Structural, electronic and elastic properties of TaRu high temperature shape memory alloys
Structural, electronic and elastic properties of TaRu high temperature shape memory alloys
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DOI：
10.1016/j.jallcom.2011.04.131
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发表时间：
2011-07
影响因子：
6.2
通讯作者：
Chang-long Tan;Jiuxing Jiang;X. An;H. Ge;Boran Zhao
中科院分区：
文献类型：
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作者：
Chang-long Tan;Jiuxing Jiang;X. An;H. Ge;Boran Zhao
采用广义梯度近似下的平面波赝势方法研究了TaRu合金的结构、电子和弹性性能。首次获得了β′相的晶体结构。我们的计算表明，Ta d和Ru d态之间的杂化是TaRu相稳定性的原因。β′相费米能级的态总密度小于β′相。此外，还发现β向β′马氏体转变与材料的弹性性能密切相关。
The structural, electronic and elastic properties of TaRu alloy have been studied by the plane-wave pseudopotential method within the generalized gradient approximation. The crystal structure of the β′ phase is obtained for the first time. Our calculations show that the hybridization between Ta d and Ru d states is responsible for the phase stability of TaRu. The total density of states at the Fermi level of the β′ phase is lower that that of the β phase. In addition, it is found that the β to β′ martensitic transformation is closely related to the elastic properties.