The rate of cross-slip of screw dislocations during the annihilation of screw dipoles was determined by means of molecular dynamics simulations. The temperature dependence of the rate was found to obey an Arrhenius behavior at 225 to 375K, and the activation energy and effective attempt frequency could therefore be deduced from the simulations. The transition-state energy for annihilation was calculated by identifying the transition state using the nudged elastic band path technique. The 2 activation energies agreed very closely; thus indicating that transition-state theory was applicable to this type of process.

Determination of the Rate of Cross Slip of Screw Dislocations. T.Vegge, T.Rasmussen, T.Leffers, O.B.Pedersen, K.W.Jacobsen: Physical Review Letters, 2000, 85[18], 3866-9