Molecular dynamics simulation of nitrogen diffusion in iron and iron nitrides using ab initio data trained machine learning potentials | Synapse
March 25, 2026Open Access
Molecular dynamics simulation of nitrogen diffusion in iron and iron nitrides using ab initio data trained machine learning potentials
Puntos clave
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
Resumen
Ammonia is receiving increasing attention as a hydrogen energy carrier and a green fuel for achieving carbon neutrality. Combustors utilizing ammonia as a fuel are subject to “unwanted” surface nitriding,...