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arXiv · 2510.17151

Achieving Empirical Potential Efficiency with DFT Accuracy: A Neuroevolution Potential for the $\alpha$-Fe--C--H System

Fan-Shun Meng·Shuhei Shinzato·Zhiqiang Zhao·Jun-Ping Du·Lei Gao·Zheyong Fan·Shigenobu Ogata
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Abstract

A neuroevolution potential (NEP) for the ternary $\alpha$-Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations, achieving empirical potential efficiency with DFT accuracy. At the same power consumption, simulation speeds using NEP are comparable to, or even faster than, those with bond order potentials. The NEP achieves DFT-level accuracy across a wide range of scenarios commonly encountered in studies of $\alpha$-Fe- and $\alpha$-Fe--C under hydrogen environments. The NEP enables large-scale atomistic simulations with DFT-level accuracy at the cost of empirical potentials, offering a practical tool to study hydrogen embrittlement in steel.

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Fan-Shun Meng, Shuhei Shinzato, Zhiqiang Zhao, Jun-Ping Du, Lei Gao, Zheyong Fan, Shigenobu Ogata. 2025-10-20. Achieving Empirical Potential Efficiency with DFT Accuracy: A Neuroevolution Potential for the $\alpha$-Fe--C--H System. https://arxiv.org/abs/2510.17151

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