Electronic origin of Suzuki segregation of transition metal elements in face-centered cubic Co and Ni alloys
Electronic origin of Suzuki segregation of transition metal elements in face-centered cubic Co and Ni alloys
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DOI：
10.1016/j.commatsci.2023.112033
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发表时间：
2023-03
影响因子：
3.3
通讯作者：
Dongsheng Wen;M. Titus
中科院分区：
文献类型：
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作者：
Dongsheng Wen;M. Titus
溶质到层错的偏析(也称为Suzuki偏析)被用来稳定钴和镍基合金中的平面缺陷，以设计所需的塑性变形机制。然而，面心立方Co和Ni合金的本征层错(ISF)中的溶质偏析行为和偏析的电子来源尚不清楚。在这项研究中，我们用第一性原理密度泛函理论计算了面心立方Co和Ni中过渡金属元素3d、4d和5d的溶质-ISF相互作用能。偏析的驱动力可以归因于溶质和溶剂原子之间的局域原子扭曲、电荷密度重分布、电子轨道相互作用和局域磁相互作用的汇合。这些驱动力和关系可用于未来的合金设计工作，通过铃木对平面缺陷的偏析来改善机械性能。
Solute segregation to stacking faults (also known as Suzuki segregation) has been employed to stabilize the planar defects to design desired plastic deformation mechanisms in Co- and Ni-based alloys. However, the solute segregation behaviors in intrinsic stacking faults (ISF) and the electronic origin of the segregation remain unclear in face-centered cubic Co- and Ni-alloys. In this study, we predicted the solute-ISF interaction energy for 3d, 4d, and 5d transition metal elements in FCC Co and Ni, using first-principles density functional theory calculations. The driving force of segregation can be attributed to the confluence of the local atomic distortions, charge density redistribution, electron orbital interactions, and local magnetic interactions between the solute and the solvent atoms. These driving forces and the relationships can be utilized in future alloy design efforts to improve mechanical properties via Suzuki segregation to planar defects.