Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations
Abstract
An adapted simulation method is used to systematically study grain boundary motion at velocities and driving forces across more than five orders of magnitude. This analysis reveals that grain boundary migration can occur in two modes, depending upon the temperature (T) and applied driving force (P). At low P and T, grain boundary motion is diffusional, exhibiting the kinetics of a thermally activated system controlled by grain boundary self-diffusion. At high P and T, grain boundary migration exhibits the characteristic kinetic scaling behavior of a ballistic process. A rather broad transition range in both P and T lies between the regimes of diffusive and ballistic grain boundary motion, and is charted here in detail. In conclusion, the recognition and delineation of these two distinct modes of grain boundary migration also leads to the suggestion that many prior atomistic simulations might have probed a different kinetic regime of grain boundary motion (ballistic) as compared to that revealed in most experimental studies (diffusional).
- 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:
- 1386853
- Grant/Contract Number:
- SC0001299; FG02-09ER46577
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 84; Journal Issue: 21; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 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. Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations. United States: N. p., 2011.
Web. doi:10.1103/PhysRevB.84.214102.
Deng, Chuang, & Schuh, Christopher A. Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations. United States. https://doi.org/10.1103/PhysRevB.84.214102
Deng, Chuang, and Schuh, Christopher A. Tue .
"Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations". United States. https://doi.org/10.1103/PhysRevB.84.214102. https://www.osti.gov/servlets/purl/1386853.
@article{osti_1386853,
title = {Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations},
author = {Deng, Chuang and Schuh, Christopher A.},
abstractNote = {An adapted simulation method is used to systematically study grain boundary motion at velocities and driving forces across more than five orders of magnitude. This analysis reveals that grain boundary migration can occur in two modes, depending upon the temperature (T) and applied driving force (P). At low P and T, grain boundary motion is diffusional, exhibiting the kinetics of a thermally activated system controlled by grain boundary self-diffusion. At high P and T, grain boundary migration exhibits the characteristic kinetic scaling behavior of a ballistic process. A rather broad transition range in both P and T lies between the regimes of diffusive and ballistic grain boundary motion, and is charted here in detail. In conclusion, the recognition and delineation of these two distinct modes of grain boundary migration also leads to the suggestion that many prior atomistic simulations might have probed a different kinetic regime of grain boundary motion (ballistic) as compared to that revealed in most experimental studies (diffusional).},
doi = {10.1103/PhysRevB.84.214102},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 21,
volume = 84,
place = {United States},
year = {Tue Dec 06 00:00:00 EST 2011},
month = {Tue Dec 06 00:00:00 EST 2011}
}
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Figures / Tables:
FIG. 1: Schematic showing the measurement of grain boundary displacement dj (ti) by the (a) original interface-random-walk method31 and (b) adapted-interface-random-walk method. In (a), each row denotes a series of measurements of position at different times, t , for a given simulated boundary; there are 2$l$ rows corresponding to themore »
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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
Strain-driven grain boundary motion in nanocrystalline materials
journal, October 2008
- Farkas, Diana; Mohanty, Som; Monk, Joshua
- Materials Science and Engineering: A, Vol. 493, Issue 1-2
String-like collective atomic motion in the interfacial dynamics of nanoparticles
journal, January 2010
- Zhang, Hao; Kalvapalle, Pranav; Douglas, Jack F.
- Soft Matter, Vol. 6, Issue 23
Atomistic Simulation of Slow Grain Boundary Motion
journal, January 2011
- Deng, Chuang; Schuh, Christopher A.
- Physical Review Letters, Vol. 106, Issue 4
Measurement of the Instantaneous Velocity of a Brownian Particle
journal, May 2010
- Li, T.; Kheifets, S.; Medellin, D.
- Science, Vol. 328, Issue 5986
Computer simulation of the elastically driven migration of a flat grain boundary
journal, May 2004
- Zhang, H.; Mendelev, M. I.; Srolovitz, D. J.
- Acta Materialia, Vol. 52, Issue 9
Transport and diffusion on crystalline surfaces under external forces
journal, January 2005
- Lindenberg, Katja; Lacasta, A. M.; Sancho, J. M.
- New Journal of Physics, Vol. 7
Computing the mobility of grain boundaries
journal, January 2006
- Janssens, Koenraad G. F.; Olmsted, David; Holm, Elizabeth A.
- Nature Materials, Vol. 5, Issue 2
Sliding wear of nanocrystalline Ni–W: Structural evolution and the apparent breakdown of Archard scaling
journal, July 2010
- Rupert, Timothy J.; Schuh, Christopher A.
- Acta Materialia, Vol. 58, Issue 12
Dynamics of grain boundary motion coupled to shear deformation: An analytical model and its verification by molecular dynamics
journal, August 2008
- Ivanov, V. A.; Mishin, Y.
- Physical Review B, Vol. 78, Issue 6
Ab initio determination of the structure of a grain boundary by simulated quenching
journal, March 1987
- Payne, M. C.; Bristowe, P. D.; Joannopoulos, J. D.
- Physical Review Letters, Vol. 58, Issue 13
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
Coupling grain boundary motion to shear deformation
journal, November 2006
- Cahn, John W.; Mishin, Yuri; Suzuki, Akira
- Acta Materialia, Vol. 54, Issue 19
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
Theoretical and experimental investigations of structures and energies of Σ = 3, [112] tilt grain boundaries in copper
journal, May 1998
- Schmidt, C.; Finnis, M. W.; Ernst, F.
- Philosophical Magazine A, Vol. 77, Issue 5
Experimental Observations of Stress-Driven Grain Boundary Migration
journal, December 2009
- Rupert, T. J.; Gianola, D. S.; Gan, Y.
- Science, Vol. 326, Issue 5960
Molecular dynamics simulation of copper bicrystal response to shear loading
journal, September 2010
- Dmitriev, A. I.; Nikonov, A. Yu.; Psakhie, S. G.
- Technical Physics Letters, Vol. 36, Issue 9
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
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Fluctuations in molecular dynamics simulations
journal, March 2010
- Hoyt, J. J.; Trautt, Z. T.; Upmanyu, M.
- Mathematics and Computers in Simulation, Vol. 80, Issue 7
Why Should we Be Interested in the Atomic Structure of Interfaces?
journal, February 1996
- Balluffi, R. W.; Sutton, A. P.
- Materials Science Forum, Vol. 207-209
Strain-induced grain growth and rotation in nickel nanowires
journal, January 2007
- Monk, Joshua; Farkas, Diana
- Physical Review B, Vol. 75, Issue 4
Atomic mechanisms of grain boundary diffusion: Low versus high temperatures
journal, June 2005
- Suzuki, A.; Mishin, Y.
- Journal of Materials Science, Vol. 40, Issue 12
How Grain Growth Stops: A Mechanism for Grain-Growth Stagnation in Pure Materials
journal, May 2010
- Holm, E. A.; Foiles, S. M.
- Science, Vol. 328, Issue 5982
Grain boundary migration during room temperature deformation of nanocrystalline Ni
journal, October 2006
- Farkas, Diana; Frøseth, Anders; Van Swygenhoven, Helena
- Scripta Materialia, Vol. 55, Issue 8
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
Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985
- Hoover, William G.
- Physical Review A, Vol. 31, Issue 3
On the theory of normal and abnormal grain growth
journal, March 1965
- Hillert, M.
- Acta Metallurgica, Vol. 13, Issue 3
In-Situ Observations of Grain Boundary Migration
journal, March 1996
- Gottstein, Günter; Czubayko, U.; Molodov, Dmitri A.
- Materials Science Forum, Vol. 204-206
Simultaneous grain boundary migration and grain rotation
journal, April 2006
- Upmanyu, M.; Srolovitz, D. J.; Lobkovsky, A. E.
- Acta Materialia, Vol. 54, Issue 7
Grain growth behavior at absolute zero during nanocrystalline metal indentation
journal, September 2006
- Sansoz, F.; Dupont, V.
- Applied Physics Letters, Vol. 89, Issue 11
Threshold diffusion in a tilted washboard potential
journal, December 1999
- Costantini, G.; Marchesoni, F.
- Europhysics Letters (EPL), Vol. 48, Issue 5
Stress-assisted discontinuous grain growth and its effect on the deformation behavior of nanocrystalline aluminum thin films
journal, May 2006
- Gianola, D. S.; Van Petegem, S.; Legros, M.
- Acta Materialia, Vol. 54, Issue 8
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
Stick-slip behavior of grain boundaries studied by accelerated molecular dynamics
journal, June 2007
- Mishin, Y.; Suzuki, A.; Uberuaga, B. P.
- Physical Review B, Vol. 75, Issue 22
Interface Mobility from Interface Random Walk
journal, October 2006
- Trautt, Z. T.; Upmanyu, M.; Karma, A.
- Science, Vol. 314, Issue 5799
A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984
- Nosé, Shuichi
- The Journal of Chemical Physics, Vol. 81, Issue 1
Mobility of ?5 tilt grain boundaries: Inclination dependence
journal, June 2005
- Zhang, H.; Mendelev, M.; Srolovitz, D.
- Scripta Materialia, Vol. 52, Issue 12
Applications of local crystal structure measures in experiment and simulation
journal, February 2006
- Ackland, G. J.; Jones, A. P.
- Physical Review B, Vol. 73, Issue 5
Determination of grain boundary stiffness from molecular dynamics simulation
journal, March 2006
- Zhang, Hao; Du, Danxu; Srolovitz, David J.
- Applied Physics Letters, Vol. 88, Issue 12
Computation of grain boundary stiffness and mobility from boundary fluctuations
journal, July 2006
- Foiles, S.; Hoyt, J.
- Acta Materialia, Vol. 54, Issue 12
Molecular-statics and molecular-dynamics study of diffusion along [001] tilt grain boundaries in Ag
journal, February 1995
- Liu, Chun-Li; Plimpton, S. J.
- Physical Review B, Vol. 51, Issue 7
Works referencing / citing this record:
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
Atomistic understanding of diffusion kinetics in nanocrystals from molecular dynamics simulations
journal, September 2013
- Wang, Yun-Jiang; Gao, Guo-Jie J.; Ogata, Shigenobu
- Physical Review B, Vol. 88, Issue 11
Atomistic modeling of grain boundary motion as a random walk
journal, September 2018
- Chen, Dengke; Kulkarni, Yashashree
- Physical Review Materials, Vol. 2, Issue 9
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