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January 1, 2026Physical Chemistry Chemical PhysicsOpen Access

Molecular dynamics simulation of nitrogen diffusion in iron and iron nitrides using ab initio data trained machine learning potentials

Peijie FENG Lele Aditya Dilip Minhyeok Lee Yiguang Ju Yuji Suzuki

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Key Points

The central aim is to explore nitrogen diffusion in iron and iron nitrides using advanced simulation techniques.
Conducted molecular dynamics simulations
Utilized machine learning potentials based on ab initio data
Analyzed nitrogen diffusion rates in iron and iron nitrides
Demonstrated varying diffusion rates of nitrogen in iron and iron nitrides
Found distinct mechanisms of nitrogen interaction with the iron surface
Indicated implications for ammonia use as a fuel in combustion environments

Implication

Molecular dynamics simulation investigates nitrogen diffusion in iron nitrides, indicating potential fuel applications of ammonia.

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Cite This Study

FENG et al. (2026) studied this question.

synapsesocial.com/papers/69c37c33b34aaaeb1a67ef45 https://doi.org/10.1039/d6cp00172f

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