Atomistic Modelling and Simulation (AMS)
Solid-state dimer method for calculating solid-solid phase transitions
P. Xiao, D. Sheppard, J. Rogal, G. Henkelman.
The Journal of Chemical Physics, 140, 174104, (2014)
The dimer method is a minimum mode following algorithm for finding saddle points on a potential energy surface of atomic systems. Here, the dimer method is extended to include the cell degrees of freedom for periodic solid-state systems. Using this method, reaction pathways of solid-solid phase transitions can be determined without having to specify the final state structure or reaction mechanism. Example calculations include concerted phase transitions between CdSe polymorphs and a nucleation and growth mechanism for the A15 to BCC transition in Mo.