Computer Simulation on Kink Dynamics and Kink-Pair Nucleation in the Discrete Frenkel-Kontorova Model

Abstract

Dynamical properties of kinks in the discrete Frenkel-Kontorova modelare investigated with the aid of molecular dynamics methodwith special attention to kink propagation, kink-pair nucleationand dislocation propagation under an external force.The activation energies for these three processes obtainedfrom our simulations are compared with thetheoretical results calculated from our method of constraint(s)and the transition state theory. Simulation results arein good agreement with the theoretical ones.