• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>IUCrJ >Competition between cubic and tetragonal phases in all-d-metal Heusler alloys, X2−xMn1+xV (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x = 1, 0): a new potential direction of the Heusler family
【24h】

Competition between cubic and tetragonal phases in all-d-metal Heusler alloys, X2−xMn1+xV (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x = 1, 0): a new potential direction of the Heusler family

机译：全d-金属Heusler合金X2-xMn1 + xV（X = Pd，Ni，Pt，Ag，Au，Ir，Co; x = 1，0）中立方相和四方相之间的竞争：豪斯勒家族

获取原文
       
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

In this work, a series of all-d-metal Heusler alloys, X2 − xMn1 + xV (X = Pd, Ni, Pt, Ag, Au, Ir, Co; x; = 1, 0), were predicted by first principles. The series can be roughly divided into two categories: XMn2V (Mn-rich type) and X2MnV (Mn-poor type). Using optimized structural analysis, it is shown that the ground state of these all-d-metal Heusler alloys does not fully meet the site-preference rule for classic full-Heusler alloys. All the Mn-rich type alloys tend to form the L21 structure, where the two Mn atoms prefer to occupy the A (0, 0, 0) and C (0.5, 0.5, 0.5) Wyckoff sites, whereas for the Mn-poor-type alloys, some are stable with XA structures and some are not. The c/a ratio was also changed while maintaining the volume the same as in the cubic state to investigate the possible tetragonal transformation of these alloys. The Mn-rich Heusler alloys have strong cubic resistance; however, all the Mn-poor alloys prefer to have a tetragonal state instead of a cubic phase through tetragonal transformations. The origin of the tetragonal state and the competition between the cubic and tetragonal phases in Mn-poor alloys are discussed in detail. Results show that broader and shallower density-of-states structures at or in the vicinity of the Fermi level lower the total energy and stabilize the tetragonal phases of X2MnV (X = Pd, Ni, Pt, Ag, Au, Ir, Co). Furthermore, the lack of virtual frequency in the phonon spectra confirms the stability of the tetragonal states of these Mn-poor all-d-metal Heusler alloys. This work provides relevant experimental guidance in the search for possible martensitic Heusler alloys in all-d-metal materials with less Mn and new spintronic and magnetic intelligent materials among all-d-metal Heusler alloys.
机译：在这项工作中，通过第一原理预测了一系列全d-金属霍斯勒合金X2-xMn1 + xV（X = Pd，Ni，Pt，Ag，Au，Ir，Co; x; = 1，0）。 。该系列大致可分为两类：XMn2V（富锰型）和X2MnV（贫锰型）。使用优化的结构分析表明，这些全d金属霍斯勒合金的基态不能完全满足经典的全霍斯勒合金的位置偏好规则。所有富锰型合金都倾向于形成L21结构，其中两个Mn原子更喜欢占据A（0，0，0）和C（0.5，0.5，0.5）Wyckoff位，而对于Mn-贫-类型的合金，有些具有XA结构的稳定性，而某些不稳定。在保持体积与立方状态相同的同时，还更改了c / a比，以研究这些合金可能的四方相变。富锰的Heusler合金具有很强的立方电阻;但是，所有的贫锰合金都希望具有四方状态，而不是通过四方相转变为立方相。讨论了贫锰合金中四方态的起源以及立方相和四方相之间的竞争。结果表明，在费米能级处或附近的较宽和较浅的态密度结构降低了总能量，并稳定了X2MnV（X = Pd，Ni，Pt，Ag，Au，Ir，Co）的四方相。此外，声子谱中虚频的缺乏证实了这些贫锰的全d金属赫斯勒合金的四方态的稳定性。这项工作为寻找锰含量较低的全d金属材料中可能的马氏体赫斯勒合金以及新型的自旋电子学和磁智能材料提供了相关的实验指导。

著录项

相似文献

  • 外文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号