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

He, Y, Liu, J, Shao, W, Rao, L, Zhang, S, Ren, X ORCID: 0000-0001-6132-1228 and Yang, Q ORCID: 0000-0002-6227-5275 (2023) First-principles investigation on interface bonding properties between Fe3Cr3YC3 and γ-Fe. Materials Letters, 336. ISSN 0167-577X

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Abstract

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
0)/γ-Fe(1 1 1) 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
0)/γ-Fe(1 1 1) interfaces is the most stable.

Item Type:	Article
Uncontrolled Keywords:	02 Physical Sciences; 03 Chemical Sciences; 09 Engineering; Materials
Subjects:	T Technology > TA Engineering (General). Civil engineering (General)
Divisions:	Engineering
Publisher:	Elsevier BV
Date of acceptance:	8 January 2023
Date of first compliant Open Access:	11 January 2024
Date Deposited:	31 Mar 2023 15:34
Last Modified:	05 Jul 2025 09:15
DOI or ID number:	10.1016/j.matlet.2023.133859
URI:	https://researchonline.ljmu.ac.uk/id/eprint/19205

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