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He, Y, Liu, J, Shao, W, Rao, L, Zhang, S, Ren, X and Yang, Q (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 |
| SWORD Depositor: | A Symplectic |
| Date Deposited: | 31 Mar 2023 15:34 |
| Last Modified: | 11 Jan 2024 00:50 |
| DOI or ID number: | 10.1016/j.matlet.2023.133859 |
| URI: | https://researchonline.ljmu.ac.uk/id/eprint/19205 |
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