Understanding the Interface Characteristics Between TiB2(0001) and L12-Al3Zr(001): A First-Principles Investigation

• Published in: Crystals (Basel) Vol. 14; no. 11; p. 979
• Main Authors: Pang, Xingzhi, Yang, Loujiang, Nong, Hang, Pang, Mingjun, Wang, Gaobao, Li, Jian, Chen, Zhenchao, Zeng, Wei, Xiao, Zhihang, Yang, Zengxiang, Tang, Hongqun
• Format: Journal Article
• Language: English
• Published: 14-11-2024
• ISSN: 2073-4352; 2073-4352
• DOI: 10.3390/cryst14110979

This study employs first-principles calculation methods to explore the characteristics of the TiB2(0001)/L12-Al3Zr(001) interface, including the atomic structure, adhesion work, interfacial energy, and electronic structure of various interface models. Considering four different terminations and three different stacking positions, twelve potential interface models were investigated. Surface tests revealed that a stable interface could be formed when a 9-layer TiB2(0001) surface is combined with a 7-layer ZrAl-terminated and a 9-layer Al-terminated Al3Zr(001) surface. Among these interfaces, the bridge-site stacking at the T/Al termination (TAB), hollow-site stacking at the Ti/ZrAl termination (TZH), top-site stacking at the B/Al termination (BAT), and hollow-site stacking at the B/ZrAl termination (BZH) were identified as the optimal structures. Particularly, the TAB interface exhibits the strongest adhesion strength and the lowest surface energy, indicating the highest stability. A Detailed analysis of the electronic structure further reveals that most interfaces predominantly exhibit covalent bonding, with the TAB, TZH, and BZH interfaces primarily featuring covalent bonds, while the BAT interface displays a combination of ionic and covalent bonds. The study ultimately ranks the stability of the interfaces from highest to lowest as TAB, BZH, TZH, and BAT.