Phase stability and elastic properties of Al-Pr intermetallic compounds from first principles calculations

被引：4
|
作者：
Ling, Ying [1 ,2 ]
Liu, Wei [1 ,2 ]
Zou, Xiuliang [1 ,2 ]
Yan, Hong [1 ,2 ]
机构：
[1] Nanchang Univ, Sch Adv Mfg, Nanchang 330031, Peoples R China
[2] Nanchang Univ, Key Lab Light Alloy Preparat & Proc, Nanchang 330031, Peoples R China
来源：
PHYSICA B-CONDENSED MATTER | 2023年 / 663卷
关键词：
Al-Pr; Intermetallic; Elastic properties; Phase stability; DFT; Elastic moduli; THERMODYNAMIC PROPERTIES; ND; MICROSTRUCTURE; RE; LA; CE;
D O I：
10.1016/j.physb.2023.415001
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
To develop a better understanding of the phase stability and elastic properties of the Al-Pr intermetallic compounds, the lattice parameters, enthalpy of formation, and cohesive energy and elastic modulus of the Al-Pr intermetallic compounds were investigated by using first-principles calculations based on density functional theory. The calculated equilibrium lattice parameters are by available experimental values. The thermodynamic properties were discussed and analyzed with an energy minimum approach in terms of structural stability. The results reveal that the Al2Pr intermetallic compound has the strongest alloying ability. & alpha;-AlPr intermetallic compounds show a minimum of cohesive energy. The results of the elastic modulus calculation show that the intermetallic compound & alpha;-AlPr3 behaves with the biggest anisotropy, and the intermetallic compound Al2Pr tends to be isotropic.
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页数：9
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