Probing the Structural Stability, Mechanical, Electronic, and Thermodynamic Properties of Mg–Y–Zn Ternary Compounds via First-Principles Calculations

IF 2.9 2区 材料科学 Q2 METALLURGY & METALLURGICAL ENGINEERING Acta Metallurgica Sinica-English Letters Pub Date : 2024-08-07 DOI:10.1007/s40195-024-01746-5
Wenjun Tian, Yunxuan Zhou, Tao Deng, Tao Chen, Jun Tan, Xianhua Chen, Fusheng Pan
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Abstract

Magnesium alloys have large reserves and good strength, attracting a lot of attention. Herein, the thermodynamic, elastic constants, and electronic properties of the Mg-Y-Zn ternary compounds were calculated; among them, MgYZn2 belongs to the cubic structure, MgYZn, Mg3Y2Zn4, and Mg14YZn-1 belong to the hexagonal structure, Mg6YZn-1, Mg6YZn-2, MgY2Zn, and Mg14YZn-2 possess the orthorhombic structure, and Mg3Y2Zn3 is trigonal structure. The calculated cohesive energies of the results show that all compounds are thermodynamically stable. Moreover, the MgYZn2 compound exhibits the highest modulus of 76.84 MPa, and the Mg3Y2Zn3 has the biggest hardness of 6.6 GPa. In addition, the Mg6YZn-2 has the strongest elastic anisotropic with AU of 6.14 and AG of 0.38, respectively. According to the population analysis, the Mg-Y covalent bond is due to the biggest bond population. The shortest weighted average bond length indicates that MgYZn2 has better elastic properties. Furthermore, the calculated limiting thermal conductivity results show that Mg14YZn-2 has better thermal conductivity with maximum values of 0.94 W·m−1·K−1 and 0.74 W·m−1·K−1 for Clarke’s and Cahill’s models.

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通过第一性原理计算探索镁-镱-锌三元化合物的结构稳定性、机械、电子和热力学性质
镁合金储量大、强度高,备受关注。本文计算了 Mg-Y-Zn 三元化合物的热力学、弹性常数和电子特性;其中,MgYZn2 为立方结构,MgYZn、Mg3Y2Zn4 和 Mg14YZn-1 为六方结构,Mg6YZn-1、Mg6YZn-2、MgY2Zn 和 Mg14YZn-2 为正方结构,Mg3Y2Zn3 为三方结构。计算结果的内聚能表明,所有化合物在热力学上都是稳定的。此外,MgYZn2 化合物的模量最高,为 76.84 兆帕,而 Mg3Y2Zn3 的硬度最大,为 6.6 GPa。此外,Mg6YZn-2 的弹性各向异性最强,AU 分别为 6.14 和 AG 为 0.38。根据键群分析,Mg-Y 共价键的键群最大。加权平均键长最短表明 MgYZn2 具有更好的弹性特性。此外,计算的极限热导率结果表明,Mg14YZn-2 具有更好的热导率,在 Clarke 模型和 Cahill 模型中的最大值分别为 0.94 W-m-1-K-1 和 0.74 W-m-1-K-1。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Acta Metallurgica Sinica-English Letters
Acta Metallurgica Sinica-English Letters METALLURGY & METALLURGICAL ENGINEERING-
CiteScore
6.60
自引率
14.30%
发文量
122
审稿时长
2 months
期刊介绍: This international journal presents compact reports of significant, original and timely research reflecting progress in metallurgy, materials science and engineering, including materials physics, physical metallurgy, and process metallurgy.
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