Optimization and Validation of a Deep Learning CuZr Atomistic Potential: Robust Applications for Crystalline and Amorphous Phases with near-DFT Accuracy

Christopher M. Andolina, Philip Williamson, Wissam A. Saidi

We show that a deep-learning neural network potential (DP) based on density functional theory (DFT) calculations can well describe Cu-Zr materials, an example of a binary alloy sys…