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Neural Network Force Fields For Metal Growth Based On Energy Decompositions.

A method using machine learning (ML) is proposed to describe metal growth for simulations, which retains the accuracy of ab initio density functional theory (DFT) and reduces the computational time by thousands of folds. This method is based on atomic energy decomposition from DFT calculations. Compared with other ML methods, our energy decomposition approach can yield much more information with the same DFT calculations. This approach is employed for the amorphous sodium system, where only 1000 DFT molecular dynamics images are enough for training an accurate model. The DFT and NNP (neural network potential) are compared for the dynamics to show that similar structural properties are generated. Finally, metal growths from liquid to solid in a small and larger system are carried out to demonstrate the ability of using NNP to simulate the real growth process.