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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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Abstract

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.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (NSFC) under Grant No. 51005217 and the Chong Qing Natural Science Foundation under Grant No. CSTC 2013jcyjjq70001. Dr. Chen is grateful for the support from China Postdoctoral Science Foundation Grant No. 20100480677 and 2012T50760.

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Authors and Affiliations

  1. Southwest Technology and Engineering Research Institute, Chongqing, 400039, People’s Republic of China

    Qiang Chen, Zhiwei Huang, Zude Zhao & Chuankai Hu

  2. Harbin Institute of Technology, Harbin, 150001, People’s Republic of China

    Qiang Chen

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  1. Qiang Chen
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  2. Zhiwei Huang
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  3. Zude Zhao
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Correspondence to Qiang Chen.

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Chen, Q., Huang, Z., Zhao, Z. et al. First-principles study on the structural, elastic, and thermodynamics properties of Ni3X (X: Al, Mo, Ti, Pt, Si, Nb, V, and Zr) intermetallic compounds. Appl. Phys. A 116, 1161–1172 (2014). https://doi.org/10.1007/s00339-013-8201-6

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