第一性原理计算Fe含量对高熵合金AlFe<i><sub>x</sub></i>TiCrZnCu力学性能的影响

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Abstract The structural properties, elastic properties, the total energy, and the heat of formations for the high entropy alloys (HEAs) AlFe_xTiCrZnCu were studied by density functional theory and plane-wave pseudopotential technique with generalized gradient approximation (GGA). The crystal structure was built with the virtual crystal approximaiton (VCA). The calculated results indicate that the lattice parameter decreases but the mass density increases with the increasing mole fraction of Fe for the HEA AlFe_xTiCrZnCu. The total energy and the heat of formation decrease with the increasing mole fraction of Fe, so the system stability and thermodynamic stability for HEA AlFe_xTiCrZnCu have been enhanced. The mechanical stability or brittleness of the HEA AlFe_xTiCrZnCu is nothing to do with the mole fraction of Fe.

Key words： high entropy alloy density functional theory elastic properties heat of formation

Published: 25 November 2019

CLC number:

TB39

Fund:This work was financially supported by Special Project for Excellent Doctor to Jin Province (QZX-2018002).

About author:: Lanxin Wang, lecturer in Yuncheng University, received her Ph.D. degree in material processing engineering from Dalian University of Technology. She has published more than 10 journal papers as the first author, her research interests are the calculation of the properties for metal material with the first-principle studies.

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	YAO Shan
	WEN Bin

Cite this article:

WANG Lanxin,YAO Shan,WEN Bin. First-principle Studies of AlFe_xTiCrZnCu High Entropy Alloys with the DifferentMole Fractions of Fe[J]. Materials Reports, 2019, 33(Z2): 356-359.

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http://www.mater-rep.com/EN/ OR http://www.mater-rep.com/EN/Y2019/V33/IZ2/356

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