Accuracy and transferability of Gaussian approximation potential models for tungsten

Article

关键词: SCREW DISLOCATIONS;    AB-INITIO;    ENERGY SURFACES;    CORE STRUCTURE;    DEFECTS;    METALS;    MO;   

DOI  :  10.1103/PhysRevB.90.104108

来源: SCIE

【 摘 要 】

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.

【 授权许可】

Free