Ab initio molecular dynamics simulation of low energy radiation responses of α-Al2O3

@inproceedings{Yuan2017AbIM,
  title={Ab initio molecular dynamics simulation of low energy radiation responses of α-Al2O3},
  author={Yang G. Yuan and M. Jiang and Fengyan Zhao and Hua Chen and Hong-li Gao and Haiyan Xiao and Xia Xiang and Xiaotao Zu},
  booktitle={Scientific Reports},
  year={2017}
}
In this study, an ab initio molecular dynamics method is employed to investigate the response behavior of α-Al2O3 to low energy irradiation. Different from the previous experiments, our calculations reveal that the displacements of oxygen dominate under electron irradiation and the created defects are mainly oxygen vacancy and interstitial. The experimental… CONTINUE READING