【作者】 张继祥；

【导师】 孙胜；

【作者基本信息】 山东大学 ， 材料科学与工程， 2006， 博士

【摘要】 材料科学和计算机技术的进步，使得材料研究的性质正在发生变化。随着材料的计算机模型化和仿真技术的发展，材料研究正从定性描述进入定量描述阶段。由此，一些学者提出了“材料设计”的概念，从材料组分、微观结构出发，借助计算机计算，估计材料的性质，并选定控制材料微观结构和性质的合成方法，以便生成满足应用要求的功能材料。由于材料微观组织对其性能起着决定性的作用，微观组织设计成为材料设计的一个重要层次。通过组织及其演变过程的建模和可视化仿真实现退火过程微观组织设计，可以更好的认知和控制退火组织，优化退火工艺，开发高性能材料。因此，冷变形金属再结晶退火过程微观组织结构的模拟具有重要的理论意义和使用价值。 Monte Carlo Potts模型(简称MC Potts模型)具有可分析复杂组织和可视化仿真等能力，本文采用MC Potts模型作为模拟的工具，研究的重点在于计算机模型的建立和组织模拟关键技术的研究：从MC基础理论、模型应用研究入手，结合退火过程中形核、再结晶和晶粒长大物理冶金基础，对现有MC模拟模型进行改进，提出了新的二维再结晶、晶粒长大MC Potts模型、新的再结晶形核模型和实时计算模型；系统地研究了退火过程组织演变计算机模拟和仿真的关键技术；应用以上改进模型和计算机关键技术编写了一个等温退火过程组织模拟的核心程序，模拟超低碳高强度烘烤硬化钢板(ELC-BH钢板)连续退火过程，并与实验结果作了对照。 MC方法是以概率和统计学的理论、方法为基础的一种数值计算方法。它将所求解问题转换成事件概率模型，用计算机实现抽样，得到这个事件出现的频率，或者事件的概率平均值，并用它们作为问题的解。在热力学研究领域，Metropolis方法是正则系统中最为有效的抽样方法。本文采用Metropolis抽样方法作为退火组织模拟解决问题的方法，其中，微观状态的转变几率w的设计和细微平衡条件建立是实现Metropolis抽样的关键，是组织模拟建模的基本研究内容。 Ising模型和Potts模型是MC方法应用于热力学过程的两个基础模型。Ising模型是描述铁磁体自旋状态的两态物理图样模型，Potts模型是解决多态问题的物理图样模型。Potts模型和通过Metropolis抽样的MC方法构成退火更多还原

【Abstract】 The advancement of material science and computer technique is changing the research manners of material science, so that more and more quantitative investigation manners will be adopted rather than qualitative investigation manners usually used today along with the developments of computer models and emulation techniques. Accordingly a concept of ’Material by Design’ was brought forward. Base on view of Material by Design, we can preestimate material capabilities, optimize manufacturing techniques, control microscopic structures and obtain some wishful materials by the aid of computer. Because the material microstructure determines its mechanical properties and physical properties, microstructure design would become an important domain in Material by Design. By the simulation and visual emulation of annealing microstructure, the microstructure design could be realized, then we can cognize and control the annealing microstructure, optimize the process design of annealing, exploit superior characteristic materials.In this paper, Monte Carlo Potts model (MC Potts model) is adopted as simulating tool considering its ability of analyzing complicated microstructure and visual image emulation, and computer modeling and key computer emulation technology research are main research tasks. A new 2-D recrystallization MC Potts model, a new 2-D grain growth MC Potts model, a new nucleating model and a new real time calculation model are founded base on the physico metallurgy of annealing. A series of key computer emulation technologies of MC simulation are studied in detail. According to the new models and key technologies above, a core computer program is compiled to simulate the continuous annealing procedure of extra-low carbon and high strength bake-harkening steel sheet(ELC-BH steel sheet). Finally, the simulating results are compared with that of ELC-BH steel sheet annealing experiment.MC simulation method is a numerical calculation technique founded on probability and statistics theories. First, a probability model of special events associating to the investigated subject is established, then a computer sampling plan is determined, finally by means of the sampling plan, the occurrence frequencies of the events or their average probability are derived as solutions of the subject investigated.Metropolis sampling plan is used as the resolution tool for annealing microstructure simulation in which design of transition probability w and mic-equilibrium condition are core tasks.In thermodynamics field, the MC technique is used by means of two basic models, i.e. Ising model and Potts model. Ising model is a two state image model used as a means of solving the spin of ferromagnetism, and Potts model is multi-state image model used as a更多还原