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The varied atomic arrangements in face-centered cubic (FCC) solid solutions introduce atomic-scale fluctuations to their energy landscapes that influence the operation of dislocation-mediated deformation mechanisms. These effects are particularly pronounced in concentrated systems, which are of considerable interest to the community. Here, we examine the effect of local fluctuations in planar fault energies on the evolution of deformation twinning microstructures in randomly arranged FCC solid solutions. Our approach leverages the kinetic Monte Carlo (kMC) method to provide kinetically weighted predictions for competition between two processes: deformation twin nucleation and deformation twin thickening. The kinetic barriers underpinning each process are drawn from the statistics of planar fault energies, which are locally sampled using molecular statics methods. kMC results show an increase in the fault number densities of solid solutions relative to a homogenized reference, which is found to be driven by the fluctuations in planar fault energies. Based on kMC relations, an effective barrier model is derived to predict the competition between deformation twinning nucleation and thickening processes under a fluctuating planar fault energy landscape. A key result from this model is a measurement of the length-scale over which the influence of local fluctuations in planar fault energies diminish and nucleation/thickening-dominated behaviors converge to bulk predictions. More broadly, the tools developed in this study enable examination of the influence of chemistry and length-scale on the evolution of deformation twinning mechanisms in FCC solid solutions.
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Exploring canyons in glassy energy landscapes using metadynamics
The complex physics of glass-forming systems is controlled by the structure of the low-energy portions of their potential energy landscapes. Here we report that a modified metadynamics algorithm efficiently explores and samples low-energy regions of such high-dimensional landscapes. In the energy landscape for a model foam, our algorithm finds and descends meandering canyons in the landscape, which contain dense clusters of energy minima along their floors. Similar canyon structures in the energy landscapes of two model glass formers—hard sphere fluids and the Kob–Andersen glass—allow us to reach high densities and low energies, respectively. In the hard sphere system, fluid configurations are found to form continuous regions that cover the canyon floors up to densities well above the jamming transition. For the Kob–Andersen glass former, our technique samples low-energy states with modest computational effort, with the lowest energies found approaching the predicted Kauzmann limit.
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- Award ID(s):
- 1720530
- PAR ID:
- 10414861
- Date Published:
- Journal Name:
- Proceedings of the National Academy of Sciences
- Volume:
- 119
- Issue:
- 43
- ISSN:
- 0027-8424
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
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Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1073/pnas.2210535119
