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Title: Exploring grain boundary energy landscapes with the activation-relaxation technique

Abstract

To develop a structure–kinetic property mapping for grain boundaries requires an understanding of their energy landscapes, i.e. the energy basins and nearby saddle points separating adjacent structures. We implement here the activation-relaxation technique to obtain a first view of grain boundary energy landscapes for the Σ5 (1 3 0), Σ5 (2 1 0) and Σ3 (1 1 1) grain boundaries in copper. The energy landscapes of these boundaries are very different, which supports a focus on energy landscapes, rather than absolute boundary energy, to understand boundary properties.

Authors:
 [1];  [1]
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1386992
Grant/Contract Number:  
SC0001299; SC0008926
Resource Type:
Accepted Manuscript
Journal Name:
Scripta Materialia
Additional Journal Information:
Journal Volume: 68; Journal Issue: 12; Journal ID: ISSN 1359-6462
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
grain boundary energy; grain boundary migration; grain boundary sliding; energy landscape; simulation

Citation Formats

Alexander, Kathleen C., and Schuh, Christopher A. Exploring grain boundary energy landscapes with the activation-relaxation technique. United States: N. p., 2013. Web. doi:10.1016/j.scriptamat.2013.02.038.
Alexander, Kathleen C., & Schuh, Christopher A. Exploring grain boundary energy landscapes with the activation-relaxation technique. United States. doi:10.1016/j.scriptamat.2013.02.038.
Alexander, Kathleen C., and Schuh, Christopher A. Tue . "Exploring grain boundary energy landscapes with the activation-relaxation technique". United States. doi:10.1016/j.scriptamat.2013.02.038. https://www.osti.gov/servlets/purl/1386992.
@article{osti_1386992,
title = {Exploring grain boundary energy landscapes with the activation-relaxation technique},
author = {Alexander, Kathleen C. and Schuh, Christopher A.},
abstractNote = {To develop a structure–kinetic property mapping for grain boundaries requires an understanding of their energy landscapes, i.e. the energy basins and nearby saddle points separating adjacent structures. We implement here the activation-relaxation technique to obtain a first view of grain boundary energy landscapes for the Σ5 (1 3 0), Σ5 (2 1 0) and Σ3 (1 1 1) grain boundaries in copper. The energy landscapes of these boundaries are very different, which supports a focus on energy landscapes, rather than absolute boundary energy, to understand boundary properties.},
doi = {10.1016/j.scriptamat.2013.02.038},
journal = {Scripta Materialia},
number = 12,
volume = 68,
place = {United States},
year = {2013},
month = {2}
}

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