DOI: 10.1126/science.1131988. Interface Mobility from Interface Random Walk

Interface Mobility from Interface Random Walk

10.1126/science.1131988

Crossref journal-article

American Association for the Advancement of Science (AAAS)

Science (221)

Abstract

Computational studies aimed at extracting interface mobilities require driving forces orders of magnitude higher than those occurring experimentally. We present a computational methodology that extracts the absolute interface mobility in the zero driving force limit by monitoring the one-dimensional random walk of the mean interface position along the interface normal. The method exploits a fluctuation-dissipation relation similar to the Stokes-Einstein relation, which relates the diffusion coefficient of this Brownian-like random walk to the interface mobility. Atomic-scale simulations of grain boundaries in model crystalline systems validate the theoretical predictions and highlight the profound effect of impurities. The generality of this technique, combined with its inherent spatiotemporal efficiency, should allow computational studies to effectively complement experiments in understanding interface kinetics in diverse material systems.

Bibliography

Trautt, Z. T., Upmanyu, M., & Karma, A. (2006). Interface Mobility from Interface Random Walk. Science, 314(5799), 632â635.

Authors 3

Zachary T. Trautt (first)
Moneesh Upmanyu (additional)
Alain Karma (additional)

References 42 Referenced 117

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J. W. Cahn, A. Novick-Cohen, Acta Mater.48, 3425 (2000). (10.1016/S1359-6454(00)00144-0) / Acta Mater. (2000)
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This high degree of sensitivity to the interaction potential is also observed in Ni (rows 19 and 20) where the zero driving force mobility extracted from equilibrium fluctuations for an EAM-Ni 〈111 〉 38.2° asymmetric tilt grain boundary is an order of magnitude higher than the LJ-Ni value.
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The study was partially funded by U.S. Department of Energy (DOE)–sponsored Computational Materials Science Network (CMSN) on “Fundamentals of Dirty Interfaces: From Atoms to Alloy Microstructures.” M.U. also acknowledges support from Structural Metallics Program Office of Naval Research U.S. Department of Defense (DOD) Award N00014-06-1-0207 titled “Particle Strengthened Interfaces ” and Alcoa Technical Center. A.K. was also supported by DOE grant DE-FG02-92ER45471. This research used resources of the Naval Oceanographic Office Major Shared Resource Center supported by the U.S. DOD and the National Energy Research Scientific Computing Center which is supported by the Office of Science of the U.S. DOE under Contract DE-AC02-05CH11231.

Dates

Type	When
Created	18 years, 10 months ago (Oct. 26, 2006, 5:11 p.m.)
Deposited	1 year, 7 months ago (Jan. 10, 2024, 4:58 a.m.)
Indexed	3 weeks ago (Aug. 6, 2025, 10 a.m.)
Issued	18 years, 10 months ago (Oct. 27, 2006)
Published	18 years, 10 months ago (Oct. 27, 2006)
Published Print	18 years, 10 months ago (Oct. 27, 2006)

Funders 0

None

BibTeX

@article{Trautt_2006, title={Interface Mobility from Interface Random Walk}, volume={314}, ISSN={1095-9203}, url={http://dx.doi.org/10.1126/science.1131988}, DOI={10.1126/science.1131988}, number={5799}, journal={Science}, publisher={American Association for the Advancement of Science (AAAS)}, author={Trautt, Zachary T. and Upmanyu, Moneesh and Karma, Alain}, year={2006}, month=oct, pages={632–635} }

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