Atomistic Simulations of Screw Dislocations in Copper Conference Paper uri icon


  • Abstract Properties of screw dislocations in copper have been simulated using molecular dynamics. The calculations are done using the Parinello-Ray-Rahman isothermal constant stress method and a potential based on the second moment approximation (SMA). The core structure of the dislocation and its partials as a function of external shear stress and temperature are described. Dislocation motion under stress is simulated and the dynamics of the dislocation motion are investigated. The dislocation reaches a stress dependent asymptotic velocity. The dependence of this dislocation velocity on stress and temperature has been studied. The high stress asymptotic behaviour of the dislocation velocity is obtained and the threshold stresses required for the activation of dynamic processes are estimated. Qualitative and quantitative characteristics of the dislocation structure and its …

publication date

  • March 1, 2001