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Title: 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:
 [1];  [1]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC), Washington, D.C. (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) (SC-22)
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. doi:10.1103/PhysRevLett.106.045503.
Deng, Chuang, and Schuh, Christopher A. Tue . "Atomistic Simulation of Slow Grain Boundary Motion". United States. doi: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 = {2011},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 27 works
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Figures / Tables:

Fig. 1 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 » during time interval i $\cdot$ Δt relative to an arbitrary position $\overline{h}$ (k) at t = tk.« less

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.