First-principles study on the effect of Hf content onmartensitic transformation temperatureof TiNiHf alloy
Tan Chang-Long(谭昌龙)a)b), Cai Wei(蔡伟)a)† , and Tian Xiao-Hua (田晓华)b)
a School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China; b College of Applied Science, Harbin University of Science and Technology, Harbin 150080, China
Abstract 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.
Received: 03 March 2006
Revised: 07 June 2006
Accepted manuscript online:
PACS:
71.15.Dx
(Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))
Fund: Project supported by the National Natural Science Foundation of China
(Grant No 50471018).
Cite this article:
Tan Chang-Long(谭昌龙), Cai Wei(蔡伟), and Tian Xiao-Hua (田晓华) First-principles study on the effect of Hf content onmartensitic transformation temperatureof TiNiHf alloy 2006 Chinese Physics 15 2718
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