Automated extraction of interfacial dislocations and disconnections from atomistic data

Deka, Nipal; Stukowski, Alexander; Sills, Ryan B.

doi:10.1016/j.actamat.2023.119096

This content will become publicly available on Fri Jun 21 00:00:00 EDT 2024

Title: Automated extraction of interfacial dislocations and disconnections from atomistic data

Abstract

Here we introduce Interfacial Line Defect Analysis (ILDA), a method for identifying and extracting interfacial dislocations and disconnections with little-to-no input from the user on the nature of the interface. By simply providing the orientations and coherency strains for the crystals in a coherent reference state of the interface, ILDA provides exact Burgers vectors. Alternatively, these orientations and strains can be estimated using local atomic deformation gradients, making ILDA fully automated and providing estimated Burgers vectors. ILDA also determines the step height associated with each defect line segment, in case the associated defect is a disconnection. The heart of the method is the identification of atoms residing at co-incidence sites between the two crystals and the construction of a surface mesh connecting these sites that is used to compose Burgers circuits and insert defect line segments. We demonstrate the performance of ILDA in two test cases: a twist grain boundary and a phase boundary.

Authors:

Deka, Nipal ^[1];

^[2];

^[1]

Rutgers Univ., Piscataway, NJ (United States)
OVITO GmbH, Darmstadt (Germany)

Publication Date:: Wed Jun 21 00:00:00 EDT 2023

Research Org.:: Rutgers Univ., Piscataway, NJ (United States)

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

OSTI Identifier:: 1992812

Alternate Identifier(s):: OSTI ID: 1988700

Grant/Contract Number:: SC0022154

Resource Type:: Accepted Manuscript

Journal Name:: Acta Materialia

Additional Journal Information:: Journal Volume: 256; Related Information: Source code available on GitLab:https://gitlab.com/mmod_public/ilda; Journal ID: ISSN 1359-6454

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; dislocation; disconnections; molecular dynamics; interfaces

Citation Formats


                    Deka, Nipal, Stukowski, Alexander, and Sills, Ryan B. Automated extraction of interfacial dislocations and disconnections from atomistic data.  United States: N. p., 2023. 
Web.  doi:10.1016/j.actamat.2023.119096.

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                    Deka, Nipal, Stukowski, Alexander, & Sills, Ryan B. Automated extraction of interfacial dislocations and disconnections from atomistic data.  United States.  https://doi.org/10.1016/j.actamat.2023.119096

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                    Deka, Nipal, Stukowski, Alexander, and Sills, Ryan B. Wed .  
"Automated extraction of interfacial dislocations and disconnections from atomistic data".  United States.  https://doi.org/10.1016/j.actamat.2023.119096.

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@article{osti_1992812,

  title        = {Automated extraction of interfacial dislocations and disconnections from atomistic data},

  author       = {Deka, Nipal and Stukowski, Alexander and Sills, Ryan B.},

  abstractNote = {Here we introduce Interfacial Line Defect Analysis (ILDA), a method for identifying and extracting interfacial dislocations and disconnections with little-to-no input from the user on the nature of the interface. By simply providing the orientations and coherency strains for the crystals in a coherent reference state of the interface, ILDA provides exact Burgers vectors. Alternatively, these orientations and strains can be estimated using local atomic deformation gradients, making ILDA fully automated and providing estimated Burgers vectors. ILDA also determines the step height associated with each defect line segment, in case the associated defect is a disconnection. The heart of the method is the identification of atoms residing at co-incidence sites between the two crystals and the construction of a surface mesh connecting these sites that is used to compose Burgers circuits and insert defect line segments. We demonstrate the performance of ILDA in two test cases: a twist grain boundary and a phase boundary.},

  doi          = {10.1016/j.actamat.2023.119096},

  journal      = {Acta Materialia},

  number       = ,

  volume       = 256,

  place        = {United States},

  year         = {Wed Jun 21 00:00:00 EDT 2023},

  month        = {Wed Jun 21 00:00:00 EDT 2023}

}

Copy to clipboard

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This content will become publicly available on Fri Jun 21 00:00:00 EDT 2024

Title: Automated extraction of interfacial dislocations and disconnections from atomistic data

Abstract

Citation Formats

Six decades of the Hall–Petch effect – a survey of grain-size strengthening studies on pure metals journal, June 2016

The role of partial grain boundary dislocations in grain boundary sliding and coupled grain boundary motion journal, December 2006

The diffusion and trapping of hydrogen along the grain boundaries in polycrystalline nickel journal, January 2012

Damage nucleation from repeated dislocation absorption at a grain boundary journal, October 2014

Observations of grain-boundary phase transformations in an elemental metal journal, March 2020

The role of disconnections in phase transformations journal, August 2009

Grain-boundary kinetics: A unified approach journal, October 2018

Insights on slip transmission at grain boundaries from atomistic simulations journal, August 2014

Spiral Patterns of Dislocations at Nodes in (111) Semi-coherent FCC Interfaces journal, August 2013

The relaxed structure of intrinsic dislocation networks in semicoherent interfaces: predictions from anisotropic elasticity theory and comparison with atomistic simulations journal, April 2019

The disconnection mechanism of coupled migration and shear at grain boundaries journal, March 2012

Size and rate dependent grain boundary motion mediated by disconnection nucleation journal, June 2017

Disconnection-Mediated Transition in Segregation Structures at Twin Boundaries journal, July 2021

Discontinuous segregation patterning across disconnections journal, March 2023

Characterization and visualization of the lattice misfit associated with dislocation cores journal, March 2005

Representation of dislocation cores using Nye tensor distributions journal, July 2005

Extracting dislocations and non-dislocation crystal defects from atomistic simulation data journal, September 2010

Automated identification and indexing of dislocations in crystal interfaces journal, October 2012

Characterization and visualization of grain boundary disconnections journal, September 2022

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool journal, December 2009

Robust structural identification via polyhedral template matching journal, May 2016

Steps, dislocations and disconnections as interface defects relating to structure and phase transformations journal, December 1996

Parent–martensite interface structure in ferrous systems journal, April 2007

Theory of Shear Banding in Metallic Glasses and Molecular Dynamics Calculations journal, January 2007

Three-dimensional alpha shapes journal, January 1994

Computational Analysis Methods in Atomistic Modeling of Crystals journal, December 2013

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Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations journal, May 2001

An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems: An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems journal, October 2018

Crystallographic analysis of plate martensite in Fe–28.5 at.% Ni by FE-SEM/EBSD journal, May 2005

Determining coherent reference states of general semicoherent interfaces journal, June 2016

Determination of the stretch and rotation in the polar decomposition of the deformation gradient journal, April 1984

Atomistic modeling of interfaces and their impact on microstructure and properties journal, February 2010

A triangulation-based method to identify dislocations in atomistic models journal, October 2014

Six decades of the Hall–Petch effect – a survey of grain-size strengthening studies on pure metals
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The role of partial grain boundary dislocations in grain boundary sliding and coupled grain boundary motion
journal, December 2006

The diffusion and trapping of hydrogen along the grain boundaries in polycrystalline nickel
journal, January 2012

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journal, October 2014

Observations of grain-boundary phase transformations in an elemental metal
journal, March 2020

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journal, August 2009

Grain-boundary kinetics: A unified approach
journal, October 2018

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journal, August 2014

Spiral Patterns of Dislocations at Nodes in (111) Semi-coherent FCC Interfaces
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The relaxed structure of intrinsic dislocation networks in semicoherent interfaces: predictions from anisotropic elasticity theory and comparison with atomistic simulations
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The disconnection mechanism of coupled migration and shear at grain boundaries
journal, March 2012

Size and rate dependent grain boundary motion mediated by disconnection nucleation
journal, June 2017

Disconnection-Mediated Transition in Segregation Structures at Twin Boundaries
journal, July 2021

Discontinuous segregation patterning across disconnections
journal, March 2023

Characterization and visualization of the lattice misfit associated with dislocation cores
journal, March 2005

Representation of dislocation cores using Nye tensor distributions
journal, July 2005

Extracting dislocations and non-dislocation crystal defects from atomistic simulation data
journal, September 2010

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journal, October 2012

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journal, December 1996

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journal, April 2007

Theory of Shear Banding in Metallic Glasses and Molecular Dynamics Calculations
journal, January 2007

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journal, January 1994

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journal, February 2022

Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations
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journal, October 2018

Crystallographic analysis of plate martensite in Fe–28.5 at.% Ni by FE-SEM/EBSD
journal, May 2005

Determining coherent reference states of general semicoherent interfaces
journal, June 2016

Determination of the stretch and rotation in the polar decomposition of the deformation gradient
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Atomistic modeling of interfaces and their impact on microstructure and properties
journal, February 2010

A triangulation-based method to identify dislocations in atomistic models
journal, October 2014