Reaction kinetics of non-localised particle-trap complexes

Alexander V Barashev (1) , Stanislav I Golubov (2, 3) , Yuri Osetsky (3) , Roger E Stoller (4)

1 Engineering
2 Center for Materials Processing
3 Materials Science and Technology Division
4 Materials Science and Technology Division [Oak Ridge]

The classical transition state theory for calculating complex dissociation rates requires separation of time scales. It is shown here that this condition is satisfied for complexes with long-range interaction, such as of an edge dislocation and a cluster of self-interstitial atoms in metallic materials, and, hence, one can apply the equations for first-order reactions with a rescaled mean dissociation time and the cross-section of complex formation. The rescaling coefficient is the Eyring transmission coefficient. A general expression for this coefficient through the first two moments of the distribution function of dissociation times is derived. It is shown that it is equal to unity if the dividing surface between 'bound' and 'free' states is defined as that where the interaction energy is equal to the thermal energy.

Mots clés: Physical Sciences

Alexander V Barashev, Stanislav I Golubov, Yuri Osetsky, Roger E Stoller. Reaction kinetics of non-localised particle-trap complexes. Philosophical Magazine, 2010, 90 (07-08), pp.897-906. ⟨10.1080/14786430903190825⟩. ⟨hal-00581025⟩