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.
Skip Nav Destination
,
,
,
,
Article navigation
21 February 2012
Research Article|
February 16 2012
A generalized solid-state nudged elastic band method
Daniel Sheppard;
Daniel Sheppard
a)
1Department of Chemistry and Biochemistry,
University of Texas at Austin
, Austin, Texas 78712-0165, USA
Search for other works by this author on:
Penghao Xiao;
Penghao Xiao
1Department of Chemistry and Biochemistry,
University of Texas at Austin
, Austin, Texas 78712-0165, USA
Search for other works by this author on:
William Chemelewski;
William Chemelewski
1Department of Chemistry and Biochemistry,
University of Texas at Austin
, Austin, Texas 78712-0165, USA
2Department of Materials Science and Engineering,
University of Illinois
, Urbana, Illinois 61801, USA
Search for other works by this author on:
Duane D. Johnson;
Duane D. Johnson
b)
2Department of Materials Science and Engineering,
University of Illinois
, Urbana, Illinois 61801, USA
3Ames Laboratory,
U.S. Department of Energy
, TASF 111, Ames, Iowa 50011-3020, USA
4Department of Materials Science and Engineering,
Iowa State University
, Ames, Iowa 50011-2300, USA
Search for other works by this author on:
Graeme Henkelman
Graeme Henkelman
c)
1Department of Chemistry and Biochemistry,
University of Texas at Austin
, Austin, Texas 78712-0165, USA
Search for other works by this author on:
Daniel Sheppard
1,a)
Penghao Xiao
1
William Chemelewski
1,2
Duane D. Johnson
2,3,4,b)
Graeme Henkelman
1,c)
1Department of Chemistry and Biochemistry,
University of Texas at Austin
, Austin, Texas 78712-0165, USA
2Department of Materials Science and Engineering,
University of Illinois
, Urbana, Illinois 61801, USA
3Ames Laboratory,
U.S. Department of Energy
, TASF 111, Ames, Iowa 50011-3020, USA
4Department of Materials Science and Engineering,
Iowa State University
, Ames, Iowa 50011-2300, USA
a)
Present address: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.
b)
Electronic mail: [email protected].
c)
Electronic mail: [email protected].
J. Chem. Phys. 136, 074103 (2012)
Article history
Received:
December 14 2011
Accepted:
January 24 2012
Citation
Daniel Sheppard, Penghao Xiao, William Chemelewski, Duane D. Johnson, Graeme Henkelman; A generalized solid-state nudged elastic band method. J. Chem. Phys. 21 February 2012; 136 (7): 074103. https://doi.org/10.1063/1.3684549
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Related Content
Nudged elastic band method for solid-solid transition under finite deformation
J. Chem. Phys. (August 2019)
Solid-state dimer method for calculating solid-solid phase transitions
J. Chem. Phys. (May 2014)
Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure
J. Chem. Phys. (August 2015)
Communication: From graphite to diamond: Reaction pathways of the phase transition
J. Chem. Phys. (September 2012)