409L铁素体不锈钢凝固组织的细晶均匀化及其机制研究
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摘要
连铸过程中,宽厚的钢坯由于内部的冷却速度慢,将主要以柱状晶的方式生长,导致晶粒粗大、中心偏析等缺陷,在后续热轧时容易产生边部裂纹。解决这一问题的关键是扩大铸坯等轴晶区比例,细化晶粒尺寸。研究表明当钢液凝固前沿存在有效的异质形核核心时,大量细小的等轴晶晶粒可以在熔体中形成,从而可以取代固有的柱状晶组织,在减少中心偏析等缺陷的同时提高钢坯热延展性和抗热裂性能。近年来,人们已经认识并重视第二相颗粒在改善钢坯凝固微观组织结构中起到的重要作用。目前,尽管目前存在多种铁素体异质形核机制,但是不同理论假说分歧严重,且与实验现象存在矛盾。同时,市场上并没有用于钢的晶粒细化剂,相反对于铸铁和镁铝合金行业,已经广泛的使用晶粒细化剂用于对凝固微观组织结构进行细化。因此,对铁素体异质形核机制的完善以及研制钢的晶粒细化剂将具有重要的实用价值和理论意义。
本论文通过计算机模拟技术采用第一性原理方法以及从头算分子动力学方法从原子尺度揭示了TiN的表面性质以及Fe原子在TiN表面通过吸附堆垛规律的科学问题,为δ-Fe异质形核行为的实验现象提供了理论解释。阐明了δ-Fe在TiN、TiC及ZrN上异质形核能力的差异,为δ-Fe最佳异质形核核心的选择提供了理论依据。同时,提出409L铁素体不锈钢晶粒细化剂的制备工艺。采用Fe-Ti合金熔体与氮气原位反应制备出含有弥散分布TiN颗粒的Fe-Ti-N中间合金,并对制备Fe-Ti-N中间合金的工艺参数进行优化以及对其细化效果进行了检验。
取得以下主要研究结果:
对4种TiN低指数表面的第一性原理计算表明,(001),(110),Ti终止以及N终止(111)面分别在具有5,11,13,以及11层原子结构时收敛即表面构型内部具有体相特征;(001)面在绝大部分N化学势区间内表面能最低稳定性最好。
通过对3种Fe原子在TiN(001)表面吸附初始构型进行分子动力学模拟,研究表明高温下,Fe原子在TiN(001)面上的最佳吸附位置在N原子上方。研究发现3种δ-Fe/TiN初始界面构型经过充分结构弛豫后,Fe-Ti型以及Fe-bridge型的δ-Fe/TiN界面经过结构弛豫后均转变为Fe-N型δ-Fe/TiN界面构型,说明Fe-N型δ-Fe/TiN界面结构最稳定。
借助从头算分子动力学方法从能量的角度对Fe原子在TiN,TiC以及ZrN表面吸附以及δ-Fe在TiN,TiC以及ZrN表面异质形核的难易程度进行研究。计算结果表明Fe原子在TiN(001),TiC(001)以及ZrN(001)面上的吸附能分别为-3.15eV/atom,-3.12eV/atom以及-1.68eV/atom,同时计算得到δ-Fe/TiN、δ-Fe/TiC、δ-Fe/ZrN三个界面的界面能分别为1.08J/m~2,1.09J/m~2,1.14J/m~2。通过对比上述吸附能及界面能可以得出如下结论:TiN促进δ-Fe形核能力最强,TiC次之,ZrN最弱。
通过对包括初始钛含量、氮气分压、反应时间以及冷却方式在内制备Fe-Ti-N中间合金的工艺参数进行优化,获得一组最佳制备工艺参数:反应温度为1600℃,初始钛含量为5wt.%,炉内氮气分压为0.06MPa,刚玉管所通氮气气体流量为400ml/min,原位反应总时间为10min,冷却方式为随炉冷却。
应用Fe-Ti-N中间合金细化工业纯铁凝固组织的实验结果表明,向工业纯铁中添加2wt.%含量的Fe-Ti-N中间合金后细化效果明显,细化前后工业纯铁凝固组织中等轴晶区比例由30%提高至50%,等轴晶区平均晶粒尺寸由700μm减小至400μm。
研究Fe-Ti-N中间合金添加量、添加Fe-Ti-N中间合金时熔体的温度以及添加Fe-Ti-N中间合后的保温静置时间等3个工艺参数对409L铁素体不锈钢凝固组织细化效果的影响。借助热力学以及动力学计算对细化实验结果进行分析,研究表明提高Fe-Ti-N中间合金的添加量,降低添加Fe-Ti-N中间合金时的钢液温度以及缩短添加Fe-Ti-N中间合后的保温静置时间有利于提高409L铁素体不锈钢凝固组织中等轴晶区比例以及细化其晶粒尺寸。
通过与直接添加单质Ti以及添加409L铁素体不锈钢自身细化进行对比,证明本研究制备所得Fe-Ti-N中间合金细化效果更加显著。在宝钢50KG真空中频感应炉内进行的中试实验再次验证了Fe-Ti-N中间合金对409L铁素体不锈钢凝固组织的细化作用。研究表明Fe-Ti-N中间合金的添加并没有引起凝固组织晶界处第二相颗粒以及有害元素的偏聚。
Under traditional technical conditions, continuous casting steel billet with coarse columnar grains and centerline segregation is almost inevitable. Further more, during subsequent processing and heat treatment, the quality of as-cast steel billet is subject to high-temperature cracking and ridging. The key to solve this problem is to refine the solidification microstructure and improve the proportion of equiaxed grain zone. In the presence of effective heterogeneous nucleation sites ahead of the solidifying front, fine equiaxed grains form directly in the melt, so that the equiaxed grain structure may override the inherent columnar grain structure, which, in turn, give rise to hot ductility and hot cracking resistance. In recent year, the beneficial effect of the second phase particles on improving the solidification microstructure has been highlighted and recognized. At present, there is several heterogeneous nucleation mechanism ofδ-Fe, however, they are controversial and disagree with the experimental phenomena in the grain refinement. Although, no grain refiners are commercially available for steels, as opposed to cast iron, magnesium alloy and aluminum alloy where such remedies widely used to refine the solidification microstructure. Therefore, the exploration of heterogeneous nucleation mechanism ofδ-Fe and the preparation of grain refiner for steel have important practical and theoretical significance.
In this thesis, the surface properties of TiN and the adsorption and stacking sequence of Fe atoms on the TiN surface were revealed through computer simulation using first-principles calculations and ab-initio molecular dynamics simulations, which will contribute to the understanding of heterogeneous nucleation mechanism ofδ-Fe. The nucleant potencies of TiN, TiC and ZrN particles were also analyzed, which is beneficial to provide theoretical basis for choosing the best heterogeneous nucleation sites forδ-Fe. Meanwhile, a preparation method of grain refiner for 409L ferritic stainless steel has been put forward. The Fe-Ti-N master alloy has been synthesized by reaction of Fe-Ti melts with nitrogen gas. The processing parameters of preparation of the Fe-Ti-N master alloy have been optimized and the grain refinement performance of the Fe-Ti-N master alloy has been tested. The main results are listed as follows:
Four kinds of low-index surfaces of TiN have been studied by means of the first-principles calculations, it appears that 5, 11, 13, and 11 layers are thick enough to make interlayer distance converge and thus assure the bulk-like interior for (001), (110), Ti-and N-terminated(111)surfaces, respectively. The surface energy of the (001) surface is the lowest among all surfaces over most range of the nitrogen chemical potential, so that the (001) surface is thermodynamically more favorable than other surfaces.
The three kinds of adsorption mold of atomic Fe-Ti(001) surface was investigated by dynamics simulation, it was found that the N site is more preferable than Ti and bridge sites for Fe atom. After the configurations of the threeδ-Fe/TiN initial interfaces have been fully relaxed, it was found that both of the configurations of the Fe-Ti type and the Fe-bridge type ofδ-Fe/TiN interface has been transformed into Fe-N typeδ-Fe/TiN interface after configuration relaxation, which means that the Fe-N typeδ-Fe/TiN interface is more stable than other interfaces.
The degrees of difficulties for the Fe atomic adsorption and for theδ-Fe heterogeneous nucleation on the surface of TiN, TiC and ZrN have been investigated using ab-initio molecular dynamics simulations in a energy sense. The calculation results shows that the adsorption energies of Fe atom on TiN(001), TiC(001) and ZrN(001) surface are -3.15eV/atom ,-3.12eV/atom and -1.68eV/atom, respectively. The interface energies of forδ-Fe/TiN,δ-Fe/TiC andδ-Fe/ZrN interface are 1.08J/m~2,1.09J/m~2 and 1.14J/m~2, respectively. By comparing the adsorption energy and the interfacial energy, it can be concluded that the nucleant potency of TiN onδ-Fe is the strongest, followed by TiC, ZrN is the weakest.
By optimizing the Fe-Ti-N master alloy preparation parameters including initial Ti content, nitrogen partial pressure, reaction time, cooling method and so on, a set of optimally preparation parameters has been obtained: reaction temperature is 1600℃, initial Ti content is 5wt.%, the nitrogen partial pressure in the furnace is 0.06Mpa, the gas flow rate of nitrogen through corundum tube is 400ml/min, the total reaction time is 10min, the cooling method is cooling within the furnace.
The grain refinement experiments of the Fe-Ti-N master alloy on solidification structure of industry pure iron has been carried out. 2wt.% Fe-Ti-N master alloy has been added into the industry pure iron and the gain refinement performance is clear, the proportion of equiaxed grain zone increases from 30% to 50%, and the average equiaxed grain size decreases from 700μm to 400μm.
In order to test the grain refinement performance of the Fe-Ti-N master alloy on solidification structure of 409L ferritic stainless steel, three processing parameters including the addition level, the melts temperature, have been tested. The mechanisms of these experimental phenomena have been analyzed in terms of thermodynamics and kinetics. It was found that the shows that decrease the addition level, lower the melts temperature, decrease the thermal holding time, have a significant impact on refining the grain size and improving the proportion of equiaxed grain zone of the as-cast solidification structure of 409L ferritic stainless steel.
In order to investigate the feasibility of the grain refinement effectiveness of the Fe-Ti-N master alloy, some reference heats were done with addition of 409L ferritic stainless steel and with addition of elemental Ti. It was found that the addition of Fe-Ti-N master alloy caused a substantially greater refinement effect than that obtained through addition of 409L ferritic stainless steel or elemental Ti. Meanwhile, a group of pilot experiments have been carried out on 50KG castings at Baoshan Iron and Steel Corporation, the validity of refinement effectiveness of the Fe-Ti-N master alloy on the 409L ferritic stainless steel solidification structure has been confirmed. Furthermore, it was found that there was no segregation of the second-phase particles and the harmful elements on the grain boundary as a result of the Fe-Ti-N master alloy addition.
本论文通过计算机模拟技术采用第一性原理方法以及从头算分子动力学方法从原子尺度揭示了TiN的表面性质以及Fe原子在TiN表面通过吸附堆垛规律的科学问题,为δ-Fe异质形核行为的实验现象提供了理论解释。阐明了δ-Fe在TiN、TiC及ZrN上异质形核能力的差异,为δ-Fe最佳异质形核核心的选择提供了理论依据。同时,提出409L铁素体不锈钢晶粒细化剂的制备工艺。采用Fe-Ti合金熔体与氮气原位反应制备出含有弥散分布TiN颗粒的Fe-Ti-N中间合金,并对制备Fe-Ti-N中间合金的工艺参数进行优化以及对其细化效果进行了检验。
取得以下主要研究结果:
对4种TiN低指数表面的第一性原理计算表明,(001),(110),Ti终止以及N终止(111)面分别在具有5,11,13,以及11层原子结构时收敛即表面构型内部具有体相特征;(001)面在绝大部分N化学势区间内表面能最低稳定性最好。
通过对3种Fe原子在TiN(001)表面吸附初始构型进行分子动力学模拟,研究表明高温下,Fe原子在TiN(001)面上的最佳吸附位置在N原子上方。研究发现3种δ-Fe/TiN初始界面构型经过充分结构弛豫后,Fe-Ti型以及Fe-bridge型的δ-Fe/TiN界面经过结构弛豫后均转变为Fe-N型δ-Fe/TiN界面构型,说明Fe-N型δ-Fe/TiN界面结构最稳定。
借助从头算分子动力学方法从能量的角度对Fe原子在TiN,TiC以及ZrN表面吸附以及δ-Fe在TiN,TiC以及ZrN表面异质形核的难易程度进行研究。计算结果表明Fe原子在TiN(001),TiC(001)以及ZrN(001)面上的吸附能分别为-3.15eV/atom,-3.12eV/atom以及-1.68eV/atom,同时计算得到δ-Fe/TiN、δ-Fe/TiC、δ-Fe/ZrN三个界面的界面能分别为1.08J/m~2,1.09J/m~2,1.14J/m~2。通过对比上述吸附能及界面能可以得出如下结论:TiN促进δ-Fe形核能力最强,TiC次之,ZrN最弱。
通过对包括初始钛含量、氮气分压、反应时间以及冷却方式在内制备Fe-Ti-N中间合金的工艺参数进行优化,获得一组最佳制备工艺参数:反应温度为1600℃,初始钛含量为5wt.%,炉内氮气分压为0.06MPa,刚玉管所通氮气气体流量为400ml/min,原位反应总时间为10min,冷却方式为随炉冷却。
应用Fe-Ti-N中间合金细化工业纯铁凝固组织的实验结果表明,向工业纯铁中添加2wt.%含量的Fe-Ti-N中间合金后细化效果明显,细化前后工业纯铁凝固组织中等轴晶区比例由30%提高至50%,等轴晶区平均晶粒尺寸由700μm减小至400μm。
研究Fe-Ti-N中间合金添加量、添加Fe-Ti-N中间合金时熔体的温度以及添加Fe-Ti-N中间合后的保温静置时间等3个工艺参数对409L铁素体不锈钢凝固组织细化效果的影响。借助热力学以及动力学计算对细化实验结果进行分析,研究表明提高Fe-Ti-N中间合金的添加量,降低添加Fe-Ti-N中间合金时的钢液温度以及缩短添加Fe-Ti-N中间合后的保温静置时间有利于提高409L铁素体不锈钢凝固组织中等轴晶区比例以及细化其晶粒尺寸。
通过与直接添加单质Ti以及添加409L铁素体不锈钢自身细化进行对比,证明本研究制备所得Fe-Ti-N中间合金细化效果更加显著。在宝钢50KG真空中频感应炉内进行的中试实验再次验证了Fe-Ti-N中间合金对409L铁素体不锈钢凝固组织的细化作用。研究表明Fe-Ti-N中间合金的添加并没有引起凝固组织晶界处第二相颗粒以及有害元素的偏聚。
Under traditional technical conditions, continuous casting steel billet with coarse columnar grains and centerline segregation is almost inevitable. Further more, during subsequent processing and heat treatment, the quality of as-cast steel billet is subject to high-temperature cracking and ridging. The key to solve this problem is to refine the solidification microstructure and improve the proportion of equiaxed grain zone. In the presence of effective heterogeneous nucleation sites ahead of the solidifying front, fine equiaxed grains form directly in the melt, so that the equiaxed grain structure may override the inherent columnar grain structure, which, in turn, give rise to hot ductility and hot cracking resistance. In recent year, the beneficial effect of the second phase particles on improving the solidification microstructure has been highlighted and recognized. At present, there is several heterogeneous nucleation mechanism ofδ-Fe, however, they are controversial and disagree with the experimental phenomena in the grain refinement. Although, no grain refiners are commercially available for steels, as opposed to cast iron, magnesium alloy and aluminum alloy where such remedies widely used to refine the solidification microstructure. Therefore, the exploration of heterogeneous nucleation mechanism ofδ-Fe and the preparation of grain refiner for steel have important practical and theoretical significance.
In this thesis, the surface properties of TiN and the adsorption and stacking sequence of Fe atoms on the TiN surface were revealed through computer simulation using first-principles calculations and ab-initio molecular dynamics simulations, which will contribute to the understanding of heterogeneous nucleation mechanism ofδ-Fe. The nucleant potencies of TiN, TiC and ZrN particles were also analyzed, which is beneficial to provide theoretical basis for choosing the best heterogeneous nucleation sites forδ-Fe. Meanwhile, a preparation method of grain refiner for 409L ferritic stainless steel has been put forward. The Fe-Ti-N master alloy has been synthesized by reaction of Fe-Ti melts with nitrogen gas. The processing parameters of preparation of the Fe-Ti-N master alloy have been optimized and the grain refinement performance of the Fe-Ti-N master alloy has been tested. The main results are listed as follows:
Four kinds of low-index surfaces of TiN have been studied by means of the first-principles calculations, it appears that 5, 11, 13, and 11 layers are thick enough to make interlayer distance converge and thus assure the bulk-like interior for (001), (110), Ti-and N-terminated(111)surfaces, respectively. The surface energy of the (001) surface is the lowest among all surfaces over most range of the nitrogen chemical potential, so that the (001) surface is thermodynamically more favorable than other surfaces.
The three kinds of adsorption mold of atomic Fe-Ti(001) surface was investigated by dynamics simulation, it was found that the N site is more preferable than Ti and bridge sites for Fe atom. After the configurations of the threeδ-Fe/TiN initial interfaces have been fully relaxed, it was found that both of the configurations of the Fe-Ti type and the Fe-bridge type ofδ-Fe/TiN interface has been transformed into Fe-N typeδ-Fe/TiN interface after configuration relaxation, which means that the Fe-N typeδ-Fe/TiN interface is more stable than other interfaces.
The degrees of difficulties for the Fe atomic adsorption and for theδ-Fe heterogeneous nucleation on the surface of TiN, TiC and ZrN have been investigated using ab-initio molecular dynamics simulations in a energy sense. The calculation results shows that the adsorption energies of Fe atom on TiN(001), TiC(001) and ZrN(001) surface are -3.15eV/atom ,-3.12eV/atom and -1.68eV/atom, respectively. The interface energies of forδ-Fe/TiN,δ-Fe/TiC andδ-Fe/ZrN interface are 1.08J/m~2,1.09J/m~2 and 1.14J/m~2, respectively. By comparing the adsorption energy and the interfacial energy, it can be concluded that the nucleant potency of TiN onδ-Fe is the strongest, followed by TiC, ZrN is the weakest.
By optimizing the Fe-Ti-N master alloy preparation parameters including initial Ti content, nitrogen partial pressure, reaction time, cooling method and so on, a set of optimally preparation parameters has been obtained: reaction temperature is 1600℃, initial Ti content is 5wt.%, the nitrogen partial pressure in the furnace is 0.06Mpa, the gas flow rate of nitrogen through corundum tube is 400ml/min, the total reaction time is 10min, the cooling method is cooling within the furnace.
The grain refinement experiments of the Fe-Ti-N master alloy on solidification structure of industry pure iron has been carried out. 2wt.% Fe-Ti-N master alloy has been added into the industry pure iron and the gain refinement performance is clear, the proportion of equiaxed grain zone increases from 30% to 50%, and the average equiaxed grain size decreases from 700μm to 400μm.
In order to test the grain refinement performance of the Fe-Ti-N master alloy on solidification structure of 409L ferritic stainless steel, three processing parameters including the addition level, the melts temperature, have been tested. The mechanisms of these experimental phenomena have been analyzed in terms of thermodynamics and kinetics. It was found that the shows that decrease the addition level, lower the melts temperature, decrease the thermal holding time, have a significant impact on refining the grain size and improving the proportion of equiaxed grain zone of the as-cast solidification structure of 409L ferritic stainless steel.
In order to investigate the feasibility of the grain refinement effectiveness of the Fe-Ti-N master alloy, some reference heats were done with addition of 409L ferritic stainless steel and with addition of elemental Ti. It was found that the addition of Fe-Ti-N master alloy caused a substantially greater refinement effect than that obtained through addition of 409L ferritic stainless steel or elemental Ti. Meanwhile, a group of pilot experiments have been carried out on 50KG castings at Baoshan Iron and Steel Corporation, the validity of refinement effectiveness of the Fe-Ti-N master alloy on the 409L ferritic stainless steel solidification structure has been confirmed. Furthermore, it was found that there was no segregation of the second-phase particles and the harmful elements on the grain boundary as a result of the Fe-Ti-N master alloy addition.
引文
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