Structure Simulation on Twisted Boundaries in SrTiO3 Bicrystals by Molecular Dynamics Calculation

摘要: Bicrystals of SrTiO3 with twisted boundaries were prepared by a HIP method and observed transmission electron microscope (TEM). The bicrystals exhibited different nonlinear current-voltage characteristics depending on twist angle. A Molecular dynamics calculation was applied in order to understand the detailed interface structure. periodicity Σ5 boundary calculated be 1.58 times longer than lattice constant along (130) axis, agreed TEM, i.e., 1.57. Coincidence sites formed between Ti ions TiO2 layer O SrO at did not shift positions predicted coincidence model; such caused structural interface.