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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Fe对TaRu高温形状记忆合金马氏体转变的影响:第一性原理研究

DOI:
10.1088/1674-1056/21/5/057105
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发表时间:
2012-05
期刊:
影响因子:
1.7
通讯作者:
Cai Wei
Cai Wei
中科院分区:
物理与天体物理3区
文献类型:
--
作者:
Tan Chang-Long;Tian Xiao-Hua;Cai Wei

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采用第一性原理计算研究了Fe对TaRu高温形状记忆合金马氏体相变的影响。首次阐明了Fe在TaRu合金中的位置优先性,并预测Fe将占据Ru的位置。Fe的加入增加了Ta50Ru50−xFex β相的稳定性,导致β到β'马氏体转变温度显著降低。此外,还从电子结构的角度解释了Fe合金化效应的机理。
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 Ta50Ru50−xFex 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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