Molecular Dynamics Simulation of Solid-solution Nitriding Process of FeCrMn Alloy

XIAO Xi; LIU Wei; WANG Huajun

doi:10.3969/j.issn.1674-6457.2025.11.021

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Journal of Netshape Forming Engineering ›› 2025, Vol. 17 ›› Issue (11) : 220-228. DOI: 10.3969/j.issn.1674-6457.2025.11.021

Iron and Steel Forming

Molecular Dynamics Simulation of Solid-solution Nitriding Process of FeCrMn Alloy

XIAO Xi, LIU Wei, WANG Huajun^*

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Abstract

The work aims to study the diffusion behavior of nitrogen atoms in the FeCrMn alloy during solid-solution nitriding at different temperature and with different alloy compositions, to explore the nitriding mechanism of iron-based materials from a microscopic perspective to provide theoretical guidance for the design of nitriding materials and the optimization of nitriding processes. Metal models and nitriding models were established using LAMMPS software with different compositions, and the solid solution nitriding process was simulated at temperature between 973-1 673 K. The simulation results were analyzed using the post-processing OVITO software, and the elemental content and distribution of the nitrided surface of samples were measured and characterized by EDS energy spectrum scanning. Nitrogen atoms first infiltrated the metal from the alloy surface and eventually concentrated on the alloy surface to form a nitrided layer of a certain thickness. The higher the temperature of solid solution nitriding, the more intense the diffusion of nitrogen atoms, and the greater the diffusion coefficient in the alloy; the amount of nitriding in alloys with different compositions also varies. EDS scanning results showed that the nitrogen-rich phase in the nitrided layer on the substrate surface was evenly precipitated, consistent with the distribution of nitrogen atoms observed by molecular dynamics, verifying the nitriding effect of the nitriding process. In conclusion, increasing the nitriding temperature can make more nitrogen atoms more active and participate in penetrating the metal, but it also increases the difficulty of solidifying the nitrogen atoms in the metal. Under simulated conditions, the most suitable nitriding temperature is 1 273 K. A certain amount of Cr and Mn elements can also affect the nitriding amount of the alloy. In the simulation experiment, the alloy with the highest nitriding amount is Cr20Mn6, with a nitrogen content of 1.097wt.%. EDS energy spectrum scanning also confirms the rationality of the nitriding process at this temperature and alloy composition.

Key words

FeCrMn alloy / solid-solution nitriding / molecular dynamics / diffusion coefficient / radial distribution function

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XIAO Xi, LIU Wei, WANG Huajun. Molecular Dynamics Simulation of Solid-solution Nitriding Process of FeCrMn Alloy[J]. Journal of Netshape Forming Engineering. 2025, 17(11): 220-228 https://doi.org/10.3969/j.issn.1674-6457.2025.11.021

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