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Site preference and elastic properties of Fe-, Co-, and Cu-doped Ni_2MnGa shape memory alloys from first principles

机译:Fe,Co和Cu掺杂的Ni_2MnGa形状记忆合金的位置偏好和弹性特性是基于第一原理的

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摘要

The site preference and elastic properties of Fe-, Co-, and Cu-doped Ni_2MnGa alloys are investigated by using the first-principles exact muffin-tin orbital method in combination with coherent-potential approximation. It is shown that Fe atom prefers to occupy the Mn and Ni sublattices even in Ga-deficient alloys; Co has strong tendency to occupy the Ni sublattice in all types of alloys; Cu atoms always occupy the sublattice of the host elements in deficiency. For most of the alloys with stable site occupations, both the electron density n and the shear modulus C' can be considered as predictors of the composition dependence of the martensitic transition temperature T_M of the alloys. The physics underlying the composition-dependent C' are discussed based on the calculated density of states.
机译:采用第一性原理精确的松饼-锡轨道法和相干势近似法,研究了Fe,Co和Cu掺杂的Ni_2MnGa合金的位置偏好和弹性性能。结果表明,即使在缺乏Ga的合金中,Fe原子也倾向于占据Mn和Ni亚晶格。 Co倾向于在所有类型的合金中占据Ni亚晶格;铜原子总是占据不足的主体元素的亚晶格。对于大多数具有稳定位点占据的合金,电子密度n和剪切模量C'均可被视为合金马氏体转变温度T_M的成分依赖性的预测因子。基于计算的状态密度,讨论了与成分相关的C'的基本物理原理。

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  • 来源
    《Physical review》 |2011年第2期|p.024206.1-024206.10|共10页
  • 作者单位

    Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology,Stockholm SE.100 44, Sweden,Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences,72 Wenhua Road, Shenyang 110016, China;

    Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences,72 Wenhua Road, Shenyang 110016, China;

    Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology,Stockholm SE.100 44, Sweden,Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences,72 Wenhua Road, Shenyang 110016, China;

    Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences,72 Wenhua Road, Shenyang 110016, China;

    Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology,Stockholm SE.100 44, Sweden,Condensed Matter Theory Group, Physics Department, Uppsala University, P.O. Box 516, SE-75120 Uppsala, Sweden,School of Physics and Optoelectronic Technology & College of Advanced Science and Technology,Dalian University of Technology, Dalian 116024, China;

    Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology,Stockholm SE.100 44, Sweden,Condensed Matter Theory Group, Physics Department, Uppsala University, P.O. Box 516, SE-75120 Uppsala, Sweden,Research Institute for Solid State Physics and Optics, P.O. Box 49, H.1525 Budapest, Hungary;

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  • 正文语种 eng
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  • 关键词

    other ferromagnetic metals and alloys;

    机译:其他铁磁金属和合金;

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