The electronic structure and elastic properties of Ca doped Ti2Ni alloy

Fangfang Wu, Huanming Chen (), Jinyu Qiao, Yi Hou, Ruyang Yan and Zekun Yang
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Fangfang Wu: Ningxia University
Huanming Chen: Ningxia University
Jinyu Qiao: Ningxia University
Yi Hou: Ningxia University
Ruyang Yan: Ningxia University
Zekun Yang: Ningxia University

The European Physical Journal B: Condensed Matter and Complex Systems, 2023, vol. 96, issue 7, 1-13

Abstract: 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

Date: 2023
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DOI: 10.1140/epjb/s10051-023-00551-w

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