Neural Network Force Fields for Metal Growth Based on Energy Decompositions

Q Hu and MY Weng and X Chen and SC Li and F Pan and LW Wang, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 11, 364-1369 (2020).

DOI: 10.1021/acs.jpclett.9b03780

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 results in a thousands-fold reduction in the computational time. 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 neural network potential (NNP) are compared for the dynamics to show that similar structural properties are generated. Finally, metal growth experiments 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.

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