Investigation on electronic, elastic and anisotropic properties of beryllium–doped NiTi2 compound

IF 1.7 4区物理与天体物理 Q3 PHYSICS, CONDENSED MATTER

The European Physical Journal B Pub Date : 2026-03-28 DOI:10.1140/epjb/s10051-026-01147-w

Xumin Yang, Jinyu Qiao, Yuhao Xia, Xin Li, Nan Zhang, Hongsheng Zhao, Huanming Chen

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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(Ti_64–x + Be_x) 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(Ti_64–x + Be_x) have been improved obviously while the ductility of the interstitial system Ni₃₂Ti₆₄Be_x with lower doping concentration has been enhanced greatly. The value of Pugh’s ratio and Poisson’s ratio of Ni₃₂(Ti_64–x + Be_x) indicated that the ductility is increased with applied hydrostatic pressure being increased. The Debye temperature \(\Theta_{{\text{D}}}\) and the lattice thermal conductivity \(\kappa\) have the same trend as that of Young's modulus of Ni₃₂(Ti_64–x + Be_x) with hydrostatic pressure change.

Graphical abstract

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掺铍NiTi2化合物的电子、弹性和各向异性研究

采用DFT方法研究了铍掺杂NiTi2的电子结构、生成焓、力学和热力学性质。分析了外加压力对弹性温度和德拜温度的影响。结果表明，Ni32（Ti64-x + Bex）的生成焓最低，Be原子倾向于优先占据Ti位，形成强的Ni-Be键。弹性性能表明，取代体系Ni32（Ti64-x + Bex）的抗变形性能和抗剪切性能均有明显提高，而较低掺杂浓度的间隙体系Ni32Ti64Bex的延展性有较大提高。Ni32（Ti64-x + Bex）的Pugh′s和泊松′s比值表明，随着施加静水压力的增大，塑性增大。随着静水压力的变化，Debye温度\(\Theta_{{\text{D}}}\)和晶格导热系数\(\kappa\)与Ni32（Ti64-x + Bex）的杨氏模量的变化趋势相同。图形摘要

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