The effect of Fe on the martensitic transformation of TaRu high-temperature shape memory alloys:A first-principles study

doi:10.1088/1674-1056/21/5/057105

中国物理B ›› 2012, Vol. 21 ›› Issue (5): 57105-057105.doi: 10.1088/1674-1056/21/5/057105

The effect of Fe on the martensitic transformation of TaRu high-temperature shape memory alloys:A first-principles study

谭昌龙¹,田晓华¹,蔡伟²

1. College of Applied Science, Harbin University of Science and Technology, Harbin 150080, China;
2. Department of Materials Physics and Chemistry, Harbin Institute of Technology, Harbin 150001, China

收稿日期:2011-12-13 修回日期:2012-04-27 出版日期:2012-04-01 发布日期:2012-04-01
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 50901026) and the China Postdoctoral Science Foundation (Grant Nos. 20100471084 and 201104418).

The effect of Fe on the martensitic transformation of TaRu high-temperature shape memory alloys:A first-principles study

Tan Chang-Long(谭昌龙)^{a) †}, Tian Xiao-Hua (田晓华)^a), and Cai Wei(蔡伟)^b)

a. College of Applied Science, Harbin University of Science and Technology, Harbin 150080, China;
b. Department of Materials Physics and Chemistry, Harbin Institute of Technology, Harbin 150001, China

Received:2011-12-13 Revised:2012-04-27 Online:2012-04-01 Published:2012-04-01
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 50901026) and the China Postdoctoral Science Foundation (Grant Nos. 20100471084 and 201104418).

摘要/Abstract

摘要： The effect of Fe on the martensitic transformation of TaRu high-temperature shape memory alloys has been investigated using first-principles calculations. The site preference of Fe in TaRu alloys has been clarified for the first time, and the results show that Fe is predicted to occupy Ru sites. The addition of Fe increases the stability of the Ta₅₀Ru_50-xFe_x β phase, leading to a significant decrease in the β to β′ martensitic transformation temperature. In addition, the mechanism of the Fe alloying effect is explained on the basis of the electronic structure.

关键词: shape memory alloys, TaRu, martensitic transformation, electronic structure

Abstract: The effect of Fe on the martensitic transformation of TaRu high-temperature shape memory alloys has been investigated using first-principles calculations. The site preference of Fe in TaRu alloys has been clarified for the first time, and the results show that Fe is predicted to occupy Ru sites. The addition of Fe increases the stability of the Ta₅₀Ru_50-xFe_x β phase, leading to a significant decrease in the β to β′ martensitic transformation temperature. In addition, the mechanism of the Fe alloying effect is explained on the basis of the electronic structure.

Key words: shape memory alloys, TaRu, martensitic transformation, electronic structure

中图分类号: (Intermetallic compounds)

71.20.Lp

81.30.Kf (Martensitic transformations)

谭昌龙, 田晓华, 蔡伟. The effect of Fe on the martensitic transformation of TaRu high-temperature shape memory alloys:A first-principles study[J]. 中国物理B, 2012, 21(5): 57105-057105.

Tan Chang-Long(谭昌龙), Tian Xiao-Hua (田晓华), and Cai Wei(蔡伟) . The effect of Fe on the martensitic transformation of TaRu high-temperature shape memory alloys:A first-principles study[J]. Chin. Phys. B, 2012, 21(5): 57105-057105.

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The effect of Fe on the martensitic transformation of TaRu high-temperature shape memory alloys:A first-principles study

The effect of Fe on the martensitic transformation of TaRu high-temperature shape memory alloys:A first-principles study

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