论文标题

从头算计算中的Ni-Mn-GA Heusler合金的三元地图

A ternary map of Ni-Mn-Ga Heusler alloys from ab initio calculations

论文作者

Sokolovskaya, Yu., Miroshkina, O., Sokolovskiy, V., Zagrebin, M., Buchelnikov, V., Zayak, A.

论文摘要

在目前的工作中,固定式合金框架中描述了Ni-Mn-GA合金的磁性和结构性能的各个方面,并将其映射到三元组成图中。预测跨相图的稳定的原子布置和与立方奥斯丁岩和四方马氏体结构组成的稳定原子排列。结果表明,与富含Mn的组合物相比,NI-和GA的组合物具有较高的Heusler结构,具有正常的Heusler结构。具有不稳定的奥氏体结构的组成集中在图的左侧和右侧,而具有不稳定的马氏体结构的组成位于图的低中间部分。磁相图显示了具有铁磁序的区域以及用于奥氏体和马塞氏岩组成的复杂铁磁顺序。计算结果与可用的实验数据达成了很好的一致性。

In the present work, the aspects of magnetic and structural properties of Ni-Mn-Ga alloys are described in the framework of fist-principles approach and mapped into ternary composition diagrams. The stable atomic arrangement and magnetic alignment for compositions with cubic austenite and tetragonal martensite structures across phase diagrams are predicted. It is shown that Ni- and Ga-rich compositions possess the regular Heusler structure in contrast to Mn-rich compositions with inverse Heusler structure as favorable one. Compositions with unstable austenite structure are concentrated in the left and right sides of diagram whereas compositions with unstable martensite structure are located in the low-middle part of diagram. The magnetic phase diagrams showing regions with the ferromagnetic order and the complex ferrimagnetic order for austenitic and martensitic compositions are obtained. The results of calculations are in a good agreement with available experimental data.

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