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Accuracy and transferability of GAP models for tungsten

Szlachta, WJ and Bartók, AP and Csányi, G Accuracy and transferability of GAP models for tungsten. (Unpublished)

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We introduce interatomic potentials for tungsten in the bcc crystal phase and its defects within the Gaussian Approximation Potential (GAP) framework, fitted to a database of first principles density functional theory (DFT) 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 only observable 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

Item Type: Article
Uncontrolled Keywords: cond-mat.mtrl-sci cond-mat.mtrl-sci
Divisions: Div C > Applied Mechanics
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:54
Last Modified: 02 Mar 2021 07:04