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Accuracy and transferability of Gaussian approximation potential models for tungsten
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Szlachta, Wojciech J., Bartók, Albert P. and Csányi, Gábor (2014) Accuracy and transferability of Gaussian approximation potential models for tungsten. Physical Review B (Condensed Matter and Materials Physics), 90 (10). 104108 . doi:10.1103/PhysRevB.90.104108 ISSN 1098-0121.
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WRAP-accuracy-transferability-models-tungsten-Bartok-2014.pdf - Accepted Version - Requires a PDF viewer. Download (1750Kb) | Preview |
Official URL: http://dx.doi.org/10.1103/PhysRevB.90.104108
Abstract
We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian approximation potential framework, fitted to a database of first-principles density functional theory calculations. We investigate the performance of a sequence of models based on databases of increasing coverage in configuration space and showcase our strategy of choosing representative small unit cells to train models that predict properties observable only using thousands of atoms. The most comprehensive model is then used to calculate properties of the screw dislocation, including its structure, the Peierls barrier and the energetics of the vacancy-dislocation interaction. All software and raw data are available at www.libatoms.org.
Item Type: | Journal Article | |||||||||||||||
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Subjects: | Q Science > QA Mathematics Q Science > QC Physics Q Science > QD Chemistry T Technology > TA Engineering (General). Civil engineering (General) |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||||||||
Library of Congress Subject Headings (LCSH): | Tungsten -- Testing, Gaussian processes , Density functionals | |||||||||||||||
Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | |||||||||||||||
Publisher: | American Physical Society | |||||||||||||||
ISSN: | 1098-0121 | |||||||||||||||
Official Date: | 2014 | |||||||||||||||
Dates: |
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Volume: | 90 | |||||||||||||||
Number: | 10 | |||||||||||||||
Article Number: | 104108 | |||||||||||||||
DOI: | 10.1103/PhysRevB.90.104108 | |||||||||||||||
Status: | Peer Reviewed | |||||||||||||||
Publication Status: | Published | |||||||||||||||
Access rights to Published version: | Restricted or Subscription Access | |||||||||||||||
Copyright Holders: | ©2014 American Physical Society | |||||||||||||||
Date of first compliant deposit: | 12 February 2020 | |||||||||||||||
Date of first compliant Open Access: | 25 February 2020 | |||||||||||||||
RIOXX Funder/Project Grant: |
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Open Access Version: |
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