Details

Autor(en) / Beteiligte

• Szlachta, Wojciech J.
• Bartók, Albert P.
• Csányi, Gábor

Titel

Accuracy and transferability of Gaussian approximation potential models for tungsten

Ist Teil von

• Physical review. B, Condensed matter and materials physics, 2014-09, Vol.90 (10), Article 104108

Erscheinungsjahr

2014

Link zum Volltext

Quelle

APS_美国物理学会过刊

Beschreibungen/Notizen

• 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.