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Title: Scale transition using dislocation dynamics and the nudged elastic band method

Journal Article · · Journal of the Mechanics and Physics of Solids
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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.

Research Organization:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
USDOE Office of Nuclear Energy (NE); National Science Foundation (NSF)
Grant/Contract Number:
AC52-06NA25396
OSTI ID:
1357112
Alternate ID(s):
OSTI ID: 1416616
Report Number(s):
LA-UR-15-26053
Journal Information:
Journal of the Mechanics and Physics of Solids, Vol. 105, Issue C; ISSN 0022-5096
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 19 works
Citation information provided by
Web of Science

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  • JÓNsson, Hannes; Mills, Greg; Jacobsen, Karsten W.
  • Proceedings of the International School of Physics, Classical and Quantum Dynamics in Condensed Phase Simulations https://doi.org/10.1142/9789812839664_0016
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Cited By (1)

Hierarchical top-down bottom-up calibration with consideration for uncertainty and inter-scale discrepancy of Peierls stress of bcc Fe journal June 2019

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