A generalized solid-state nudged elastic band method

D Sheppard and PH Xiao and W Chemelewski and DD Johnson and G Henkelman, JOURNAL OF CHEMICAL PHYSICS, 136, 074103 (2012).

DOI: 10.1063/1.3684549

A generalized solid-state nudged elastic band (G-SSNEB) method is presented for determining reaction pathways of solid-solid transformations involving both atomic and unit-cell degrees of freedom. We combine atomic and cell degrees of freedom into a unified description of the crystal structure so that calculated reaction paths are insensitive to the choice of periodic cell. For the rock-salt to wurtzite transition in CdSe, we demonstrate that the method is robust for mechanisms dominated either by atomic motion or by unit-cell deformation; notably, the lowest-energy transition mechanism found by our G-SSNEB changes with cell size from a concerted transformation of the cell coordinates in small cells to a nucleation event in large cells. The method is efficient and can be applied to systems in which the force and stress tensor are calculated using density functional theory. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.3684549

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