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Title: Nudged elastic band method for solid-solid transition under finite deformation

Abstract

Solid-state nudged elastic band (SSNEB) methods can be used for finding solid-solid transition paths when solids are subjected to external stress fields. However, previous SSNEB methods may lead to inaccurate barriers and deviated reaction paths for transitions under stress and finite deformation due to an inaccurate evaluation of the external work contributions in enthalpies. In this paper, a finite deformation nudged elastic band (FD-NEB) method is formulated for finding transition paths of solids under finite deformation. Applications of FD-NEB to a phase transition of silicon from the diamond phase to the β-tin phase under uniaxial compression are presented. Here, the results are compared with those from the generalized solid-state nudged elastic band method.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [1]
  1. The Univ. of Texas at San Antonio, San Antonio, TX (United States)
  2. Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1568024
Alternate Identifier(s):
OSTI ID: 1547139
Report Number(s):
LLNL-JRNL-777491
Journal ID: ISSN 0021-9606; 970951
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 151; Journal Issue: 5; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Ghasemi, Arman, Xiao, Penghao, and Gao, Wei. Nudged elastic band method for solid-solid transition under finite deformation. United States: N. p., 2019. Web. doi:10.1063/1.5113716.
Ghasemi, Arman, Xiao, Penghao, & Gao, Wei. Nudged elastic band method for solid-solid transition under finite deformation. United States. doi:10.1063/1.5113716.
Ghasemi, Arman, Xiao, Penghao, and Gao, Wei. Tue . "Nudged elastic band method for solid-solid transition under finite deformation". United States. doi:10.1063/1.5113716.
@article{osti_1568024,
title = {Nudged elastic band method for solid-solid transition under finite deformation},
author = {Ghasemi, Arman and Xiao, Penghao and Gao, Wei},
abstractNote = {Solid-state nudged elastic band (SSNEB) methods can be used for finding solid-solid transition paths when solids are subjected to external stress fields. However, previous SSNEB methods may lead to inaccurate barriers and deviated reaction paths for transitions under stress and finite deformation due to an inaccurate evaluation of the external work contributions in enthalpies. In this paper, a finite deformation nudged elastic band (FD-NEB) method is formulated for finding transition paths of solids under finite deformation. Applications of FD-NEB to a phase transition of silicon from the diamond phase to the β-tin phase under uniaxial compression are presented. Here, the results are compared with those from the generalized solid-state nudged elastic band method.},
doi = {10.1063/1.5113716},
journal = {Journal of Chemical Physics},
number = 5,
volume = 151,
place = {United States},
year = {2019},
month = {8}
}

Journal Article:
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Works referenced in this record:

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672