Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni2MnGa shape memory alloys from first principles
Site preference and elastic properties of Fe-, Co-, and Cu- doped Ni2MnGa shape memory alloys from first principles
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DOI：
10.1103/physrevb.84.024206
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发表时间：
2011-07-11
影响因子：
3.7
通讯作者：
Vitos, Levente
中科院分区：
文献类型：
--
作者：
Li, Chun-Mei;Luo, Hu-Bin;Vitos, Levente
采用第一性原理精确Muffin-tin轨道方法结合相干势近似研究了Fe、Co和Cu掺杂的Ni 2 MnGa合金的择优位置和弹性性质.结果表明，Fe原子在缺Ga合金中也优先占据Mn和Ni亚晶格，Co在所有类型合金中都有强烈的占据Ni亚晶格的倾向，Cu原子在缺Ga合金中总是占据主体元素的亚晶格.对于大多数具有稳定占位的合金，电子密度n和剪切模量C'都可以作为马氏体相变温度T-M与合金成分关系的预测因子。基于计算的态密度，讨论了组成相关的C'的物理基础。
The site preference and elastic properties of Fe-, Co-, and Cu-doped Ni2MnGa 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.