Fast diffusion mechanism of silicon tri-interstitial defects | |
Article | |
关键词: ACCELERATED DYNAMICS; POINT-DEFECTS; ENERGY; GOLD; PSEUDOPOTENTIALS; MODEL; SI; | |
DOI : 10.1103/PhysRevB.72.241306 | |
来源: SCIE |
【 摘 要 】
Molecular dynamics combined with the nudged elastic band method reveals the microscopic self-diffusion process of compact silicon tri-interstitials. Tight-binding molecular dynamics paired with ab initio density functional calculations speed the identification of diffusion mechanisms. The diffusion pathway can be visualized as a five defect-atom object both translating and rotating in a screwlike motion along < 111 > directions. The density functional theory yields a diffusion constant of 4x10(-5) exp(-0.49 eV/k(B)T) cm(2)/s. The low diffusion barrier of the compact tri-interstitial may be important in the growth of ion-implantation-induced extended interstitial defects.
【 授权许可】
Free