Acta Physica Sinica
Molecular dynamics (MD) simulation is performed to study the vacancy-interstitial annihilation in crystalline silicon. We choose the Stillinger-Weber potential, which is commonly used for silicon, to describe the interaction between atoms. The system is relaxed under 300K and 1400K respectively. We have found that < 111 > is the preferred recombination direction and propose the presence of an energy barrier in the < 110 > direction. From the calculated value of energy barrier along < 110 > we give a reasonable explanation for the difference between Tang's and Zawadzki's data.
关键词:
molecular dynamics;vacancy and interstitial;diffusion;point-defects;diffusion;mechanisms
