Determination of the of Rate Cross Slip of Screw Dislocations

The rate for cross slip of screw dislocations during annihilation of screw dipoles in copper is determined by molecular dynamics simulations. The temperature dependence of the rate is seen to obey an Arrhenius behavior in the investigated temperature range: 225–375 K. The activation energy and the effective attempt frequency can therefore be extracted from the simulations. The transition state energy for the annihilation process is calculated by identifying the transition state using the nudged elastic band path technique. The two activation energies agree very well, indicating that transition state theory is applicable for this type of process.