Ni50Mn35.4In14.6合金磁-结构耦合的第一性原理计算研究
Understanding the Magneto-Structural Coupling of Ni50Mn35.4In14.6 Alloy from First-principles Calculations
本文通过第一性原理计算系统性研究了非化学计量比Ni50Mn36.4In14.6合金的电磁-结构耦合现象，分别计算了奥氏体、六层调制马氏体（6M）和非调制马氏体（NM）的相稳定性和磁性能。计算结果表明，在冷却的过程中Ni50Mn36.4In14.6合金的马氏体转变序列为：顺磁性奥氏体（PA）→铁磁性奥氏体（FA）→亚铁磁6M马氏体（FIM 6M）→亚铁磁NM马氏体（FIM NM）。当FA母相转变为6M或NM马氏体相时，Mn-Mn原子间距缩小，合金的磁性由铁磁性转变为亚铁磁性，这是一种典型的磁-结构耦合现象。Ni原子3d轨道的电子对在Ni50Mn36.4In14.6合金的马氏体转变中起着重要的作用。
he magneto-structural coupling of non-stoichiometric Ni50Mn35.4In14.6 alloy is investigated by the first-principles calculations in view of phase stability and magnetic properties of the austenite, the six-layered modulated (6M) martensite, and the non-modulated (NM) martensite. The calculated martensitic phase transformation sequence of the Ni50Mn35.4In14.6 alloy is Paramagnetic Austenite (PA)→ Ferromagnetic Austenite (FA)→ Ferrimagnetic 6M (FIM 6M)→Ferrimagnetic NM (FIM NM) as a function of temperature. The Mn-Mn interatomic distance reduces significantly when the FA parent phase transforms to a 6M or NM martensitic phase. At the same time, magnetism of the alloy changes from ferromagnetic to ferrimagnetic; this is a typical magneto-sUnderstanding the Magneto-Structural Coupling of Ni50Mn35.4In14.6 Alloy from First-principles Calculationstructural coupling phenomenon. The Ni 3d state electrons play an important role in driving martensitic transformation for the Ni50Mn35.4In14.6 alloy.
焦兴亮、吴重阳、白静、陈群升、张勇、王锦龙、黄润恺
物理学晶体学有色金属冶炼
Ni-Mn-In铁磁形状记忆合金磁-结构耦合第一性原理计算密度泛函理论
Ni-Mn-InFerromagnetic shape memory alloyMagneto-structural couplingFirst-principles calculationsDensity Functional Theory
焦兴亮,吴重阳,白静,陈群升,张勇,王锦龙,黄润恺.Ni50Mn35.4In14.6合金磁-结构耦合的第一性原理计算研究[EB/OL].(2019-10-08)[2025-08-02].http://www.paper.edu.cn/releasepaper/content/201910-17.点此复制
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