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:
-
- The Univ. of Texas at San Antonio, San Antonio, TX (United States)
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (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; TRN: US2001247
- 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. https://doi.org/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. https://doi.org/10.1063/1.5113716. https://www.osti.gov/servlets/purl/1568024.
@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 = {Tue Aug 06 00:00:00 EDT 2019},
month = {Tue Aug 06 00:00:00 EDT 2019}
}
Web of Science
Figures / Tables:
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