First-principles study on the structural, elastic, and thermodynamics properties of Ni3X (X: Al, Mo, Ti, Pt, Si, Nb, V, and Zr) intermetallic compounds
First-principles study on the structural, elastic, and thermodynamics properties of Ni3X (X: Al, Mo, Ti, Pt, Si, Nb, V, and Zr) intermetallic compounds
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DOI：
10.1007/s00339-013-8201-6
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发表时间：
2014-09-01
影响因子：
2.7
通讯作者：
Hu, Chuankai
中科院分区：
文献类型：
--
作者：
Chen, Qiang;Huang, Zhiwei;Hu, Chuankai
本文采用剑桥系列总能量包码，采用第一性原理赝势法分析了Ni3X金属间化合物的基态性质。计算得到的Ni3X金属间化合物的晶格参数与实验和其他理论数据吻合较好。计算了单晶弹性常数；对材料的硬度、韧性和塑性进行了分析。生成焓计算表明，所有金属间化合物都是热力学稳定的；对德拜温度和热容进行了计算和讨论。此外，通过计算态密度、电子密度差分布和Mulliken分析来解释这些金属间化合物中的化学键；对其磁性进行了简要分析。
In the present study, the ground-state properties of Ni3X intermetallic compounds were analyzed by means of the first-principles pseudo-potential method using the Cambridge serial total energy package code. The calculated lattice parameters of Ni3X intermetallic compounds are in good agreement with the experimental and other theoretical data. The single-crystal elastic constants were calculated; the hardness, ductile, and plasticity of materials were analyzed. The calculated enthalpies of formation showed that all of intermetallic compounds were thermodynamically stable; Debye temperature and heat capacity are calculated and discussed. Moreover, the chemical bonding in these intermetallic compounds was interpreted by calculating the density of states, electron density difference distribution, and Mulliken analysis; magnetism properties were briefly analyzed.