Ni-Mn-In Heusler合金马氏体相变行为的第一性原理研究
首发时间:2020-09-04
摘要:本文采用第一性原理计算研究了Ni2Mn1+xIn1-x (0.25 ≤ x ≤ 0.58)合金的马氏体相变和磁性能随合金成分的变化关系。结果表明,母相奥氏体(A)的相稳定性随Mn含量的增加而逐渐降低,而马氏体相的稳定性则相反,奥氏体和马氏体之间能量差随着Mn含量的增加而增大。当x = 0.33时,马氏体相变序列为PA→FA→NM。当x ≥ 0.42时,会发生由调制6M马氏体向非调制(NM)马氏体的中间马氏体相变,对应的马氏体相变序列为PA→FA→6M→NM。从铁磁性的奥氏体转变到亚铁磁性的马氏体是一种典型的磁结构耦合转变。对电子态密度的分析表明,Ni 的3d电子态对相稳定性起重要作用。
关键词: Ni-Mn-In 形状记忆合金 马氏体相变 磁性能 第一性原理计算
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Investigation of martensitic transformation behavior in Ni-Mn-In Heusler alloy from a first-principles study
Abstract:Composition dependence of martensitic transformations as well as the magnetic properties for the Ni2Mn1+xIn1-x (0.25 ≤ x ≤ 0.58) alloys were investigated by using the first-principles calculations. Key results demonstrate that the stability of parent austenite (A) decreases gradually with increasing Mn content whilst it is opposite for the martensitic phase. This causes the total energy difference between the austenite and martensite phases with increasing Mn contents. When x = 0.33, the martensite transformation during cooling is PA→FA→NM. When x ≥ 0.42, an intermartensitic transformation occurs from modulated 6M martensite to non-modulated (NM) martensite with the martensite transformation sequence of PA→FA→6M→NM. The martensitic transformation from austenite to martensite accompanies the transition from ferromagnetic to ferrimagnetic state. This is a typical magneto-structural coupling transformation. The analysis of the density of states demonstrates that the Ni 3d state plays an important role in the phase stability.
Keywords: Ni-Mn-In Shape memory alloy Martensitic transformation Magnetic properties First-principles calculations
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Ni-Mn-In Heusler合金马氏体相变行为的第一性原理研究
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