Classical and machine learning interatomic potentials for BCC vanadium

Rui Wang

doi:10.1103/PhysRevMaterials.6.113603

2022-11-23

DOI：10.1103/PhysRevMaterials.6.113603

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摘要

En 中文

BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behavior controlled by individual crystal lattice defects. Classical empirical and semiempirical interatomic potentials have limited capability in modeling defect properties such as the screw dislocation core structures and Peierls barriers in the BCC structure. Machine learning (ML) potentials, trained on DFT-based datasets, have shown some successes in reproducing dislocation core properties. However, in group VB TMs, the most widely used DFT functionals produce erroneous shear moduli C-44 which are undesirably transferred to machine-learning interatomic potentials, leaving current ML approaches unsuitable for this important class of metals and alloys. Here, we develop two interatomic potentials for BCC vanadium (V) based on (i) an extension of the partial electron density and screening parameter in the classical semiempirical modified embedded-atom method (XMEAM-V) and (ii) a recent hybrid descriptor in the ML Deep Potential framework (DP-HYB-V). We describe distinct features in these two disparate approaches, including their dataset generation, training procedure, weakness and strength in modeling lattice and defect properties in BCC V. Both XMEAM-V and DP-HYB-V reproduce a broad range of defect properties (vacancy, self-interstitials, surface, dislocation) relevant to plastic deformation and fracture. In particular, XMEAM-V reproduces nearly all mechanical and thermodynamic properties at DFT accuracies and with C-44 near the experimental value. XMEAM-V also naturally exhibits the anomalous slip at 77 K widely observed in group VB and VIB TMs and outperforms all existing, publically available interatomic potentials for V. The XMEAM thus provides a practical path to developing accurate and efficient interatomic potentials for nonmagnetic BCC TMs and possibly multiprincipal element TM alloys.

Keyword:

EMBEDDED-ATOM-METHOD

NIOBIUM SINGLE-CRYSTALS

HIGH-PURITY NIOBIUM

BOND-ORDER POTENTIALS

ANOMALOUS SLIP

SCREW DISLOCATIONS

AB-INITIO

DEFORMATION

TUNGSTEN

METALS