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

ISSN号：1674-1056
期刊名称：《中国物理B：英文版》
分类：TG139.6[金属学及工艺—合金;一般工业技术—材料科学与工程;金属学及工艺—金属学] TB381[一般工业技术—材料科学与工程]
作者机构：[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
相关基金：Project supported by the National Natural Science Foundation of China （Grant No. 50901026）; the China Postdoctoral Science Foundation （Grant Nos. 20100471084 and 201104418）

作者：谭昌龙[1], 田晓华[1], 蔡伟[2]

关键词：高温形状记忆合金, 马氏体相变温度, 第一原理计算, 铁, 电子结构, 合金化, 网站, shape memory alloys, TaRu, martensitic transformation, electronic structure

中文摘要：

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 Ta 50 Ru 50 x Fe 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.

英文摘要：

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 Ta 50 Ru 50 x Fe 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.

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