Using the first principle method,we investigate the influence of Sr/Ti ratio on the atomic structure and dislocation behavior of Sr_(n+1)TinO3_(n+1)(Ruddlesden–Popper phase)and Sr_(n)Ti_(n+1)O_(3n+2)(Magnéli pha...Using the first principle method,we investigate the influence of Sr/Ti ratio on the atomic structure and dislocation behavior of Sr_(n+1)TinO3_(n+1)(Ruddlesden–Popper phase)and Sr_(n)Ti_(n+1)O_(3n+2)(Magnéli phase).A linear lattice expansion versus the Sr/Ti ratio exhibits in the Ruddlesden–Popper and Magnéli phases.The Ruddlesden–Popper phase has lower formation energy and superior structural stability than the Magnéli phase.The two phases show different dislocation behaviors and it is found that a possibly preferred slip system<110>{110}emerges in the two phases,and the dislocations are more likely to dissociate into partial dislocations in Magnéli phases.展开更多
基金the Special Fund for Theoretical Physics of the National Natural Science Foundation of China under Grant No 10847116the Postdoctoral Science Foundation of China under Grant No 20100480839+1 种基金the Natural Science Foundation of Hebei Province under Grant Nos A2010000184 and E2011201092the Natural Science Foundation of Hebei Province for Optoelectronic Materials Research Base under Grant No 08B007.
文摘Using the first principle method,we investigate the influence of Sr/Ti ratio on the atomic structure and dislocation behavior of Sr_(n+1)TinO3_(n+1)(Ruddlesden–Popper phase)and Sr_(n)Ti_(n+1)O_(3n+2)(Magnéli phase).A linear lattice expansion versus the Sr/Ti ratio exhibits in the Ruddlesden–Popper and Magnéli phases.The Ruddlesden–Popper phase has lower formation energy and superior structural stability than the Magnéli phase.The two phases show different dislocation behaviors and it is found that a possibly preferred slip system<110>{110}emerges in the two phases,and the dislocations are more likely to dissociate into partial dislocations in Magnéli phases.
