First-principles investigation on interface bonding properties between Fe3Cr3YC3 and γ-Fe

• Published in: Materials letters Vol. 336; p. 133859
• Main Authors: He, Yuenian, Liu, Jun, Shao, Wei, Rao, Lixiang, Zhang, Silong, Ren, Xuejun, Yang, Qingxiang
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.04.2023
• Subjects: Crystal structure; Fe3Cr3YC3; First principles calculation; Interface; γ-Fe; First principles calculation; γ-Fe; Interface; Fe3Cr3YC3; Crystal structure
• ISSN: 0167-577X; 1873-4979
• DOI: 10.1016/j.matlet.2023.133859

[Display omitted] •The surface properties of Fe3Cr4C3//γ-Fe without and with Y were calculated.•The effect of Y-doping on the interface properties of Fe3Cr4C3//γ-Fe were analyzed.•The differential charge density of Fe3Cr3YC3//γ-Fe interfaces were investigated. We performed a first-principles calculation to investigate the interface bonding properties between Fe3Cr3YC3 and γ-Fe crystal structures. The study shows that the lattice mismatch of Fe3Cr3YC3(10 1¯ 0)/γ-Fe(111) interface is 5.02 %. Four interface structures named as Fe-Fe, Cr-Fe, C-Fe and Y-Fe were established. Among them, the bonding work of Y-Fe interface is the largest(0.370 J/m2), and its interface energy is the smallest(-0.3397 J/m2). The charge-aggregation region of Y-Fe interface is larger than those of Fe-Fe, Cr-Fe and C-Fe. It reveals that the Y-Fe interface in Fe3Cr3YC3(10 1¯ 0)/γ-Fe(111) interfaces is the most stable.