Study on the diffusion behavior of carbon during solid-state decarbonization process
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摘要: 为研究Fe-C-Mn合金薄带固态脱碳过程脱碳效果及Mn含量对C原子扩散作用，以1 mm厚的Fe-2.7%C-(5%,12%)Mn合金成分薄带为研究对象进行固态脱碳试验，利用lammps软件开展分子动力学模拟试验，探索Mn含量对C原子扩散的定性规律。结果表明：分子动力学模拟结果同固态脱碳试验结果计算扩散激活能基本一致，5%Mn在1223、1323 K和1363 K温度下脱碳试验结果和分子动力学模拟理论结果得到的C原子的扩散激活能分别为78.549 kJ·mol−1和83.805 kJ·mol−1。在1363 K进行固态脱碳试验，5%Mn和12%Mn合金薄带5～20 min主要限制性环节为内部碳扩散，12%Mn脱碳效果不如5%Mn，表明Mn含量增加对C扩散起到抑制作用。分子动力学模拟结果表明Mn含量增加会降低C原子扩散能力。Abstract: In order to study the decarburization effect of Fe-C-Mn alloy strips during solid-state decarburization and the diffusion effect of Mn content on C atoms, the solid-state decarburization test was carried out with Fe-2.7%C-(5%, 12%) Mn alloy composition and 1 mm thickness strips. The molecular dynamics simulation test was carried out by using Lammps software to explore the qualitative law of Mn content on C atom diffusion. The results show that the diffusion activation energy calculated by molecular dynamics simulation is basically the same as that calculated by solid state decarburization experiment. The diffusion activation energy of C atom in 5%Mn at 1223 K, 1323 K and 1363 K is 78.549 kJ·mol−1 and 83.805 kJ·mol−1, respectively. The solid-state decarburization test was carried out at 1363 K. The main limiting step of 5%Mn and 12%Mn alloy strips for 5~20 min was internal carbon diffusion. The decarburization effect of 12%Mn was not as good as that of 5%Mn, indicating that the increase of Mn content inhibited C diffusion. Molecular dynamics simulation results shows that the increase of Mn content reduces the diffusion ability of C atoms.
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Key words:
- solid-state steelmaking /
- gas-solid reaction /
- molecular dynamics /
- diffusion coefficient
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图 1 不同Mn含量对应的模拟模型
Figure 1. Simulation models corresponding to different Mn contents
(a)5%Mn；(c)12%Mn
图 3 不同温度下薄带平均碳含量随时间变化
Figure 3. The mean carbon content of thin strip changes with decarburization time at different temperatures
图 4 不同温度下C的MSD随时间变化
Figure 4. The MSD of C at different temperatures varies with decarburization time
图 5 不同温度下脱碳数据拟合曲线
Figure 5. Fitted curves of decarbonization data at different temperatures
图 7 脱碳试验和分子动力学模拟结果对比
Figure 7. Comparison of results from decarbonization experiment and molecular dynamics simulation
图 8 不同Mn含量薄带平均碳含量随时间变化曲线
Figure 8. The average carbon content of strip containing different manganese varies with decarburization time
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