https://doi.org/10.1140/epjb/s10051-026-01147-w
Research - Condensed Matter
Investigation on electronic, elastic and anisotropic properties of beryllium–doped NiTi2 compound
1
School of Physics, Ningxia University, 750021, Yinchuan, China
2
College of Metrology Measurement and Instrument, China Jiliang University, 310018, Hangzhou, China
3
Department of Automotive Engineering, Hebei Vocational University of Technology and Engineering, 054000, Xingtai, China
4
State Key Laboratory of Special Rare Metal Materials, Northwest Rare Metal Materials Research Institute Ningxia Co., Ltd., 753000, Shizuishan, China
a
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Received:
5
January
2026
Accepted:
16
February
2026
Published online:
28
March
2026
Abstract
The electronic structure, formation enthalpy, mechanical and thermodynamic properties of beryllium–doped NiTi2 were investigated via the DFT method. The effect of applied pressure taking on the elastic and Debye temperature was also analyzed. The results show that Ni32(Ti64–x + Bex) has the lowest formation enthalpy and the Be atoms tend to occupy the Ti site preferentially forming a strong Ni–Be bonds. The elastic properties indicated that the deformation resistance and shear resistance of the substitutional system Ni32(Ti64–x + Bex) have been improved obviously while the ductility of the interstitial system Ni32Ti64Bex with lower doping concentration has been enhanced greatly. The value of Pugh’s ratio and Poisson’s ratio of Ni32(Ti64–x + Bex) indicated that the ductility is increased with applied hydrostatic pressure being increased. The Debye temperature 
and the lattice thermal conductivity 
have the same trend as that of Young's modulus of Ni32(Ti64–x + Bex) with hydrostatic pressure change.
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Xumin Yang, Jinyu Qiao and Yuhao Xia are common first authors.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2026
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.
