| 引用本文格式: Wang Na,Wang Wei-Xing,Zuo Xu-Zhong,Sun Wen-Yang. A first principles study of the AuBe5-type NdMgNi4-xCox compounds [J]. J. At. Mol. Phys., 2021, 38: 016009 (in Chinese) [王娜,王徽星,左绪忠,孙文洋. AuBe5 型新相NdMgNi4-xCox的第一性原理研究 [J]. 原子与分子物理学报, 2021, 38: 016009] |
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| AuBe5 型新相NdMgNi4-xCox的第一性原理研究 |
| A first principles study of the AuBe5-type NdMgNi4-xCox compounds |
| 摘要点击 161 全文点击 29 投稿时间：2020-07-16 修订日期：2020-08-24 |
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| DOI编号
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| 中文关键词
镁合金 密度泛函理论 力学性质 电子结构 |
| 英文关键词
Magnesium alloy Density functional theory Mechanical property Electronic structures |
| 基金项目
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| 中文摘要
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| 利用密度泛函理论系统研究了AuBe5 型新相NdMgNi4-xCox (x=0,1,2,3)的晶体学结构、弹性力学性能、热力学性质和电子结构特性。与试验数据相比，晶格常数的相对误差在0.34%之内，而晶体学参数的相对误差在0.24%之内。通过广义胡可定律、Voigt-Reuss-Hill方法和平均声速计算了弹性常数、弹性模量和德拜温度，利用Gibbs2代码计算了0~1000K范围内的吉布斯自由能、熵和等体热容。计算的结果与其他文献计算结果符合的很好。结果表明：合金相的热稳定性随着Co含量的增加而增强。NdMgNi4-xCox (x=0,1,2,3)合金均为韧性材料且按以下顺序增强：NdMgNi4 |
| 英文摘要
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| The crystallographic structure, elastic, thermodynamic and electronic properties of the AuBe5-type NdMgNi4-xCox (x=0,1,2,3) compounds have been systematically studied using the density functional theory. Compared with the experiments, the calculated lattice constants as well as the atomic positions exhibit differences within 0.34% and 0.24%, respectively. The elastic constants, the elastic moduli and the Debye temperatures have been investigated based on the Hooke′s law, Voigt-Reuss-Hill method and average sound velocity, respectively. Furthermore, the Gibbs free energy, entropy and the heat capacity have been calculated using the Gibbs2 code in the temperature range from 0K to 1000K. All the calculated results are in good agreement with other theoretical data. The thermodynamic stability increases with increasing the addition of Co and the NdMgNi4-xCox (x=0,1,2,3) compounds are ductile materials in the row: NdMgNi4 |
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