Scale transition using dislocation dynamics and the nudged elastic band method
Abstract
Microstructural features such as precipitates or irradiation-induced defects impede dislocation motion and directly influence macroscopic mechanical properties such as yield point and ductility. In dislocation-defect interactions both atomic scale and long range elastic interactions are involved. Thermally assisted dislocation bypass of obstacles occurs when thermal fluctuations and driving stresses contribute sufficient energy to overcome the energy barrier. The Nudged Elastic Band (NEB) method is typically used in the context of atomistic simulations to quantify the activation barriers for a given reaction. In this work, the NEB method is generalized to coarse-grain continuum representations of evolving microstructure states beyond the discrete particle descriptions of first principles and atomistics. The method we employed enables the calculation of activation energies for a View the MathML source glide dislocation bypassing a [001] self-interstitial atom loop of size in the range of 4-10 nm with a spacing larger than 150nm in α-iron for a range of applied stresses and interaction geometries. This study is complemented by a comparison between atomistic and continuum based prediction of barriers.
- Authors:
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE Office of Nuclear Energy (NE); National Science Foundation (NSF)
- OSTI Identifier:
- 1357112
- Alternate Identifier(s):
- OSTI ID: 1416616
- Report Number(s):
- LA-UR-15-26053
Journal ID: ISSN 0022-5096
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of the Mechanics and Physics of Solids
- Additional Journal Information:
- Journal Volume: 105; Journal Issue: C; Journal ID: ISSN 0022-5096
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Sobie, Cameron, Capolungo, Laurent, McDowell, David L., and Martinez, Enrique. Scale transition using dislocation dynamics and the nudged elastic band method. United States: N. p., 2017.
Web. doi:10.1016/j.jmps.2017.05.004.
Sobie, Cameron, Capolungo, Laurent, McDowell, David L., & Martinez, Enrique. Scale transition using dislocation dynamics and the nudged elastic band method. United States. https://doi.org/10.1016/j.jmps.2017.05.004
Sobie, Cameron, Capolungo, Laurent, McDowell, David L., and Martinez, Enrique. Tue .
"Scale transition using dislocation dynamics and the nudged elastic band method". United States. https://doi.org/10.1016/j.jmps.2017.05.004. https://www.osti.gov/servlets/purl/1357112.
@article{osti_1357112,
title = {Scale transition using dislocation dynamics and the nudged elastic band method},
author = {Sobie, Cameron and Capolungo, Laurent and McDowell, David L. and Martinez, Enrique},
abstractNote = {Microstructural features such as precipitates or irradiation-induced defects impede dislocation motion and directly influence macroscopic mechanical properties such as yield point and ductility. In dislocation-defect interactions both atomic scale and long range elastic interactions are involved. Thermally assisted dislocation bypass of obstacles occurs when thermal fluctuations and driving stresses contribute sufficient energy to overcome the energy barrier. The Nudged Elastic Band (NEB) method is typically used in the context of atomistic simulations to quantify the activation barriers for a given reaction. In this work, the NEB method is generalized to coarse-grain continuum representations of evolving microstructure states beyond the discrete particle descriptions of first principles and atomistics. The method we employed enables the calculation of activation energies for a View the MathML source glide dislocation bypassing a [001] self-interstitial atom loop of size in the range of 4-10 nm with a spacing larger than 150nm in α-iron for a range of applied stresses and interaction geometries. This study is complemented by a comparison between atomistic and continuum based prediction of barriers.},
doi = {10.1016/j.jmps.2017.05.004},
journal = {Journal of the Mechanics and Physics of Solids},
number = C,
volume = 105,
place = {United States},
year = {Tue Aug 01 00:00:00 EDT 2017},
month = {Tue Aug 01 00:00:00 EDT 2017}
}
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Works referencing / citing this record:
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