Segregation mechanism of alloying elements at the fcc-Fe/bcc-Fe interface and its effects on carbon diffusion across the boundary
Segregation mechanism of alloying elements at the fcc-Fe/bcc-Fe interface and its effects on carbon diffusion across the boundary
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DOI：
10.1016/j.jpcs.2023.111657
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发表时间：
2023-09
影响因子：
4
通讯作者：
Haiyan Wang;Xueyun Gao;Lei Xing;H. Tan;Hongliang Lin;Shiyi Gao
中科院分区：
文献类型：
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作者：
Haiyan Wang;Xueyun Gao;Lei Xing;H. Tan;Hongliang Lin;Shiyi Gao
了解fcc/bcc相界面的结构和能量学对于使用先进高强度钢（ahss）进行轻量化设计至关重要。本文利用第一性原理计算研究了fcc-Fe/bcc-Fe界面的溶质偏析及其对界面性质的影响。考察了fcc- fe（111）和bcc- fe（011）板的收敛性，选择了基于K-S关系的7层板构建fcc/bcc界面。然后，探讨了不同合金元素在界面处的偏析行为及其对界面能和粘附功的影响。研究了偏析作用下碳原子在界面上的扩散行为。研究结果为通过界面工程调节碳分配和优化ahss的设计提供了理论指导。
Understanding the structure and energetics of the fcc/bcc phase interface is essential for lightweight design using advanced high strength steels (AHSSs). The present work investigated the solute segregation and its effects on the interfacial properties of fcc-Fe/bcc-Fe interface utilizing the first-principles calculations. The convergence of fcc-Fe (111) and bcc-Fe (011) slabs was examined, and a 7-layer slab was selected to construct the fcc/bcc interface based on K–S relationship. Then, the segregation behavior of various alloying elements at the interface and the consequent impact on the work of adhesion and interfacial energy were explored. The diffusion behavior of carbon atoms across the interface under the effect of segregation was also investigated. The findings provide theoretical guidance for regulating carbon partitioning via interface engineering and optimizing the design of AHSSs.