合金对铁相稳定性,磁性和电子结构的影响
Hao Yang1,2, Jin-Han Yang1, Ying Zhao1
1Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), School of Material Science and Engineering, Northeastern University, Shenyang 110819, China.
铁 (Fe) 合金中的 (Mn) 合金影响相位稳定性和磁性. 添加稳定了面部中心立方 (fcc) 阶段的身体中心立方 (bcc) 阶段,抑制了fcc→bcc过渡.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算材料科学科学 计算材料科学
背景情况:
- 基于铁的合金在各种工业应用中至关重要.
- 了解相位转换和磁性质是合金设计的关键.
- 合金是修改合金特性的一种常见策略.
研究的目的:
- 研究合金对铁合金的作用.
- 分析格子稳定性,磁性和电子结构.
- 确定Mn对fcc→bcc相位过渡的影响.
主要方法:
- 使用了第一原则计算.
- 研究了以身体为中心的立方体 (bcc) 和面部为中心的立方体 (fcc) 阶段.
- 分析的Fe16-xMnx合金具有x=0,1和2.
主要成果:
- 与Fe.表现出明显的磁性相互作用 (bcc中的铁磁性,fcc中的反铁磁性).
- Mn的磁矩各不相同,在bcc中小于Fe,在fcc中大于Fe.
- 合金减少了fcc→bcc相位过渡的驱动力.
- fcc阶段稳定,而bcc阶段因Mn添加而不稳定.
结论:
- 合金主要通过稳定fcc相来抑制fcc→bcc相过渡.
- 在fcc阶段由Mn诱导的抗铁磁性是其增强稳定的主要原因.
- 由于的不同位置偏好,在相位过渡期间可能会重新分配元素.
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