FIRST-PRINCIPLES STUDY OF THE PROCESS OF SEGREGATION OF NICKEL IMPURITIES IN THE STRUCTURE OF LSNT PEROVSKITE

The paper investigates the segregation of nickel impurities near the boundaries of defects in the structure of perovskite La0.2Sr0.7Ni0.1Ti0.9O2.9 (LSNT) by the method of ab initio molecular dynamics. The processes of segregation and clustering are considered near the TiO-terminated surface (001), the TiO-terminated antiphase boundary and the dislocation core in accordance with the data of scanning electron microscopy. As a result of calculations, a tendency to segregation and clustering of nickel impurities at the boundaries of structural defects was found. The results obtained are in agreement with experimental observations.