Fe-C合金在辐照条件下基体缺陷演化的OKMC模拟

OKMC simulation of matrix defect evolution of Fe-C Alloy under irradiation

本文研究了Fe-C合金中碳元素陷阱对基体缺陷的影响,以及在辐照条件下Fe-C合金中基体缺陷的演化.通过将陷阱复合体参数化后进行实例动态蒙特卡罗(OKMC)建模,从而建立微观计算模拟数据与宏观实验数据之间映射的桥梁.模拟结果验证了碳(C)-空位(Vac)复合体在理想条件下的演化,在较低温度下,复合体主要为C-Vac2.基于复合体陷阱的假设,对Fe-C系统中基体缺陷在辐照条件下的演化进行了模拟.验证了碳空位复合体对基体缺陷有明显的捕获作用.模拟Fe-C系统中基体缺陷在辐照条件下的演化能够得到与实验一致的结果,对比讨论了模拟中使用的有效近似参数对模拟结果的影响,为铁基合金辐照缺陷演化的研究提供了基础支撑.

The effects of carbon traps in Fe-C alloys on matrix defects and the evolutions of matrix defects in Fe-C alloys under irradiation are investigated in this paper.The object kinetic Monte Carlo(OKMC) modeling is used to establish a bridge between the micro-computational simulation data and the macro-experimental data.The simulation results verify the evolution of the carbon(C)-vacancy(Vac) complex under ideal conditions,and at relatively low temperatures,the complex is mainly C-Vac2.Under the assumption of complex traps,the evolution of matrix defects in Fe-C systems under irradiation is simulated in this work.It is verified that the carbon vacancy complex has an obvious trapping effect on matrix defects,and the simulation results of evolution simulation of matrix defects in the Fe-C system under irradiation are consistent with the experimental results.Furthermore,the effective approximate parameters used in the simulation are compared and discussed.The present research can provide a basic support for the research on the evolution of iron-based alloy irradiation defects.