First-principles analysis on interface mismatch relationship between La2O3 and TiC

Ma, W, Zhu, T, Wang, H, Zhou, Y, Liu, L, Ren, X ORCID: 0000-0001-6132-1228 and Yang, Q ORCID: 0000-0002-6227-5275 (2026) First-principles analysis on interface mismatch relationship between La2O3 and TiC. Vacuum, 253. ISSN 0042-207X

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Abstract

Hypereutectic Fe-Cr-C alloy was widely applied in the field of additive manufacturing. By adding TiC, the wear resistance of the alloy can be further enhanced. Based on the hypereutectic Fe-Cr-C-Ti alloy, rare earth oxide La2O3 will be added to refine TiC. The first-principles method was used to calculate the interface adhesion work, interface energy, electronic structure and bonding properties between La2O3 and TiC. And the effectiveness of La2O3 as the nucleation substrate of TiC was analyzed in this paper. The calculation results show that the mismatch degree between the TiC(1 1 ‾ 0) plane and the La2O3(1 1 ‾ 0) plane is 4.10%, which meets the necessary condition for heterogeneous nucleation. It indicates that the TiC(1 1 ‾ 0) plane can rely on the La2O3(1 1 ‾ 0) plane for heterogeneous nucleation. The TiC(1 1 ‾ 0) surface is a non-polar surface and has only one stacking mode. The TiC(1 1 ‾ 0) surface converges after 8 layers, with the surface energy is 3.510 J/m2. The O-terminated type of La2O3(1 1 ‾ 0) converges at the 28th layer on the surface, with the surface energy of 1.481 J/m2. The O-La-terminated surface of La2O3(1 1 ‾ 0) converges at the 10th layer, with a surface energy value of 2.276 J/m2. In the La2O3(110)/TiC(110) interface model, the interface adhesion work of O-La terminated interface model is the largest, which is 0.51 J/m2, while the interface energy of O-La terminated interface model is the smallest, which is 5.28 J m−2. Therefore, La2O3 meets the conditions to serve as the nucleation substrate of TiC and is inclined to form an O-La terminated hetero-nucleation interface, thereby refining TiC.

Item Type:	Article
Uncontrolled Keywords:	4014 Manufacturing Engineering; 40 Engineering; 0203 Classical Physics; 0299 Other Physical Sciences; 0912 Materials Engineering; Applied Physics; 4016 Materials engineering; 5106 Nuclear and plasma physics; 5110 Synchrotrons and accelerators
Subjects:	T Technology > T Technology (General) T Technology > TA Engineering (General). Civil engineering (General)
Divisions:	Civil Engineering and Built Environment
Publisher:	Elsevier
Date of acceptance:	8 June 2026
Date of first compliant Open Access:	5 August 2026
Date Deposited:	04 Aug 2026 11:43
Last Modified:	05 Aug 2026 00:50
DOI or ID number:	10.1016/j.vacuum.2026.115557
URI:	https://researchonline.ljmu.ac.uk/id/eprint/29099

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