ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


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.

DOI: 10.1063/1.4873437
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