https://doi.org/10.1140/epjb/s10051-023-00551-w
Regular Article - Computational Methods
The electronic structure and elastic properties of Ca doped Ti2Ni alloy
School of Physics and Electronic-Electrical Engineering, Ningxia University, 750021, Yinchuan, People’s Republic of China
Received:
27
September
2022
Accepted:
1
June
2023
Published online:
9
July
2023
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.
Copyright comment Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
