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The electronic structure and elastic properties of Ca doped Ti2Ni alloy

Author

Listed:
  • Fangfang Wu

    (Ningxia University)

  • Huanming Chen

    (Ningxia University)

  • Jinyu Qiao

    (Ningxia University)

  • Yi Hou

    (Ningxia University)

  • Ruyang Yan

    (Ningxia University)

  • Zekun Yang

    (Ningxia University)

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

Suggested Citation

  • Fangfang Wu & Huanming Chen & Jinyu Qiao & Yi Hou & Ruyang Yan & Zekun Yang, 2023. "The electronic structure and elastic properties of Ca doped Ti2Ni alloy," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 96(7), pages 1-13, July.
    • Handle: RePEc:spr:eurphb:v:96:y:2023:i:7:d:10.1140_epjb_s10051-023-00551-w
    DOI: 10.1140/epjb/s10051-023-00551-w
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