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

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