Magnetic properties and possible martensitic transformation in Mn2NiSi and Ni2MnSi Heusler alloys
Magnetic properties and possible martensitic transformation in Mn2NiSi and Ni2MnSi Heusler alloys
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DOI：
10.1016/j.jmmm.2014.03.012
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发表时间：
2014-08
影响因子：
2.7
通讯作者：
Qinglong Fang;Jian-min Zhang;Xumei Zhao;K. Xu;V. Ji
中科院分区：
文献类型：
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作者：
Qinglong Fang;Jian-min Zhang;Xumei Zhao;K. Xu;V. Ji
用第一性原理研究了Mn_2NiSi和Ni_2MnSi Heusler合金的磁性和电子结构。本文研究了Mn_2NiSi和Ni_2MnSi合金中可能的非调制马氏体相变。在奥氏体和马氏体相，Mn 2NiSi是亚铁磁体。Mn（A）和Mn（B）矩呈反平行排列，Mn_2NiSi马氏体的能量最小值出现在c/a=1.37处，马氏体晶胞体积减小1%。Mn 2NiSi合金奥氏体相和马氏体相的能量差Δ E为400 meV/cell，更容易实现马氏体相变。与Mn_2NiSi合金不同，马氏体Ni_2MnSi合金在c/a=1.02时能量最低，而没有晶胞体积变化。而奥氏体相和马氏体相之间的能量差Δ E仅为0.3meV/cell。同时，在dc/a=1附近，Etot-c/a曲线出现异常，这与Ni_2MnSi的马氏体畸变趋势有关。
The magnetic properties and electronic structure of Mn2NiSi and Ni2MnSi Heusler alloys have been studied by using the first-principles. The possible non-modulated martensitic transformations in Mn2NiSi and Ni2MnSi alloys have been investigated. In both austenitic and martensitic phases, Mn2NiSi is a ferrimagnet. The antiparallel alignment of Mn (A) and Mn (B) moments is found. In martensitic Mn2NiSi, the global energy minimum occurs atc/a=1.37 with 1% decrease of the martensitic cell volume. The energy difference ΔEbetween the austenitic and martensitic phases is 400 meV/cell, so it is more likely to realize martensitic transformation for Mn2NiSi alloy. Unlike Mn2NiSi alloy, the global energy minimum occurs atc/a=1.02 without cell volume change in martensitic Ni2MnSi. But the energy difference ΔEbetween the austenitic and martensitic phases is only 0.3 meV/cell. Meanwhile, aroundc/a=1 an anomaly is observed in theEtot–c/acurve which is related to a very slightly martensitic distortion trend in Ni2MnSi.