核辐照损伤金属材料的大规模KMC模拟

动力学蒙特卡洛方法可用来模拟核反应堆第一壁材料的辐射效应和缺陷扩散,有助于理解和预测材料在辐照损伤下的微观性质和宏观变化。采用同步子域方法实现了空位跃迁过程的并行模拟。通过采用动态更新通信数据和自适应同步时间步长方法,减少通信次数和通信量,在保证准确性的情况下获得了较好并行性能。实验表明,基于同步子域的串行计算比原始串行算法时间缩短60.31%,并行算法在80核时达到39倍加速比。对于大规模问题,算法也表现出很好的并行效率,适用于大规模问题的模拟。

Large-scale kinetic Monte Carlo simulation of metal material under irradiation

Kinetic Monte Carlo (KMC) simulation can be used to simulate the radiation effects and defect diffusion of reactor materials in nuclear power plants, which is helpful to understand and predict how microstructures and mechanical properties evolve under irradiation. We present a parallel simulation method of vacancy diffusion based on synchronous sub-lattice (SL) algorithm. We adopt a dynamic communication data update method and an adaptive time synchronization method to decrease communication frequency and load so as to achieve both accuracy and parallel efficiency. Simulation results show that the serial implementation by the SL algorithm saves the total execution time by 60.31% in comparison with the original algorithm, and the parallel implementation achieves 39X speedup with 80 cores. The algorithm also performs well on large scale problems.