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The electronic structure and elastic properties of Ca doped Ti2Ni alloy

  • Regular Article - Computational Methods
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Abstract

The lattice parameters, formation energy and electronic structure as well as elastic property and Debye temperature of Ca-doped Ti2Ni alloy have been calculated. The results show that the structural stability of Ca replacing the Ti atomic site is more stable than that of Ca replacing the Ni atom. This is consistent with the calculated energy band structure and electronic density of the state. The elastic properties approximated by Voigt–Reuss–Hill formulae show that the ratio of bulk modulus to shear modulus and Poisson’s ratio of Ca replacing Ni system are greater than that of Ca replacing Ti system, the interstitial doping system and the pure Ti2Ni alloy, implying that Ca replacing Ni is more malleable and the ductility of Ti2Ni alloy can be tailored by Ca doping. The hardness and Debye temperature also indicate that both ratios of Ca replacing Ti system are higher than that of Ca replacing Ni system.

Graphical abstract

Young’s modulus, shear modulus and Poisson’s ratio of Ca16Ti48Ni32

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Data availability statement

The raw/processed data required to reproduce these findings cannot be shared at this time due to technical or time limitations.

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Acknowledgements

This work is financially supported by the Ningxia Natural Science Foundation (2023AAC03007) and the Scientific and Technological Breakthrough Project of Ningxia Province under Grant number (2023BEE03000). The authors are also thankful to the High Performance Computing Center at Ningxia University which provided computing resource.

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  1. School of Physics and Electronic-Electrical Engineering, Ningxia University, Yinchuan, 750021, People’s Republic of China

    Fangfang Wu, Huanming Chen, Jinyu Qiao, Yi Hou, Ruyang Yan & Zekun Yang

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Contributions

FW: investigation, writing original draft, HC: supervision, writing-review, JQ: formal analysis, YH: data curation, editing, RY: visualization, ZY: validation. All authors contributed equally to the paper.

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Correspondence to Huanming Chen.

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Wu, F., Chen, H., Qiao, J. et al. The electronic structure and elastic properties of Ca doped Ti2Ni alloy. Eur. Phys. J. B 96, 93 (2023). https://doi.org/10.1140/epjb/s10051-023-00551-w

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