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本文将纳米晶热力学理论模型中的函数关系引入元胞自动机(CA)仿真算法,建立了金属纳米晶热力学/CA算法相耦合的应用实参数的定量化、可视化计算机仿真模型。并从计算机仿真和实验两个方面系统研究了纳米晶粒组织演变及纳米晶粒长大动力学规律。对纳米晶等温晶粒长大的模拟结果表明纳米晶粒长大指数n不是常数,而是随着纳米晶粒长大过程的进行逐渐增大。对纳米晶变温晶粒长大的模拟研究表明,在一定的中间温度区域,纳米晶发生快速不连续长大。通过系列实验研究了金属纳米晶块体材料的晶粒长大行为,获得了纳米晶粒长大的动力学特征,验证了纳米晶热力学/CA算法耦合仿真模型的正确性。该仿真模型为研究纳米晶材料的热稳定性和晶粒长大行为的控制提供了一种快捷有效的手段。
In this paper, the functional relationship in the theoretical model of nanocrystal thermodynamics is introduced into the CA algorithm. A quantitative and visual computer simulation model is established to simulate the metal nanocrystal thermodynamics / CA algorithm. The evolution of nanocrystalline grain structure and the dynamics of nanocrystalline grain growth are studied systematically from computer simulation and experiment. The simulation results of isothermal grain growth of nanocrystals show that the growth index n of nanocrystals is not constant, but increases with the progress of nanocrystal growth. Simulation studies on the grain growth of nanocrystalline grains show that the nanocrystals grow rapidly and discontinuously at a certain intermediate temperature. The grain growth behavior of bulk metallic nanocrystals was studied through a series of experiments, and the kinetic characteristics of the growth of nanocrystalline grains were obtained. The correctness of the coupled simulation model of thermodynamics / CA algorithm was verified. The simulation model provides a quick and effective method to study the thermal stability and the grain growth behavior of nanocrystalline materials.