Chemical bonding, thermodynamic stability and mechanical strength of Ni3Ti/α-Al2O3 interfaces by first-principles study. (1st January 2021)

• Record Type: Journal Article
• Authors: Chen, Lu; Li, Yefei; Xiao, Bing; Gao, Yimin; Wang, Juan; Yi, Dawei; Wang, Zhicheng; Zhao, Siyong
• Is Part Of: Scripta materialia. Number 190(2021)
• Page Start: 57
• Page End: 62
• Publication Date: 2021-01-01
• Subjects: First-principles calculations -- Ni3Ti/Al2O3 interfaces -- Interfacial energy -- Tensile experiment; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2020.08.021
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: We performed a first-principles calculation to investigate the 85 different Ni3 Ti/Al2 O3 interfaces. The study shows that the formation of metal-oxygen interfaces and high symmetric interfacial stacking sequences is highly favored both by work of adhesion and interfacial energy. At high temperature and O-poor condition, the metal-metal interfaces show higher thermodynamic stability than metal-oxygen interfaces. The first principles tensile test predicts that the main cause of mechanical failure in Ni3 Ti/Al2 O3 interface is attributed to the breaking of the Ti-Ni bonds proximity to the interface in the bulk Ni3 Ti phase. Graphical abstract: The interfacial energies of the Ni&Ti-Al2 interfaces at 1000K are increased with the increasing of the partial pressure of oxygen, while for Ni&Ti-O interfaces which are decreasing. Image, graphical abstract