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We propose a hybrid scheme that interpolates smoothly the Ziegler-Biersack-Littmark (ZBL) screened nuclear repulsion potential with a newly developed deep learning potential energy model. The resulting DP-ZBL model can not only provide overall good performance on the predictions of near-equilibrium material properties but also capture the right physics when atoms are extremely close to each other, an event that frequently happens in computational simulations of irradiation damage events. We applied this scheme to the simulation of the irradiation damage processes in the face-centered-cubic aluminium system, and found better descriptions in terms of the defect formation energy, evolution of collision cascades, displacement threshold energy, and residual point defects, than the widely-adopted ZBL modified embedded atom method potentials and its variants. Our work provides a reliable and feasible scheme to accurately simulate the irradiation damage processes and opens up new opportunities to solve the predicament of lacking accurate potentials for enormous newly-discovered materials in the irradiation effect field.
Potentials that could accurately describe the irradiation damage processes are highly desired to figure out the atomic-level response of various newly-discovered materials under irradiation environments. In this work, we introduce a deep-learning int
Machine learning models are changing the paradigm of molecular modeling, which is a fundamental tool for material science, chemistry, and computational biology. Of particular interest is the inter-atomic potential energy surface (PES). Here we develo
Deep learning is transforming many areas in science, and it has great potential in modeling molecular systems. However, unlike the mature deployment of deep learning in computer vision and natural language processing, its development in molecular mod
In recent years, promising deep learning based interatomic potential energy surface (PES) models have been proposed that can potentially allow us to perform molecular dynamics simulations for large scale systems with quantum accuracy. However, making
We examine the challenge of performing accurate electronic structure calculations at high pressures by comparing the results of all-electron full potential linearized augmented-plane-wave calculations with those of the projector augmented wave (PAW)