A generalized solid-state nudged elastic band method

作者：Daniel Sheppard, Penghao Xiao, William D. Chemelewski, D. D. Johnson, Graeme Henkelman · 发表于：The Journal of Chemical Physics · 年份：2012 · DOI：10.1063/1.3684549 · 被引用次数：1186 · 研究领域：Numerical methods in engineering、Electromagnetic Scattering and Analysis、Fluid Dynamics Simulations and Interactions

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.