Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations

Deng, Chuang; Schuh, Christopher A.

doi:10.1103/PhysRevB.84.214102

Title: Diffusive-to-ballistic transition in grain boundary motion studied by atomistic simulations

Journal Article · Tue Dec 06 00:00:00 EST 2011 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.84.214102· OSTI ID:1386853

Deng, Chuang ^[1]; Schuh, Christopher A. ^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

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).

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Research Organization:: 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 Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001299; FG02-09ER46577

OSTI ID:: 1386853

Journal Information:: Physical Review. B, Condensed Matter and Materials Physics, Vol. 84, Issue 21; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; ISSN 1098-0121

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 39 works

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Atomistic understanding of diffusion kinetics in nanocrystals from molecular dynamics simulations Wang, Yun-Jiang; Gao, Guo-Jie J.; Ogata, Shigenobu Physical Review B, Vol. 88, Issue 11 https://doi.org/10.1103/physrevb.88.115413	journal	September 2013
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