中国物理B ›› 2006, Vol. 15 ›› Issue (11): 2718-2723.doi: 10.1088/1009-1963/15/11/043
田晓华1, 蔡伟2, 谭昌龙3
Tan Chang-Long(谭昌龙)a)b), Cai Wei(蔡伟)a)† , and Tian Xiao-Hua (田晓华)b)
摘要: In this paper a first-principles study of the electronic structure and stability of B2 Ti$_{1 - x}$NiHf$_{x }\,(x=0.2, 0.4, 0.6)$ and B19$^\prime $ Ti$_{1 - x}$NiHf$_{x}(x=0$, 0.5) alloys is presented. The calculations are performed by the plane-wave pseudopotential method in the framework of the density functional theorywith the generalized gradient approximation. This paper calculates the lattice parameters, density of states, charge density, and heats of formation. The results show that the electronic structure and stability of B2 Ti$_{1 - x}$NiHf$_{x}$ change gradually with Hf content. However, Hf content has little effect on the electronic structure and stability of B19$^\prime $ Ti$_{1 - x}$NiHf$_{x}$. The mechanism of the effect of Hf content on martensitic transformation temperature of TiNiHf alloys is studied from the electronic structure.
中图分类号: (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))