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Methods for calculating rare event dynamics and pathways of solid-solid phase transitions

Date: 06.05.2013
Time: 04:10 p.m.
Place: ICAMS² 2013, International Colloquium on Advanced Materials Simulation, Bochum, Germany

Graeme Henkelman, Department of Chemistry and Biochemistry, The University of Texas at Austin, Austin, USA

Two methods for calculating the kinetics of phase boundaries and transitions in solids will be discussed. In the adaptive kinetic Monte Carlo algorithm, the state-to-state evolution of the material is calculated by finding and tabulating the possible rare events available to the system in each state visited. Then, a stochastic algorithm is used to follow the time evolution of the system on the time scale of the rare events. In the second method, called the generalized solid-state nudged elastic band, minimum energy pathways are determined for solid-solid phase transitions. The algorithm treats the motion of atoms and cell degrees of freedom on equal footing so that both atom-dominated and cell-dominated mechanisms can be described in a way that is not dependent upon the choice of unit cell. Applications including the A15-BCC transition in Mo will be presented.

Supporting information:

abstract_henkelman.pdf
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