Chemical bonding, thermodynamic stability and mechanical strength of Ni3Ti/α-Al2O3 interfaces by first-principles study
| Autor: | Wang Juan, Lu Chen, Dawei Yi, Yefei Li, Siyong Zhao, Bing Xiao, Yimin Gao, Zhicheng Wang |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
010302 applied physics
Work (thermodynamics) Materials science Mechanical Engineering Metals and Alloys Stacking Thermodynamics 02 engineering and technology Adhesion 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Surface energy Chemical bond Mechanics of Materials Phase (matter) 0103 physical sciences General Materials Science Chemical stability 0210 nano-technology Tensile testing |
| Zdroj: | Scripta Materialia. 190:57-62 |
| ISSN: | 1359-6462 |
| DOI: | 10.1016/j.scriptamat.2020.08.021 |
| Popis: | We performed a first-principles calculation to investigate the 85 different Ni3Ti/Al2O3 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 Ni3Ti/Al2O3 interface is attributed to the breaking of the Ti-Ni bonds proximity to the interface in the bulk Ni3Ti phase. |
| Databáze: | OpenAIRE |
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