Interface Mismatch Relationship Between YAlO ₃ and TiN: Insights From First‐Principles

The interface mismatch relationship between YAlO 3 and TiN was studied by first‐principles calculation. The mismatch degrees between YAlO 3 (001)//TiN(100) planes are the smallest (7.01%). It indicates that the hetero‐nucleation effect of YAlO 3 on TiN is moderately effective. Four surface models were constructed for the YAlO 3 (001) plane. Only one surface model was constructed for the TiN(100) plane. Six YAlO 3 (001)//TiN(100) interface models were constructed. Among them, the interface adhesion work of O‐N interface is the largest (8.11 J/m 2 ). Meanwhile, the interface energy of O‐N interface is the smallest (4.63 J/m 2 ). 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, YAlO 3 meets the conditions to serve as the hetero nucleation core of TiN and tends to form an N‐O terminated hetero nucleation interface.