Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework

Brendon Waters; Daniel S Karls; Ilia A Nikiforov; Ryan S Elliott; Ellad B. Tadmor; Brandon Runnels

doi:10.1016/j.commatsci.2023.112057

Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework

Brendon Waters, Daniel S Karls, Ilia A Nikiforov, Ryan S Elliott, Ellad B. Tadmor, Brandon Runnels

Aerospace Engineering and Mechanics

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

We present a systematic methodology, built within the Open Knowledgebase of Interatomic Models (OpenKIM) framework (https://openkim.org), for quantifying properties of grain boundaries (GBs) for arbitrary interatomic potentials (IPs), GB character, and lattice structure and species. The framework currently generates results for symmetric tilt GBs in cubic materials, but can be readily extended to other types of boundaries. In this paper, GB energy data are presented that were generated automatically for Al, Ni, Cu, Fe, and Mo with 225 IPs; the system is installed on openkim.org and will continue to generate results for all new IPs uploaded to OpenKIM. The results from the atomistic calculations are compared to the lattice matching model, which is a semi-analytic geometric model for approximating GB energy. It is determined that the energy predicted by all IPs (that are stable for the given boundary type) correlate closely with the energy from the model, up to a multiplicative factor. It thus is concluded that the qualitative form of the GB energy versus tilt angle is dominated more by geometry than the choice of IP, but that the IP can strongly affect the energy level. The spread in GB energy predictions across the ensemble of IPs in OpenKIM provides a measure of uncertainty for GB energy predictions by classical IPs.

Original language	English (US)
Article number	112057
Journal	Computational Materials Science
Volume	220
DOIs	https://doi.org/10.1016/j.commatsci.2023.112057
State	Published - Mar 5 2023

Bibliographical note

Funding Information:
The authors acknowledge partial support by the National Science Foundation, USA (NSF) under grants No. DMR-1834251 , DMR-1834332 , and OAC-1931304 . BR acknowledges support from the National Science Foundation, USA , grant No. MOMS-2142164 .

Funding Information:
Computational support is acknowledged for the following resources: (1) Extreme Science and Engineering Discovery Environment (XSEDE) program allocation TG-PHY130007, which is supported by National Science Foundation, USA grant No. ACI-1053575 [466] ; (2) Stampede2 supercomputer at the Texas Advanced Computing Center (TACC) as well as the Jetstream2 cloud computing environment at Indiana University through allocation MAT200008 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services and Support (ACCESS) program, which is supported by National Science Foundation, USA grants No. 0941493 ; (3) Minnesota Supercomputing Institute (MSI) at the University of Minnesota; and (4) INCLINE cluster at the University of Colorado Colorado Springs, which is supported by the National Science Foundation, USA , grant No. OAC-2017917 . The authors thank Mark Transtrum for helpful discussions.

Publisher Copyright:
© 2023 Elsevier B.V.

Keywords

Grain boundaries
Interatomic potentials
Molecular dynamics

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10.1016/j.commatsci.2023.112057

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title = "Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework",

abstract = "We present a systematic methodology, built within the Open Knowledgebase of Interatomic Models (OpenKIM) framework (https://openkim.org), for quantifying properties of grain boundaries (GBs) for arbitrary interatomic potentials (IPs), GB character, and lattice structure and species. The framework currently generates results for symmetric tilt GBs in cubic materials, but can be readily extended to other types of boundaries. In this paper, GB energy data are presented that were generated automatically for Al, Ni, Cu, Fe, and Mo with 225 IPs; the system is installed on openkim.org and will continue to generate results for all new IPs uploaded to OpenKIM. The results from the atomistic calculations are compared to the lattice matching model, which is a semi-analytic geometric model for approximating GB energy. It is determined that the energy predicted by all IPs (that are stable for the given boundary type) correlate closely with the energy from the model, up to a multiplicative factor. It thus is concluded that the qualitative form of the GB energy versus tilt angle is dominated more by geometry than the choice of IP, but that the IP can strongly affect the energy level. The spread in GB energy predictions across the ensemble of IPs in OpenKIM provides a measure of uncertainty for GB energy predictions by classical IPs.",

keywords = "Grain boundaries, Interatomic potentials, Molecular dynamics",

author = "Brendon Waters and Karls, {Daniel S} and Nikiforov, {Ilia A} and Elliott, {Ryan S} and Tadmor, {Ellad B.} and Brandon Runnels",

note = "Funding Information: The authors acknowledge partial support by the National Science Foundation, USA (NSF) under grants No. DMR-1834251 , DMR-1834332 , and OAC-1931304 . BR acknowledges support from the National Science Foundation, USA , grant No. MOMS-2142164 . Funding Information: Computational support is acknowledged for the following resources: (1) Extreme Science and Engineering Discovery Environment (XSEDE) program allocation TG-PHY130007, which is supported by National Science Foundation, USA grant No. ACI-1053575 [466] ; (2) Stampede2 supercomputer at the Texas Advanced Computing Center (TACC) as well as the Jetstream2 cloud computing environment at Indiana University through allocation MAT200008 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services and Support (ACCESS) program, which is supported by National Science Foundation, USA grants No. 0941493 ; (3) Minnesota Supercomputing Institute (MSI) at the University of Minnesota; and (4) INCLINE cluster at the University of Colorado Colorado Springs, which is supported by the National Science Foundation, USA , grant No. OAC-2017917 . The authors thank Mark Transtrum for helpful discussions. Publisher Copyright: {\textcopyright} 2023 Elsevier B.V.",

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AU - Waters, Brendon

AU - Karls, Daniel S

AU - Nikiforov, Ilia A

AU - Elliott, Ryan S

AU - Tadmor, Ellad B.

AU - Runnels, Brandon

N1 - Funding Information: The authors acknowledge partial support by the National Science Foundation, USA (NSF) under grants No. DMR-1834251 , DMR-1834332 , and OAC-1931304 . BR acknowledges support from the National Science Foundation, USA , grant No. MOMS-2142164 . Funding Information: Computational support is acknowledged for the following resources: (1) Extreme Science and Engineering Discovery Environment (XSEDE) program allocation TG-PHY130007, which is supported by National Science Foundation, USA grant No. ACI-1053575 [466] ; (2) Stampede2 supercomputer at the Texas Advanced Computing Center (TACC) as well as the Jetstream2 cloud computing environment at Indiana University through allocation MAT200008 from the Advanced Cyberinfrastructure Coordination Ecosystem: Services and Support (ACCESS) program, which is supported by National Science Foundation, USA grants No. 0941493 ; (3) Minnesota Supercomputing Institute (MSI) at the University of Minnesota; and (4) INCLINE cluster at the University of Colorado Colorado Springs, which is supported by the National Science Foundation, USA , grant No. OAC-2017917 . The authors thank Mark Transtrum for helpful discussions. Publisher Copyright: © 2023 Elsevier B.V.

PY - 2023/3/5

Y1 - 2023/3/5

N2 - We present a systematic methodology, built within the Open Knowledgebase of Interatomic Models (OpenKIM) framework (https://openkim.org), for quantifying properties of grain boundaries (GBs) for arbitrary interatomic potentials (IPs), GB character, and lattice structure and species. The framework currently generates results for symmetric tilt GBs in cubic materials, but can be readily extended to other types of boundaries. In this paper, GB energy data are presented that were generated automatically for Al, Ni, Cu, Fe, and Mo with 225 IPs; the system is installed on openkim.org and will continue to generate results for all new IPs uploaded to OpenKIM. The results from the atomistic calculations are compared to the lattice matching model, which is a semi-analytic geometric model for approximating GB energy. It is determined that the energy predicted by all IPs (that are stable for the given boundary type) correlate closely with the energy from the model, up to a multiplicative factor. It thus is concluded that the qualitative form of the GB energy versus tilt angle is dominated more by geometry than the choice of IP, but that the IP can strongly affect the energy level. The spread in GB energy predictions across the ensemble of IPs in OpenKIM provides a measure of uncertainty for GB energy predictions by classical IPs.

AB - We present a systematic methodology, built within the Open Knowledgebase of Interatomic Models (OpenKIM) framework (https://openkim.org), for quantifying properties of grain boundaries (GBs) for arbitrary interatomic potentials (IPs), GB character, and lattice structure and species. The framework currently generates results for symmetric tilt GBs in cubic materials, but can be readily extended to other types of boundaries. In this paper, GB energy data are presented that were generated automatically for Al, Ni, Cu, Fe, and Mo with 225 IPs; the system is installed on openkim.org and will continue to generate results for all new IPs uploaded to OpenKIM. The results from the atomistic calculations are compared to the lattice matching model, which is a semi-analytic geometric model for approximating GB energy. It is determined that the energy predicted by all IPs (that are stable for the given boundary type) correlate closely with the energy from the model, up to a multiplicative factor. It thus is concluded that the qualitative form of the GB energy versus tilt angle is dominated more by geometry than the choice of IP, but that the IP can strongly affect the energy level. The spread in GB energy predictions across the ensemble of IPs in OpenKIM provides a measure of uncertainty for GB energy predictions by classical IPs.

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KW - Interatomic potentials

KW - Molecular dynamics

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ER -

Automated determination of grain boundary energy and potential-dependence using the OpenKIM framework

Abstract

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