金属键诱导软音声模式和Heusler合金中的不和性
Hao-Xuan Liu1, Hai-Le Yan1, Nan Jia1
1Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), School of Material Science and Engineering, Northeastern University, Shenyang, 110819, China.
Advanced science (Weinheim, Baden-Wurttemberg, Germany)
|July 14, 2025
概括
转移稳定的豪斯勒合金
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:
- 由于马氏体转化,转化稳定的海斯勒合金表现出功能性质.
- 这种转换是由横向的声学软音声模式驱动的,并由无声调节来调节.
- 这些合金中的软模式和不和性的确切起源尚未完全理解.
研究的目的:
- 为了在Ni2MnGa.中建立化学结合,远程相互作用,软模式和不和性之间的联系.
- 阐明控制海斯勒合金中马氏体转化过程的基本机制.
主要方法:
- 一开始的计算.
- 自相一致的声子理论 (SCPH).
- 机器学习中的压缩传感技术.
主要成果:
- 在Ni2MnGa.中,化学结合,远程相互作用,软模式和非和性之间建立了直接联系.
- 长距离相互作用,特别是Ni-Ni回转下方d轨道之间的金属结合,被确定为声软化和显著不和性的原因.
- 该研究提供了电子结构和晶格动态之间的相互作用的机械学理解.
结论:
- 金属结合和远程相互作用在海斯勒合金的马氏体转化中起着至关重要的作用.
- 这项研究为设计和优化具有特定相变行为的功能合金提供了新的见解.
- 这些发现为合理设计先进的功能性材料铺平了道路.
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