Modeling extensive defects in metals through classical potential-guided sampling and automated configuration reconstruction

Abstract

Extended defects such as dislocation networks and general grain boundaries are ubiquitous in metals, and accurate modeling these extensive defects is crucial to elucidate their deformation mechanisms. However, existing machine learning interatomic potentials (MLIPs) often fall short in adequately describing these defects, as their large characteristic scales exceed the computational limits of first-principles calculations. To address this challenge, we present a computational framework combining a defect genome constructed via empirical interatomic potential-guided sampling, with an automated reconstruction technique that enables accurate first-principles modeling of general defects by converting atomic clusters into periodic configurations. The effectiveness of this approach was validated through simulations of nanoindentation, tensile deformation, and fracture in BCC tungsten. This framework enhances the modeling accuracy of extended defects in crystalline materials and provides a robust foundation for advancing MLIP development by leveraging defect genomes strategically.