目的 研究不同温度及不同合金组分下FeCrMn合金固溶渗氮过程中氮原子的扩散行为,从微观层面探究铁基材料渗氮机理,为易渗氮材料成分设计及渗氮工艺优化提供理论指导。方法 通过LAMMPS软件建立了不同组分下的金属模型及渗氮模型,在973~1 673 K温度下完成了固溶渗氮过程的模拟,借助后处理OVITO软件对模拟结果进行分析,同时通过EDS能谱扫描对渗氮后试样表面进行元素含量测定及分布表征。结果 氮原子首先从合金表面渗入金属,最后富集在合金表层形成一定厚度的渗氮层。固溶渗氮的温度越高,氮原子扩散越剧烈,在合金中的扩散系数也越大;不同组分下的合金渗氮量也呈现出差异。EDS扫描结果表明,基材表面渗氮层内富氮相析出均匀,与分子动力学观察到的氮原子分布相一致,验证了该渗氮工艺的渗氮效果。结论 渗氮温度的提高能使更多的氮原子变得更为活跃进而渗入到金属当中,但也增加了将氮原子固溶在金属中的难度,在模拟条件下,较为合适的渗氮温度为1 273 K。一定量的Cr、Mn元素也会影响合金的渗氮量,模拟实验中渗氮量最高的合金组分为Cr20Mn6,含氮量（质量分数）为1.097%。EDS能谱扫描也验证了该温度及合金组分的渗氮工艺的合理性。
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.
关键词
FeCrMn合金 /
固溶渗氮 /
分子动力学模拟 /
扩散系数 /
径向分布函数
Key words
FeCrMn alloy /
solid-solution nitriding /
molecular dynamics /
diffusion coefficient /
radial distribution function
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