金属材料微观组织结构演化的相场法研究
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摘要
金属材料特别是金属结构材料是国民经济的物质基础,在建筑、航空航天等工业领域有广泛应用。随着科学技术的进步,人们对金属材料性能要求越来越高。金属材料的性能与其微观组织结构(简称微结构)密切相关,研究金属材料微结构演化及其影响因素,能够实现精确地控制和设计金属材料微结构以提高金属材料的力学性能。目前,研究材料微结构的方法主要有实验观测与计算机模拟,但仅利用实验手段难以从微观或纳观层次研究材料微结构演化的特征。随着材料科学与计算机技术的飞速发展,借助计算机模拟材料微结构演化及优化材料参数显得尤为重要。在众多研究材料微结构的计算方法中,相场法因具有深刻的物理思想而成为最强有力的计算方法之一。
本论文应用先进的相场法分别从微观尺度和纳观尺度对金属材料微结构演化进行研究。在如下几个方面做出了创新工作：(1)针对变形合金不同变形区域的特征和体系储存能分布不均匀的特点,分别引入反映不同变形区域的储存能分布的权重因子和变形区域的特征状态因子,构造了多态自由能函数(MSFE),提出了多态相场(MSPF)模型；(2)将MSPF模型应用于AZ31镁合金的再结晶形核与长大过程以及亚晶结构的演化过程,并引入权重概率分布来反映晶粒双尺寸分布,取得明显效果；(3)构建了具有无限大温度梯度且在热区内温度均匀的移动热区相场模型来研究单相多晶材料在定向退火条件下柱状晶的形成过程。(4)研究了外力作用下纳米晶材料中位错与晶界相互作用的细节、运动规律以及纳米级微裂纹的扩展特征。经系统的研究和探索,取得的主要结果与结论如下：
1.将MSPF模型应用于AZ31镁合金再结晶退火过程,得到的动力学规律符合JMAK理论,所得Avrami曲线可近似看成为直线,Avrami指数随变形量的增加而降低。变形程度大的合金,储存能释放的速率快,完成静态再结晶过程所需的时间就短,所得结果与已有的理论结果和实验结果相符。
2.对AZ31镁合金中亚晶结构演化过程的研究发现：在储存能较高的区域(如晶界附近),亚晶较细小,分布较密集；在再结晶过程中,亚晶密度高的区域最先出现亚晶合并和吞噬现象,并通过该机制使再结晶晶粒形核和长大；而在变形晶粒内部,亚晶分布较均匀且数量较少,尺度较大,亚晶合并长大的速率较慢。再结晶晶粒尺寸的权重概率分布表明,变形量较大的合金,晶粒尺寸较快地增大,完成再结晶所需时间较短。
3.对定向退火过程中晶粒长大的研究发现：降低热区移动速率、增加热区宽度、增加热区温度和减小初始晶粒尺寸,都有利于柱状晶结构的形成及其连续向前扩展。第二相颗粒对柱状晶的产生有显著的抑制作用,抑制效果随着第二相颗粒体积分数的增加和第二相颗粒尺寸的减小而增强。
4.纳米晶变形过程的模拟结果揭示了晶界是位错源,不仅能够产生位错、发射位错,而且能够吸收位错。随着温度的降低,位错的主要运动方式由攀移变成滑移；在攀移受阻时,容易导致应力分布不均匀,位错分离不协调。在研究纳米多晶变形过程中发现晶界迁移、、晶粒旋转、晶界为了释放弹性畸变能而变成锯齿状、位错在晶界处形核并发射等变形行为。温度升高有利于晶粒旋转和晶界迁移,但不利于位错传播。随着晶粒尺寸增加,晶粒旋转和晶界迁移能力均减弱。
5.对韧性金属材料中纳米级微裂纹的研究发现：对于双轴拉伸,当应变达到临界值后裂纹在扩展过程中会发生分叉现象。裂纹在扩展过程中体系能量不断降低；温度较高时,裂纹扩展更快且分叉较多。在裂纹扩展过程中容易出现若干与主裂纹断开的孤立的微小空洞,这些微小空洞将成为新裂纹的萌生之地。
本论文所得结论为从微纳观层次对金属材料的改性设计和揭示金属材料变形损伤的微观机制具有重要的参考价值,对抗疲劳断裂、提高金属材料的使用寿命也有科学的指导作用。
Metallic materials, especially structural metallic materials, as the material basis of national economy, have been widely used in construction, aerospace and other industrial fields. With the development of science and technology, people have higher and higher requirements on metallic materials properties which are closely related to their microstructures. The study on microstructure evolution in metallic materials and the corresponding influencing factors can help microstructure design in order to improve the mechanical properties of metallic materials. At present, the major study approaches to the material microstructure are experimental observation and computer simulation. Only by experimental measures it is difficult to study the characteristics of microstructure evolution in materials from the micro or nano level. With the rapid development of material science and computer technology, the aid of computer simulations to predict microstructure evolution in materials and optimize the material parameter is particularly important. In numerous computer simulation methods for the study of material microstructure, the phase field (PF) method becomes one of the most powerful ones due to its profound physical thought.
In this dissertation, the microstructure evolution in metal materials is studied from microscale and nanoscale by the PF method, and the innovation works are summarized as follows:Firstly, aiming at the characteristics of different deformation regions and inhomogeneous distribution of the stored energy model in deformed alloy, a multi-state free energy (MSFE) function is established by introducing a weight factor for the stored energy and a characteristics state factor for different deformed regions. And a multi-state phase field (MSPF) model is proposed. Secondly, the MSPF model is applied to the recrystallization nucleation and growth process of AZ31magnesium alloy and the evolution process of the subgrain structure. Then the way of using the weighted frequency distribution to reflect the bimodal grain size distribution is introduced, which has an obvious effect. Thirdly, the moving hot zone PF model with an infinite temperature gradient is built to study the forming process of columnar grain in single-phase polycrystalline materials during the directional annealing. Finally, the dislocation-grain boundary (GB) interactions in detail in nanocrystalline under the action of external force, and the law of motion are studied as well as the extension of the nanoscale microcracks. Through systematic study and exploration, the main results and conclusions are summarized as follows:
(1) The study on the recrystallization process of AZ31magnesium alloy using the MSPF model shows that the dynamic regularity of static recrystallization obtained by simulating is in good accord with the JMAK theory, and the Avrami index decreases with the true strain increasing. The greater the deformation rate for alloy is, the faster the stored energy releases, and the shorter the lasting time of static recrystallization process is. The simulation results here are in agreement with theoretical results and experimental results.
(2) The study on the evolution process of subgrain structure shows that in the regions with higher stored energy, for example, around grain boundaries, there are very dense finer subgrains. The phenomenon of subgrains merging and swallowing appears earliestly in the higher density regions, and through the mechanism it makes recrystallization grain nucleation and growth during recrystallization. While the distribution of subgrains inside the deformation grain is relative uniform with low number density and relative large size, the subgrains merge and grow slowly. The distribution of recrystallized grains obtained by the weighted frequency shows that the grain grows faster and takes shorter time to complete recrystallization for the larger deformed alloy.
(3) The study on grain growth during directional annealing shows that the ease of forming a columnar grain structure and its continued propagation increases while decreasing hot zone velocity and initial grain size, increasing hot zone width and temperature. Second-phase particles (SPPs) dramatically inhibit the generation of columnar grain structure and the inhibitory effect increased with increasing volume fraction of SPPs and decreasing size of SPPs.
(4) In the deformation simulations of nanocrystalline, the simulation results reveal that GBs is the source of dislocation for its production and absorption. The main way of dislocation movement is changed from climb to glide with the decreasing of the temperature. When the climb is blocked, it will readily result in asymmetric stress distribution and discordant dislocation detachment. In the deformation simulations of nano-polycrystalline structure, it confirms the occurrence of various types of deformation behaviors such as GB migration, grain rotation, GB serration due to releasing the elastic strain energy, dislocation nucleation and transmission in the GB. Increasing temperature favors the grain rotation and grain boundary migration while hinders dislocation transmission. It will be difficult for the grain rotation and grain boundary migration when the grain size increases.
(5) The study on nanoscale microcracks in ductile metallic materials shows that crack branching will start if only the strain reaches a critical value for biaxial tension. In crack propagation the system energy decreases continuously. Faster crack propagation and more crack branches are observed at higher temperatures. During crack propagation, around the main cracks there are some disconnect isolated small cavities, which will become new cracks.
The conclusions in this dissertation have a certain reference value for improving the toughness of metallic materials and revealing the deformation damage micromechanism of metallic materials. And they can play a scientific guiding role in resistance to fatigue fracture and improvement of the service life of metallic materials.
本论文应用先进的相场法分别从微观尺度和纳观尺度对金属材料微结构演化进行研究。在如下几个方面做出了创新工作：(1)针对变形合金不同变形区域的特征和体系储存能分布不均匀的特点,分别引入反映不同变形区域的储存能分布的权重因子和变形区域的特征状态因子,构造了多态自由能函数(MSFE),提出了多态相场(MSPF)模型；(2)将MSPF模型应用于AZ31镁合金的再结晶形核与长大过程以及亚晶结构的演化过程,并引入权重概率分布来反映晶粒双尺寸分布,取得明显效果；(3)构建了具有无限大温度梯度且在热区内温度均匀的移动热区相场模型来研究单相多晶材料在定向退火条件下柱状晶的形成过程。(4)研究了外力作用下纳米晶材料中位错与晶界相互作用的细节、运动规律以及纳米级微裂纹的扩展特征。经系统的研究和探索,取得的主要结果与结论如下：
1.将MSPF模型应用于AZ31镁合金再结晶退火过程,得到的动力学规律符合JMAK理论,所得Avrami曲线可近似看成为直线,Avrami指数随变形量的增加而降低。变形程度大的合金,储存能释放的速率快,完成静态再结晶过程所需的时间就短,所得结果与已有的理论结果和实验结果相符。
2.对AZ31镁合金中亚晶结构演化过程的研究发现：在储存能较高的区域(如晶界附近),亚晶较细小,分布较密集；在再结晶过程中,亚晶密度高的区域最先出现亚晶合并和吞噬现象,并通过该机制使再结晶晶粒形核和长大；而在变形晶粒内部,亚晶分布较均匀且数量较少,尺度较大,亚晶合并长大的速率较慢。再结晶晶粒尺寸的权重概率分布表明,变形量较大的合金,晶粒尺寸较快地增大,完成再结晶所需时间较短。
3.对定向退火过程中晶粒长大的研究发现：降低热区移动速率、增加热区宽度、增加热区温度和减小初始晶粒尺寸,都有利于柱状晶结构的形成及其连续向前扩展。第二相颗粒对柱状晶的产生有显著的抑制作用,抑制效果随着第二相颗粒体积分数的增加和第二相颗粒尺寸的减小而增强。
4.纳米晶变形过程的模拟结果揭示了晶界是位错源,不仅能够产生位错、发射位错,而且能够吸收位错。随着温度的降低,位错的主要运动方式由攀移变成滑移；在攀移受阻时,容易导致应力分布不均匀,位错分离不协调。在研究纳米多晶变形过程中发现晶界迁移、、晶粒旋转、晶界为了释放弹性畸变能而变成锯齿状、位错在晶界处形核并发射等变形行为。温度升高有利于晶粒旋转和晶界迁移,但不利于位错传播。随着晶粒尺寸增加,晶粒旋转和晶界迁移能力均减弱。
5.对韧性金属材料中纳米级微裂纹的研究发现：对于双轴拉伸,当应变达到临界值后裂纹在扩展过程中会发生分叉现象。裂纹在扩展过程中体系能量不断降低；温度较高时,裂纹扩展更快且分叉较多。在裂纹扩展过程中容易出现若干与主裂纹断开的孤立的微小空洞,这些微小空洞将成为新裂纹的萌生之地。
本论文所得结论为从微纳观层次对金属材料的改性设计和揭示金属材料变形损伤的微观机制具有重要的参考价值,对抗疲劳断裂、提高金属材料的使用寿命也有科学的指导作用。
Metallic materials, especially structural metallic materials, as the material basis of national economy, have been widely used in construction, aerospace and other industrial fields. With the development of science and technology, people have higher and higher requirements on metallic materials properties which are closely related to their microstructures. The study on microstructure evolution in metallic materials and the corresponding influencing factors can help microstructure design in order to improve the mechanical properties of metallic materials. At present, the major study approaches to the material microstructure are experimental observation and computer simulation. Only by experimental measures it is difficult to study the characteristics of microstructure evolution in materials from the micro or nano level. With the rapid development of material science and computer technology, the aid of computer simulations to predict microstructure evolution in materials and optimize the material parameter is particularly important. In numerous computer simulation methods for the study of material microstructure, the phase field (PF) method becomes one of the most powerful ones due to its profound physical thought.
In this dissertation, the microstructure evolution in metal materials is studied from microscale and nanoscale by the PF method, and the innovation works are summarized as follows:Firstly, aiming at the characteristics of different deformation regions and inhomogeneous distribution of the stored energy model in deformed alloy, a multi-state free energy (MSFE) function is established by introducing a weight factor for the stored energy and a characteristics state factor for different deformed regions. And a multi-state phase field (MSPF) model is proposed. Secondly, the MSPF model is applied to the recrystallization nucleation and growth process of AZ31magnesium alloy and the evolution process of the subgrain structure. Then the way of using the weighted frequency distribution to reflect the bimodal grain size distribution is introduced, which has an obvious effect. Thirdly, the moving hot zone PF model with an infinite temperature gradient is built to study the forming process of columnar grain in single-phase polycrystalline materials during the directional annealing. Finally, the dislocation-grain boundary (GB) interactions in detail in nanocrystalline under the action of external force, and the law of motion are studied as well as the extension of the nanoscale microcracks. Through systematic study and exploration, the main results and conclusions are summarized as follows:
(1) The study on the recrystallization process of AZ31magnesium alloy using the MSPF model shows that the dynamic regularity of static recrystallization obtained by simulating is in good accord with the JMAK theory, and the Avrami index decreases with the true strain increasing. The greater the deformation rate for alloy is, the faster the stored energy releases, and the shorter the lasting time of static recrystallization process is. The simulation results here are in agreement with theoretical results and experimental results.
(2) The study on the evolution process of subgrain structure shows that in the regions with higher stored energy, for example, around grain boundaries, there are very dense finer subgrains. The phenomenon of subgrains merging and swallowing appears earliestly in the higher density regions, and through the mechanism it makes recrystallization grain nucleation and growth during recrystallization. While the distribution of subgrains inside the deformation grain is relative uniform with low number density and relative large size, the subgrains merge and grow slowly. The distribution of recrystallized grains obtained by the weighted frequency shows that the grain grows faster and takes shorter time to complete recrystallization for the larger deformed alloy.
(3) The study on grain growth during directional annealing shows that the ease of forming a columnar grain structure and its continued propagation increases while decreasing hot zone velocity and initial grain size, increasing hot zone width and temperature. Second-phase particles (SPPs) dramatically inhibit the generation of columnar grain structure and the inhibitory effect increased with increasing volume fraction of SPPs and decreasing size of SPPs.
(4) In the deformation simulations of nanocrystalline, the simulation results reveal that GBs is the source of dislocation for its production and absorption. The main way of dislocation movement is changed from climb to glide with the decreasing of the temperature. When the climb is blocked, it will readily result in asymmetric stress distribution and discordant dislocation detachment. In the deformation simulations of nano-polycrystalline structure, it confirms the occurrence of various types of deformation behaviors such as GB migration, grain rotation, GB serration due to releasing the elastic strain energy, dislocation nucleation and transmission in the GB. Increasing temperature favors the grain rotation and grain boundary migration while hinders dislocation transmission. It will be difficult for the grain rotation and grain boundary migration when the grain size increases.
(5) The study on nanoscale microcracks in ductile metallic materials shows that crack branching will start if only the strain reaches a critical value for biaxial tension. In crack propagation the system energy decreases continuously. Faster crack propagation and more crack branches are observed at higher temperatures. During crack propagation, around the main cracks there are some disconnect isolated small cavities, which will become new cracks.
The conclusions in this dissertation have a certain reference value for improving the toughness of metallic materials and revealing the deformation damage micromechanism of metallic materials. And they can play a scientific guiding role in resistance to fatigue fracture and improvement of the service life of metallic materials.
引文
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