Ni50Mn35.4In14.6合金磁-结构耦合的第一性原理计算研究
首发时间:2019-10-08
摘要: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。
关键词: 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
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Understanding the Magneto-Structural Coupling of Ni50Mn35.4In14.6 Alloy from First-principles Calculations
Abstract:The 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.
Keywords: Ni-Mn-In Ferromagnetic shape memory alloy Magneto-structural coupling First-principles calculations Density Functional Theory
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Ni50Mn35.4In14.6合金磁-结构耦合的第一性原理计算研究
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