Solid state kinetic processes with distribution of reactivity

Abstract

A concept of the distribution of the local reactivity is combined with a topochemical distribution of the activity in a solid particle by using the local potential energy, EL. The EL of the constituent atoms was calculated from the summation of the pair potential. The distribution of the activity was then linked to the kinetic process by repeating the deletion of the atoms with highest EL and then recalculating EL. The apparent variation of the exponent, n, of the Johnson–Mehl–Avrami (JMA) equation is possibly explained by the distribution of EL, and hence the distribution of the local rate constant. Refinement for the better fitting of the calculated JMA equation from the atomic model and the conceptual distribution of the rate constant may be achieved by accounting for the time-dependent change in the distribution of the rate constant.