Achieving Empirical Potential Efficiency with DFT Accuracy: A Neuroevolution Potential for the $α$-Fe--C--H System
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arXiv
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| Hauptverfasser: | , , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866918165346254848 |
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| author | Meng, Fan-Shun Shinzato, Shuhei Zhao, Zhiqiang Du, Jun-Ping Gao, Lei Fan, Zheyong Ogata, Shigenobu |
| author_facet | Meng, Fan-Shun Shinzato, Shuhei Zhao, Zhiqiang Du, Jun-Ping Gao, Lei Fan, Zheyong Ogata, Shigenobu |
| contents | A neuroevolution potential (NEP) for the ternary $α$-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 $α$-Fe- and $α$-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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_17151 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Achieving Empirical Potential Efficiency with DFT Accuracy: A Neuroevolution Potential for the $α$-Fe--C--H System Meng, Fan-Shun Shinzato, Shuhei Zhao, Zhiqiang Du, Jun-Ping Gao, Lei Fan, Zheyong Ogata, Shigenobu Materials Science Applied Physics 82B J.2 A neuroevolution potential (NEP) for the ternary $α$-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 $α$-Fe- and $α$-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. |
| title | Achieving Empirical Potential Efficiency with DFT Accuracy: A Neuroevolution Potential for the $α$-Fe--C--H System |
| topic | Materials Science Applied Physics 82B J.2 |
| url | https://arxiv.org/abs/2510.17151 |