Exploring grain boundary energy landscapes with the activation-relaxation technique

doi:10.1016/j.scriptamat.2013.02.038

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:

Alexander, Kathleen C. ^[1]; Schuh, Christopher A. ^[1]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science and Engineering

Publication Date:: 2013-02-26

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

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

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:: 36 MATERIALS SCIENCE; 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.

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                    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.

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                    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.

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@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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DOI: 10.1016/j.scriptamat.2013.02.038

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Cited by: 6 works

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Works referencing / citing this record:

Towards the reliable calculation of residence time for off-lattice kinetic Monte Carlo simulations
journal, August 2016

Alexander, Kathleen C.; Schuh, Christopher A.
Modelling and Simulation in Materials Science and Engineering, Vol. 24, Issue 6
DOI: 10.1088/0965-0393/24/6/065014

An off-lattice kinetic Monte Carlo investigation of the kinetic properties of the ∑5(210) grain boundary in copper
journal, July 2019

Alexander, K. C.; Schuh, C. A.
Modelling and Simulation in Materials Science and Engineering, Vol. 27, Issue 7
DOI: 10.1088/1361-651x/ab3184

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

Abstract

Citation Formats

Towards the reliable calculation of residence time for off-lattice kinetic Monte Carlo simulations journal, August 2016

An off-lattice kinetic Monte Carlo investigation of the kinetic properties of the ∑5(210) grain boundary in copper journal, July 2019

Towards the reliable calculation of residence time for off-lattice kinetic Monte Carlo simulations
journal, August 2016

An off-lattice kinetic Monte Carlo investigation of the kinetic properties of the ∑5(210) grain boundary in copper
journal, July 2019