The interface properties of in-situ NiAl(110)/Ag(111) and NiAl(110)/MoO(010) heterogeneous interfaces were systematically studied by first-principles calculation method. The interfacial adhesion work, interfacial energy, Mulliken bond population and partial density of states were analyzed, and the bonding mechanism were revealed from the atomic and electronic perspective. The results show that the NiAl(110)/Ag(111) heterogeneous interfaces with OB-NiAl stacking site and the NiAl(110)/MoO(010) heterogeneous interfaces with OT-Al stacking site are the most stable interface structures with maximum interfacial adhesion work (1.602 J/m and 2.833 J/m, respectively) and minimum interfacial energy (0.7391 J/m and −0.8154∼0.7796 J/m, respectively). Furthermore, charge density differences, partial density of states and Mulliken bond population analysis indicates that the interface bonding mechanism of NiAl (110)/Ag(111) heterogeneous interface is dominated by Al-Ag covalent bonds, and the bonding mechanism of NiAl(110)/MoO(010) heterogeneous interface is mainly the combination of Al-O ionic bonds and Al-Mo covalent bonds.

中文翻译：

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复合涂层中原位 NiAl(110)/Ag(111) 和 NiAl(110)/MoO3(010) 异质界面行为的第一性原理研究

采用第一性原理计算方法系统研究了原位NiAl(110)/Ag(111)和NiAl(110)/MoO(010)异质界面的界面性质。分析了界面粘附功、界面能、Mulliken键布居和部分态密度，从原子和电子角度揭示了键合机理。结果表明，具有OB-NiAl堆垛位点的NiAl(110)/Ag(111)异质界面和具有OT-Al堆垛位点的NiAl(110)/MoO(010)异质界面是最稳定的界面结构，具有最大的界面结构。粘附功（分别为1.602 J/m和2.833 J/m）和最小界面能（分别为0.7391 J/m和-0.8154∼0.7796 J/m）。此外，电荷密度差、部分态密度和Mulliken键布居分析表明NiAl(110)/Ag(111)异质界面的界面键合机制以Al-Ag共价键为主，NiAl(110)的键合机制以Al-Ag共价键为主。 )/MoO(010)异质界面主要是Al-O离子键和Al-Mo共价键的结合。