Ab initio molecular dynamics simulations of low energy recoil events in ceramics

Abstract

The recent progress in the use of large-scale ab initio molecular dynamics (AIMD) to investigate low energy recoil events and determine threshold displacement energies, Ed, in ceramics is reviewed. In general, Ed shows a significant dependence on recoil direction and atom. In 3C–SiC, the minimum Ed for both C and Si atoms is found along the 〈100〉 direction, with a value of 20 and 49eV, respectively. The results demonstrate that significant charge transfer occurs during the dynamics process, and defects can enhance charge transfer to surrounding atoms, which provides important insights into the formation of charged defects. It is found that the C vacancy is a positively charged defect, whereas the Si vacancy is in its neutral state. The minimum Ed in GaN is determined to be 17 and 39eV for N and Ga atoms, respectively, both along the 〈1¯010〉 direction. The average Ed for N atoms (32.4eV) is smaller than that for Ga atoms (73.2eV). It is of interest to note that the N defects created along different crystallographic directions have a similar configuration (a N–N dumbbell configuration), but various configurations for Ga defects are formed. In Y2Ti2O7 prochlore, the minimum Ed for Y atoms is determined to be 27eV for a recoil along the 〈100〉 direction, 31.5eV for Ti atoms along the 〈100〉 direction, 14.5eV for O48f atoms along the 〈110〉 direction and 13eV for O8b atoms along the 〈111〉 direction. The average Ed values determined are 32.7, 34.2, 14.2 and 16.1eV for yttrium, titanium, O48f and O8b atoms, respectively.