Department of Physics, Tsinghua University, Beijing 100084, People's Republic of China.
J Phys Condens Matter. 2010 Jun 2;22(21):215001. doi: 10.1088/0953-8984/22/21/215001. Epub 2010 Apr 30.
Most studies on metal/MgO interfaces have focused on the metal/MgO(001) and metal/MgO(111) interfaces, but few studies have discussed the metal/MgO(110) interface. In this work, an appropriate inversion formula is deduced specifically for fcc-metal/MgO(110) (metal = Al, Ni, Pd, Cu, Ag, Au) interfaces. The required interatomic potentials across the interface are extracted from ab initio adhesive energy calculations by using a generalized Möbius inversion method. The differences between the metal/MgO(110) and metal/MgO(001) systems are discussed in detail. In addition, we use all relevant potentials to investigate the fracture processes for both Pd(001)/MgO(001) and Pd(110)/MgO(110) interfaces including the oxygen vacancies. The results suggest that the fractures occur between the first and second monolayer of the Pd slab for Pd(110)/MgO(110) and right at the interface for Pd(001)/MgO(001).
大多数关于金属/MgO 界面的研究都集中在金属/MgO(001)和金属/MgO(111)界面上，但很少有研究讨论金属/MgO(110)界面。在这项工作中，我们专门为 fcc 金属/MgO(110)（金属=Al、Ni、Pd、Cu、Ag、Au）界面推导出了一个合适的反演公式。通过使用广义 Möbius 反演方法，从从头计算的粘附能计算中提取了界面处的原子间相互作用势。详细讨论了金属/MgO(110)和金属/MgO(001)系统之间的差异。此外，我们使用所有相关的势来研究 Pd(001)/MgO(001)和 Pd(110)/MgO(110)界面（包括氧空位）的断裂过程。结果表明，对于 Pd(110)/MgO(110)，断裂发生在 Pd 片的第一层和第二层之间，而对于 Pd(001)/MgO(001)，断裂发生在界面处。
