A generalized solid-state nudged elastic band method
The University of Texas at Austin · University of Illinois Urbana-Champaign · +2 more institutions
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…
Citation impact
- FWCI
- 46.86
- Percentile
- 100%
- References
- 16
Authors
5- DSDaniel SheppardCorresponding
The University of Texas at Austin
- PXPenghao Xiao
The University of Texas at Austin
- WDWilliam D. Chemelewski
University of Illinois Urbana-Champaign, The University of Texas at Austin
- DDD. D. Johnson
University of Illinois Urbana-Champaign, Iowa State University, Ames National Laboratory
- GHGraeme Henkelman
The University of Texas at Austin
Topics & keywords
- State (computer science)
- Solid-state
- Materials science
- Computer science
- Physics
- Algorithm
- Engineering physics
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