• 关键词：Crystal structure ; Electrical property ; Elastic property ; AlCu2TM (TM = Ti ; Zr and Hf) compounds
• 刊名：Current Applied Physics
• 出版年：2012
• 期刊代码：15_15671739
• 类别：ph
• 出版时间：May, 2012
• 卷：12
• 期：3
• 页码：957-962
• 文件大小：908 K

摘要

The Al-Cu-TM (TM聽=聽transition metal) alloy system has attracted great attention for both excellent glass-forming ability and its interesting physical properties. In this work, an investigation into the crystal, electrical and elastic properties of the AlCu₂TM (TM聽=聽Ti, Zr, and Hf) compounds has been conducted by first-principles calculations based on density-functional theory. The fully relaxed structure parameters of the AlCu₂TM compounds are in good agreement with previous experimental and other theoretical results. Besides, the cohesive energies of all the AlCu₂TM compounds have been evaluated. The energy band and densities of state of these compounds are also obtained. According to the calculated single crystal elastic constants, all the compounds are mechanically stable. The polycrystalline bulk moduli, shear moduli, Young鈥檚 moduli and Poisson鈥檚 ratio have been deduced by using Voigt-Reuss-Hill (VRH) approximations. The calculated negative Cauchy pressure and ratio of bulk modulus to shear modulus indicated that the AlCu₂TM compounds are ductile materials. The Debye temperatures of the AlCu₂TM compounds decrease with increasing the TM (Ti, Zr, and Hf) atomic number.