Department of Physics, Tsinghua University, Beijing, People's Republic of China.
J Phys Condens Matter. 2010 Apr 7;22(13):135009. doi: 10.1088/0953-8984/22/13/135009. Epub 2010 Mar 17.
The interatomic potentials across metal/SiC(111) interfaces are derived from ab initio adhesive energies by an inversion method. We use these potentials to investigate the structures, energies and Burgers vectors of misfit dislocations in metal/SiC(111) interfaces. Two kinds of interfacial dislocations are found in M/SiC(111) (M = Au, Ag, Al, Pt) interfaces, where the M/SiC(111) (M = Au, Al) system has partial dislocations and the M/SiC(111) (M = Ag, Pt) system has perfect dislocations. The former has a coherent interface while the latter corresponds to a semi-coherent interface.
通过反演方法，从原子间的黏附能得到金属/SiC(111)界面的原子间势能。我们使用这些原子间势能来研究金属/SiC(111)界面的失配位错的结构、能量和柏氏矢量。在 M/SiC(111)（M = Au、Ag、Al、Pt）界面中发现了两种界面位错，其中 M/SiC(111)（M = Au、Al）体系具有部分位错，而 M/SiC(111)（M = Ag、Pt）体系具有完美位错。前者具有相干界面，而后者对应于半相干界面。
