铝热法制备大尺寸Fe_3Al基纳米晶材料的温度场模拟和组织计算
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摘要
本论文综述了大尺寸块体纳米晶材料的制备方法、计算机数值模拟的研究概况及有限元分析软件ANSYS的应用，指出了国内外数值模拟方面的发展状况，论述了选择本课题进行研究的目的和意义。通过对铝热反应熔化制备大尺寸块体纳米晶Fe-Al-Cr材料的温度场模拟分析和在不同工艺参数下温度分布的变化情况，以及Fe-Al凝固过程中均质形核热力学参数和晶粒尺寸计算及合金元素对形核计算影响的研究，为制备具有不同平均晶粒尺寸的纳米结构Fe-Al-Cr材料的工艺参数选择与优化及微观组织大小的控制提供了理论依据。概括起来可归纳为：
1. Fe-Al-Cr熔体主要通过模具进行传热。沿高度方向，距模具越近，Fe-Al-Cr熔体温度越低、冷却速度越大；距模具越远，Fe-Al-Cr熔体的过热时间越长，净化效果越好。沿径向，Fe-Al-Cr熔体的温度、冷却速度基本相同。测温点处模拟温度和实测温度的变化规律一致，数值基本吻合，证明了模拟结果的可靠性。
2.不同工艺参数对大尺寸块体纳米晶Fe-Al-Cr熔体温度、冷却速度及过热时间的影响表明：选取点处，随模具厚度的增加，初始阶段Fe-Al-Cr熔体的冷却速度增大，但熔体净化的效果变差；随氩气压力和钢套个数的增加，Fe-Al-Cr熔体的冷却速度变化不显著；采用玻璃底材时，Fe-Al-Cr熔体冷却速度远远慢于45号钢及Cu底材，但熔体净化效果较好；随着Cr的加入，当Cr含量为10%时，冷却速度最大，当Cr含量为5%时，净化效果最好；随Fe3Al稀释剂含量的增大，初始阶段Fe3Al熔体的冷却速度降低，净化效果也变差；含Cr10%时Fe-Al熔体温度低于含Mo10%、含Ni10%、含Mn10%和含Cu10%时的熔体温度，且开始凝固时的冷却速度较其余四种大。
3.随着过冷度的增加，大尺寸块体纳米晶Fe-Al-Cr的临界形核功及临界晶核半径逐渐变小，热力学驱动力和形核增大。随过冷度的增大，计算得到大尺寸块体Fe-Al-Cr纳米晶材料的平均晶粒尺寸逐渐减小，且当达到一定过冷度时，晶粒尺寸趋于一致，始终保持在纳米级，且计算结果与实验结果一致。
4.经计算得出：在同一过冷度下，随着Cr含量的增加，平均晶粒尺寸减小；当Cr含量一定时，平均晶粒尺寸随过冷度的增大而减小。在同一过冷条件下，按照按照Fe-Al-Mn、Fe-Al-Cr、Fe-Al-Mo、Fe-Al-Ni和Fe-Al-Cu的顺序，大尺寸块体纳米晶材料的平均晶粒尺寸依次减小；在同一合金体系中，平均晶粒尺寸总是随着过冷度的增大而逐渐减小。
5.模拟计算得出的平均晶粒尺寸值与实验测得的晶粒尺寸值大致吻合，说明计算的可行性，可以通过模拟计算预测制备出的材料的平均晶粒尺寸。
This thesis summerized the development of simulation,the fabrication methods oflarge bulk nanocrystalline materials, the research about computer simulation and theapplication of finite element analysis software ANSYS. The purpose and the meaningof selecting the subject have been discussed. It provides a theoretical basis forparameters selection and optimization of preparing nanostructured Fe-Al-Cr indifferent grain size and microstructure control by the temperature field analyses duringthe big bulk nanocrystallic Fe-Al-Cr and the changes of temperature distribution underthe different parameters. The study of thermodynamic parameters calculation ofhomogeneous nucleation during solidification and grain size and their effects onnucleation. The main conclusions were given in the following.
1. Mould is the main heat conductor in aluminothermic reaction to preparenanocrystalline Fe-Al-Cr. Along the height direction, the closer to the substrate, thelower was the temperature of Fe-Al-Cr melt and the cooling rate of Fe-Al-Cr melt waslarger; the farther from the substrate, the longer was the superheating time of Fe-Al-Crmelt,and the purification effect was better. Along the radial direction, the temperatureand cooling rate of Fe-Al-Cr melt were almost uniform. At the measuring point, thesimulation temperature was in accordance with the experiment temperature, whichproves the reliablity of simulation results
2. The effects of different processing parameters on the temperature, cooling rateand superheating time of Fe-Al-Cr melt are at the selected point.With the increase ofsubstrate thickness, the cooling rate of Fe-Al-Cr melt at the initial cooling stagebecame larger, while the melt purification became worse. With increase of argonpressure and the number of1045steel, the cooling rate of Fe-Al-Cr melt varied a little.The cooling rate of Fe-Al-Cr melt cooled by glass substrate was much lower than themelt cooled by1045steel and Cu substrate, while the melt purification became better;The cooling rate of Fe-Al-10wt%Cr melt was largest than5wt%,15wt%and20wt%melts, while the purification of Fe-Al-5wt%Cr was the best. With the increase of Fe3Aldiluents content, the cooling rate at the initial cooling stage became lower, and themelt purification became worse. The temperature of Fe-Al-10wt%Cr was lower thanthe temperature of Fe-Al-10wt%Mo, Fe-Al-10wt%Ni, Fe-Al-10wt%Mn and Fe-Al-10wt%Cu, and the cooling rate at the initial cooling stage was larger than others.
3. With the increase of undercooling extent, the critical nucleation work andcritical nucleus radius became lower, while thermodynamic energy and nucleation rate increased. With the increase of the undercooling extent, the calculated average grainsize of the Fe-Al-Cr nanocrystalline alloy decreased. When reaching a certainundercooling, the grain size kept in the nanometer level, which was in good coincidentwith the experimental results.
4. The culculation indicates that, under the same undercooling, with the increaseof Cr content, the average grain size decreased. When reaching a certain Cr content,the average grain size decreased with the undercooling increase. At the sameundercooling, in the order of Fe-Al-Mn、Fe-Al-Cr、Fe-Al-Mo、Fe-Al-Ni and Fe-Al-Cu, the average grain size of the large nanocrystilline decreased. At the same alloysystem, with the increase of undercooling, the average grain size always decreased.
5. The calculated average grain size of simulation was roughly the same toexperimental measured grain size, which indicated the computational feasibility,andthe average grain size of prepared materials can be forecasted by this simulation.
1. Fe-Al-Cr熔体主要通过模具进行传热。沿高度方向，距模具越近，Fe-Al-Cr熔体温度越低、冷却速度越大；距模具越远，Fe-Al-Cr熔体的过热时间越长，净化效果越好。沿径向，Fe-Al-Cr熔体的温度、冷却速度基本相同。测温点处模拟温度和实测温度的变化规律一致，数值基本吻合，证明了模拟结果的可靠性。
2.不同工艺参数对大尺寸块体纳米晶Fe-Al-Cr熔体温度、冷却速度及过热时间的影响表明：选取点处，随模具厚度的增加，初始阶段Fe-Al-Cr熔体的冷却速度增大，但熔体净化的效果变差；随氩气压力和钢套个数的增加，Fe-Al-Cr熔体的冷却速度变化不显著；采用玻璃底材时，Fe-Al-Cr熔体冷却速度远远慢于45号钢及Cu底材，但熔体净化效果较好；随着Cr的加入，当Cr含量为10%时，冷却速度最大，当Cr含量为5%时，净化效果最好；随Fe3Al稀释剂含量的增大，初始阶段Fe3Al熔体的冷却速度降低，净化效果也变差；含Cr10%时Fe-Al熔体温度低于含Mo10%、含Ni10%、含Mn10%和含Cu10%时的熔体温度，且开始凝固时的冷却速度较其余四种大。
3.随着过冷度的增加，大尺寸块体纳米晶Fe-Al-Cr的临界形核功及临界晶核半径逐渐变小，热力学驱动力和形核增大。随过冷度的增大，计算得到大尺寸块体Fe-Al-Cr纳米晶材料的平均晶粒尺寸逐渐减小，且当达到一定过冷度时，晶粒尺寸趋于一致，始终保持在纳米级，且计算结果与实验结果一致。
4.经计算得出：在同一过冷度下，随着Cr含量的增加，平均晶粒尺寸减小；当Cr含量一定时，平均晶粒尺寸随过冷度的增大而减小。在同一过冷条件下，按照按照Fe-Al-Mn、Fe-Al-Cr、Fe-Al-Mo、Fe-Al-Ni和Fe-Al-Cu的顺序，大尺寸块体纳米晶材料的平均晶粒尺寸依次减小；在同一合金体系中，平均晶粒尺寸总是随着过冷度的增大而逐渐减小。
5.模拟计算得出的平均晶粒尺寸值与实验测得的晶粒尺寸值大致吻合，说明计算的可行性，可以通过模拟计算预测制备出的材料的平均晶粒尺寸。
This thesis summerized the development of simulation,the fabrication methods oflarge bulk nanocrystalline materials, the research about computer simulation and theapplication of finite element analysis software ANSYS. The purpose and the meaningof selecting the subject have been discussed. It provides a theoretical basis forparameters selection and optimization of preparing nanostructured Fe-Al-Cr indifferent grain size and microstructure control by the temperature field analyses duringthe big bulk nanocrystallic Fe-Al-Cr and the changes of temperature distribution underthe different parameters. The study of thermodynamic parameters calculation ofhomogeneous nucleation during solidification and grain size and their effects onnucleation. The main conclusions were given in the following.
1. Mould is the main heat conductor in aluminothermic reaction to preparenanocrystalline Fe-Al-Cr. Along the height direction, the closer to the substrate, thelower was the temperature of Fe-Al-Cr melt and the cooling rate of Fe-Al-Cr melt waslarger; the farther from the substrate, the longer was the superheating time of Fe-Al-Crmelt,and the purification effect was better. Along the radial direction, the temperatureand cooling rate of Fe-Al-Cr melt were almost uniform. At the measuring point, thesimulation temperature was in accordance with the experiment temperature, whichproves the reliablity of simulation results
2. The effects of different processing parameters on the temperature, cooling rateand superheating time of Fe-Al-Cr melt are at the selected point.With the increase ofsubstrate thickness, the cooling rate of Fe-Al-Cr melt at the initial cooling stagebecame larger, while the melt purification became worse. With increase of argonpressure and the number of1045steel, the cooling rate of Fe-Al-Cr melt varied a little.The cooling rate of Fe-Al-Cr melt cooled by glass substrate was much lower than themelt cooled by1045steel and Cu substrate, while the melt purification became better;The cooling rate of Fe-Al-10wt%Cr melt was largest than5wt%,15wt%and20wt%melts, while the purification of Fe-Al-5wt%Cr was the best. With the increase of Fe3Aldiluents content, the cooling rate at the initial cooling stage became lower, and themelt purification became worse. The temperature of Fe-Al-10wt%Cr was lower thanthe temperature of Fe-Al-10wt%Mo, Fe-Al-10wt%Ni, Fe-Al-10wt%Mn and Fe-Al-10wt%Cu, and the cooling rate at the initial cooling stage was larger than others.
3. With the increase of undercooling extent, the critical nucleation work andcritical nucleus radius became lower, while thermodynamic energy and nucleation rate increased. With the increase of the undercooling extent, the calculated average grainsize of the Fe-Al-Cr nanocrystalline alloy decreased. When reaching a certainundercooling, the grain size kept in the nanometer level, which was in good coincidentwith the experimental results.
4. The culculation indicates that, under the same undercooling, with the increaseof Cr content, the average grain size decreased. When reaching a certain Cr content,the average grain size decreased with the undercooling increase. At the sameundercooling, in the order of Fe-Al-Mn、Fe-Al-Cr、Fe-Al-Mo、Fe-Al-Ni and Fe-Al-Cu, the average grain size of the large nanocrystilline decreased. At the same alloysystem, with the increase of undercooling, the average grain size always decreased.
5. The calculated average grain size of simulation was roughly the same toexperimental measured grain size, which indicated the computational feasibility,andthe average grain size of prepared materials can be forecasted by this simulation.
引文
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