中国物理B ›› 2006, Vol. 15 ›› Issue (11): 2718-2723.doi: 10.1088/1009-1963/15/11/043

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First-principles study on the effect of Hf content onmartensitic transformation temperatureof TiNiHf alloy

田晓华1, 蔡伟2, 谭昌龙3   

  1. (1)College of Applied Science, Harbin University of Science and Technology,Harbin 150080, China; (2)School of Materials Science and Engineering, Harbin Institute of Technology,Harbin 150001, China; (3)School of Materials Science and Engineering, Harbin Institute of Technology,Harbin 150001, China; College of Applied Science, Harbin University of Science and Technology,Harbin 150080, China
  • 收稿日期:2006-03-03 修回日期:2006-06-07 出版日期:2006-11-20 发布日期:2006-11-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 50471018).

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)   

  1. 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
  • Received:2006-03-03 Revised:2006-06-07 Online:2006-11-20 Published:2006-11-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 50471018).

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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.

关键词: DFT, TiNiHf, electronic structure, martensitic transformation temperature

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.

Key words: DFT, TiNiHf, electronic structure, martensitic transformation temperature

中图分类号:  (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))

  • 71.15.Dx
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.20.Be (Transition metals and alloys) 81.30.Kf (Martensitic transformations)