实体动力学蒙特卡罗方法在核材料辐照损伤模拟中的应用

Application of Object Kinetic Monte Carlo Method in Radiation Damage Simulation of Nuclear Material

  • 摘要: 实体动力学蒙特卡罗(OKMC)方法是模拟材料辐照微结构演化的有效工具,能够在保留缺陷空间关联性的前提下处理缺陷的扩散和缺陷之间的相互作用,并且具有足够大的时空尺度,使其模拟结果能够与实验值进行直接对比。本文首先详细地介绍了OKMC方法和模型的构建。然后在不同时空尺度下,通过具体实例介绍了OKMC在缺陷阱吸收强度、级联内退火模拟、反应堆压力容器钢的脆化机理研究、杂质对微结构演化作用、空洞阵列模拟等材料辐照模拟方面的应用,并讨论了OKMC方法的优劣和未来发展可能需要解决的问题。结果表明,OKMC方法具备准确、灵活和大时空尺度的特征,可有效地应用于核材料辐照损伤模拟。另外,算法的并行化、如何解决OKMC方法对事件库的依赖从而使其可模拟更加复杂的系统、如何与其他尺度的方法结合是未来OKMC方法发展所需要克服的挑战。

     

    Abstract: The object Kinetic Monte Carlo (OKMC) method is an effective tool that can simulate evolution of microstructures in irradiated materials. It can deal with defect diffusion and interaction between defects while accounting for the spatial correlation of defects. It has a sufficiently large space-time scale, making it possible to directly compare with experimental observations. In this paper, the OKMC method and model were introduced in detail. Then the application of OKMC in the simulations of irradiated materials was demonstrated by a few examples, including calculation of sink strength, cascade annealing simulation, embrittlement of reactor pressure steels, effect of impurities on the evolution of microstructure, and void lattice formation. At last, advantages and disadvantages of the OKMC method and the issues needed to be addressed in future were discussed. The results show that OKMC method has the characteristics of accuracy, flexibility and large space-time scale, and can be applied effectively in the field of irradiation simulation. Future development of OKMC method should focus on parallelization of the algorithm, applications to complex systems and combination with other methods with different scales.

     

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