|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Thermodynamics and Kinetics
||A Simple Local Expression for the Prefactor in Transition State Theory
||Sara Kadkhodaei, Axel van de Walle
|On-Site Speaker (Planned)
We present a simple and accurate computational technique that avoids calculating the full phonon density of state (DOS) for prefactor calculation in transition state theory. The atoms in the system are partitioned into an “active region”, where the kinetic process takes place, and an “environment” surrounding the active region. It is shown that the prefactor can be obtained by a partial phonon DOS calculation of the active region with a simple correction term accounting for the environment, under reasonable assumptions regarding atomic interaction. The size of the active region is investigated for different systems, as well as the reduction in computational costs when compared to full phonon DOS calculation.
||Planned: Supplemental Proceedings volume