Atomistic Simulation of Slow Grain Boundary Motion
Abstract
Existing atomistic simulation techniques to study grain boundary motion are usually limited to either high velocities or temperatures and are difficult to compare to realistic experimental conditions. Here we introduce an adapted simulation method that can access boundary velocities in the experimental range and extract mobilities in the zero driving force limit at temperatures as low as ~0.2Tm (Tm is the melting point). In conclusion, the method reveals three mechanistic regimes of boundary mobility at zero net velocity depending on the system temperature.
- Authors:
-
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1386867
- Alternate Identifier(s):
- OSTI ID: 1101434
- Grant/Contract Number:
- SC0001299; FG02-09ER46577
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 106; Journal Issue: 4; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; solar (photovoltaic); solar (thermal); solid state lighting; phonons; thermal conductivity; thermoelectric; defects; mechanical behavior; charge transport; spin dynamics; materials and chemistry by design; optics; synthesis (novel materials); synthesis (self-assembly); synthesis (scalable processing)
Citation Formats
Deng, Chuang, and Schuh, Christopher A. Atomistic Simulation of Slow Grain Boundary Motion. United States: N. p., 2011.
Web. doi:10.1103/PhysRevLett.106.045503.
Deng, Chuang, & Schuh, Christopher A. Atomistic Simulation of Slow Grain Boundary Motion. United States. https://doi.org/10.1103/PhysRevLett.106.045503
Deng, Chuang, and Schuh, Christopher A. Tue .
"Atomistic Simulation of Slow Grain Boundary Motion". United States. https://doi.org/10.1103/PhysRevLett.106.045503. https://www.osti.gov/servlets/purl/1386867.
@article{osti_1386867,
title = {Atomistic Simulation of Slow Grain Boundary Motion},
author = {Deng, Chuang and Schuh, Christopher A.},
abstractNote = {Existing atomistic simulation techniques to study grain boundary motion are usually limited to either high velocities or temperatures and are difficult to compare to realistic experimental conditions. Here we introduce an adapted simulation method that can access boundary velocities in the experimental range and extract mobilities in the zero driving force limit at temperatures as low as ~0.2Tm (Tm is the melting point). In conclusion, the method reveals three mechanistic regimes of boundary mobility at zero net velocity depending on the system temperature.},
doi = {10.1103/PhysRevLett.106.045503},
journal = {Physical Review Letters},
number = 4,
volume = 106,
place = {United States},
year = {Tue Jan 25 00:00:00 EST 2011},
month = {Tue Jan 25 00:00:00 EST 2011}
}
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Figures / Tables:
Fig. 1: (color online). (a) Schematic and atomistic configuration of the computational cell for an A1 Σ7 GB at 750 K, with atoms colored according to local crystal structure. The simulation cell dimensions {Lx, Ly, Lz} are {15.8, 1.4, 18.3} nm. (b) Schematic showing the definition of GB displacement $\overline{d}$(i)more »
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Works referenced in this record:
Survey of computed grain boundary properties in face-centered cubic metals—II: Grain boundary mobility
journal, August 2009
- Olmsted, David L.; Holm, Elizabeth A.; Foiles, Stephen M.
- Acta Materialia, Vol. 57, Issue 13
Grain boundaries exhibit the dynamics of glass-forming liquids
journal, April 2009
- Zhang, H.; Srolovitz, D. J.; Douglas, J. F.
- Proceedings of the National Academy of Sciences, Vol. 106, Issue 19
Relation between grain growth and grain-boundary diffusion in a pure material by molecular dynamics simulations
journal, September 2006
- Yamakov, V.; Moldovan, D.; Rastogi, K.
- Acta Materialia, Vol. 54, Issue 15
Interatomic potentials for monoatomic metals from experimental data and ab initio calculations
journal, February 1999
- Mishin, Y.; Farkas, D.; Mehl, M. J.
- Physical Review B, Vol. 59, Issue 5
Computing the mobility of grain boundaries
journal, January 2006
- Janssens, Koenraad G. F.; Olmsted, David; Holm, Elizabeth A.
- Nature Materials, Vol. 5, Issue 2
Collective Effects in Grain Boundary Migration
journal, May 2002
- Merkle, K. L.; Thompson, L. J.; Phillipp, Fritz
- Physical Review Letters, Vol. 88, Issue 22
Grain boundary interface roughening transition and its effect on grain boundary mobility for non-faceting boundaries
journal, December 2007
- Olmsted, David L.; Foiles, Stephen M.; Holm, Elizabeth A.
- Scripta Materialia, Vol. 57, Issue 12
First Principles Simulation of Grain Boundary Sliding
journal, February 1996
- Molteni, C.; Francis, G. P.; Payne, M. C.
- Physical Review Letters, Vol. 76, Issue 8
Atomic simulation of grain-boundary sliding and migration in copper
journal, December 2001
- Ballo, P.; Slugeň, V.
- Physical Review B, Vol. 65, Issue 1
Electromigration measuring techniques for grain boundary diffusion activation energy in aluminum
journal, December 1981
- Schreiber, H. -U.; Grabe, B.
- Solid-State Electronics, Vol. 24, Issue 12
Curvature driven grain boundary migration in aluminum: molecular dynamics simulations
journal, January 2005
- Zhang, H.; Upmanyu, M.; Srolovitz, D. J.
- Acta Materialia, Vol. 53, Issue 1
Interface Mobility from Interface Random Walk
journal, October 2006
- Trautt, Z. T.; Upmanyu, M.; Karma, A.
- Science, Vol. 314, Issue 5799
Simple N -body potentials for the noble metals and nickel
journal, December 1987
- Ackland, G. J.; Tichy, G.; Vitek, V.
- Philosophical Magazine A, Vol. 56, Issue 6
Effect of Fe Segregation on the Migration of a Non-Symmetric Σ5 Tilt Grain Boundary in Al
journal, January 2005
- Mendelev, M. I.; Srolovitz, D. J.; Ackland, G. J.
- Journal of Materials Research, Vol. 20, Issue 1
On the Relationship between Grain-Boundary Migration and Grain-Boundary Diffusion by Molecular-Dynamics Simulation
journal, November 1998
- Schönfelder, B.; Keblinski, P.; Wolf, D.
- Materials Science Forum, Vol. 294-296
Characterization of atomic motion governing grain boundary migration
journal, September 2006
- Zhang, Hao; Srolovitz, David J.; Douglas, Jack F.
- Physical Review B, Vol. 74, Issue 11
Molecular-dynamics studies of grain-boundary diffusion. II. Vacancy migration, diffusion mechanism, and kinetics
journal, May 1984
- Kwok, Thomas; Ho, Paul S.; Yip, Sidney
- Physical Review B, Vol. 29, Issue 10
Effect of solute and orientation on the mobility of near-coincidence tilt boundaries in high-purity aluminum
journal, October 1975
- Demianczuk, D. W.; Aust, K. T.
- Acta Metallurgica, Vol. 23, Issue 10
Computation of grain boundary stiffness and mobility from boundary fluctuations
journal, July 2006
- Foiles, S.; Hoyt, J.
- Acta Materialia, Vol. 54, Issue 12
Molecular-dynamics studies of grain-boundary diffusion. I. Structural properties and mobility of point defects
journal, May 1984
- Kwok, Thomas; Ho, Paul S.; Yip, Sidney
- Physical Review B, Vol. 29, Issue 10
Theory of Grain Boundary Motion
journal, July 1951
- Smoluchowski, R.
- Physical Review, Vol. 83, Issue 1
Works referencing / citing this record:
Similarities of the Collective Interfacial Dynamics of Grain Boundaries and Nanoparticles to Glass-Forming Liquids
book, April 2013
- Zhang, Hao; Douglas, Jack F.
- Liquid Polymorphism, Volume 152
Trends in Grain Boundary Mobility: Survey of Motion Mechanisms
journal, November 2013
- Homer, Eric R.; Holm, Elizabeth A.; Foiles, Stephen M.
- JOM, Vol. 66, Issue 1
Effect of pinning particles on grain boundary motion from interface random walk
journal, October 2017
- Chen, Dengke; Ghoneim, Tarek; Kulkarni, Yashashree
- Applied Physics Letters, Vol. 111, Issue 16
Confined glassy dynamics at grain boundaries in colloidal crystals
journal, June 2011
- Nagamanasa, K. H.; Gokhale, S.; Ganapathy, R.
- Proceedings of the National Academy of Sciences, Vol. 108, Issue 28
Autonomous basin climbing method with sampling of multiple transition pathways: application to anisotropic diffusion of point defects in hcp Zr
journal, August 2014
- Fan, Yue; Yip, Sidney; Yildiz, Bilge
- Journal of Physics: Condensed Matter, Vol. 26, Issue 36
Atomistic modeling of grain boundary motion as a random walk
journal, September 2018
- Chen, Dengke; Kulkarni, Yashashree
- Physical Review Materials, Vol. 2, Issue 9
Figures / Tables found in this record:
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