Journal article
Quantifying grain boundary damage tolerance with atomistic simulations
Modelling and simulation in materials science and engineering, v 24(7), p75011
Oct 2016
Abstract
Grain boundaries play a pivotal role in defect evolution and accommodation within materials. Irradiated metals have been observed to form defect denuded zones in the vicinity of grain boundaries. This is especially apparent in nanocrystalline metals, which have an increased grain boundary concentration, as compared to their polycrystalline counterparts. Importantly, the effect of individual grain boundaries on microstructural damage tolerance is related to the character or structural state of the grain boundary. In this work, the damage accommodation behavior of a variety of copper grain boundaries is studied using atomistic simulations. Damage accumulation behavior is found to reach a saturation point where both the free volume and energy of a grain boundary fluctuate within an elliptical manifold, which varies in size for different boundary characters. Analysis of the grain boundaries shows that extrinsic damage accommodation occurs due to localized atomic shuffling accompanied by free volume rearrangement within the boundary. Continuous damage accumulation leads to altered atomic structural states that oscillate around a mean non-equilibrium state, that is energetically metastable. Our results suggest that variation of grain boundary behavior, both from equilibrium and under saturation, is directly related to grain boundary equilibrium energy and some boundaries have a greater propensity to continually accommodate damage, as compared to others.
Metrics
Details
- Title
- Quantifying grain boundary damage tolerance with atomistic simulations
- Creators
- Daniel Foley - Drexel University Department of Materials Science and Engineering, Philadelphia, PA, USAGarritt J Tucker - Drexel University Department of Materials Science and Engineering, Philadelphia, PA, USA
- Publication Details
- Modelling and simulation in materials science and engineering, v 24(7), p75011
- Publisher
- IOP Publishing
- Number of pages
- 18
- Grant note
- DMR-1410970 / National Science Foundation (http://dx.doi.org/10.13039/100000001)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000385682800006
- Scopus ID
- 2-s2.0-84991773794
- Other Identifier
- 991019174891004721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Materials Science, Multidisciplinary
- Physics, Applied