title: A generalized solid-state nudged elastic band method.
abstract: 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.
authors.affiliation: Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, Texas 78712-0165, USA.
authors.forename: Daniel
authors.initials: D
authors.lastname: Sheppard
authors.forename: Penghao
authors.initials: P
authors.lastname: Xiao
authors.forename: William
authors.initials: W
authors.lastname: Chemelewski
authors.forename: Duane D
authors.initials: DD
authors.lastname: Johnson
authors.forename: Graeme
authors.initials: G
authors.lastname: Henkelman