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】

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