First-principles investigation of the structural stability, elastic, and electronic properties of Mg-Al-X (X=Sn, Pb) ternary compounds

被引：0
|
作者：
Zhou, Yunxuan [1 ,2 ]
Dong, Quan [2 ]
Lv, Hao [2 ]
Wang, Zhongting [2 ]
Tan, Jun [1 ,2 ]
Chen, Xianhua [1 ,2 ]
Pan, Fusheng [1 ,2 ]
机构：
[1] Lanxi Magnesium Mat Res Inst, Lanxi 321100, Peoples R China
[2] Chongqing Univ, Coll Mat Sci & Engn, Natl Engn Res Ctr Magnesium Alloys, Chongqing 400044, Peoples R China
来源：
PHYSICS LETTERS A | 2024年 / 527卷
关键词：
Magnesium alloys; Electronic properties; Chemical bonding characteristics; Mechanical properties; First-principles calculations; THERMODYNAMIC PROPERTIES; MAGNESIUM ALLOYS; PHASE-STABILITY; HIGH-STRENGTH; CONSTANTS; MG17AL12; HARDNESS; DENSITY; MGZN2; SN;
D O I：
10.1016/j.physleta.2024.130028
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
In this work, we employed the first-principles calculations to explore the structural stability, elastic modulus, and electronic behavior of the Mg-Al-X (X=Sn, Pb) ternary compounds. The calculated formation enthalpy indicates that the Mg16Al12Sn-C exhibits the best stability with a value of -0.057 eV/atom. Moreover, the Mg16Al12Pb-C possesses the highest modulus values with values of 58.37, 52.32, and 120.86 GPa for bulk, shear, and Young's modulus, respectively. The Mg16Al12Sn-C exhibits weak anisotropy of the lowest AU value of 0.04. Additionally, the Mg16Al12Pb-C possesses the largest melting temperature of 1142.85 K. The high modulus of the Mg16Al12Pb-C can be attributed to the contributions from the Al-Al and Mg-Al bonds. Moreover, the weighted average bond length results show that the Mg16Al12Pb-C (Mg16Al12Sn-C) in the Mg-Al-Pb (Mg-Al-Sn) system possesses the shortest bond length value of 3.067 & Aring; (3.058 & Aring;), resulting in a higher modulus.
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页数：13
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