Interface Mismatch Relationship Between YAlO3 and TiN: Insights From First- Principles

Ma, W, Liu, L, Zheng, H, Xing, X, Zhou, Y, Ren, X ORCID: 0000-0001-6132-1228, Guo, J and Yang, Q (2026) Interface Mismatch Relationship Between YAlO3 and TiN: Insights From First- Principles. Surface and Interface Analysis. ISSN 0142-2421

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Abstract

The interface mismatch relationship between YAlO3 and TiN was studied by first-principles calculation. The mismatch degrees between YAlO3(001)//TiN(100) planes are the smallest (7.01%). It indicates that the hetero-nucleation effect of YAlO3 on TiN is moderately effective. Four surface models were constructed for the YAlO3(001) plane. Only one surface model was constructed for the TiN(100) plane. Six YAlO3(001)//TiN(100) interface models were constructed. Among them, the interface adhesion work of O-N interface is the largest (8.11 J/m2). Meanwhile, the interface energy of O-N interface is the smallest (4.63 J/m2). So, the O-N interface model is the most stable. The chemical bonds in this model are mainly the combination of Ti-O ionic bonds and N-O covalent bonds. Therefore, YAlO3 meets the conditions to serve as the hetero nucleation core of TiN and tends to form an N-O terminated hetero nucleation interface.

Item Type:	Article
Uncontrolled Keywords:	0204 Condensed Matter Physics; 0306 Physical Chemistry (incl. Structural); Applied Physics; 4018 Nanotechnology; 5104 Condensed matter physics
Subjects:	T Technology > T Technology (General) T Technology > TA Engineering (General). Civil engineering (General)
Divisions:	Engineering
Publisher:	Wiley
Date of acceptance:	30 June 2026
Date of first compliant Open Access:	5 August 2026
Date Deposited:	04 Aug 2026 11:48
Last Modified:	05 Aug 2026 00:50
DOI or ID number:	10.1002/sia.70104
URI:	https://researchonline.ljmu.ac.uk/id/eprint/29100

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