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

作　　者：沈子钦 艾德生[1] 吕沙沙 高杰 赖文生 李正操 Shen Zi-Qin;Ai De-Sheng;LüSha-Sha;Gao Jie;Lai Wen-Sheng;Li Zheng-Cao(Nuclear and New Energy Institute,Tsinghua University,Beijing 100084,China;Key Laboratory of Advanced Materials,Ministry of Education,School of Materials Science and Engineering,Tsinghua University,Beijing 100084,China;Key Laboratory of Beam Technology,Ministry of Education,College of Nuclear Science and Technology,Beijing Normal University,Beijing 100875,China)

机构地区：[1]清华大学核能与新能源研究院,北京100084 [2]清华大学材料学院先进材料教育部重点实验室,北京100084 [3]北京师范大学核科学与技术学院射线束技术教育部重点实验室,北京100875

出　　处：《物理学报》2022年第16期417-426,共10页Acta Physica Sinica

基　　金：自然科学基金(批准号:11975135,12005017);国家重点基础研究发展计划(批准号:2020YFB1901800)资助的课题。

摘　　要：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.

关 键 词：实例动态蒙特卡罗 辐照缺陷演化 基体缺陷 铁基合金 

分 类 号：TG141[一般工业技术—材料科学与工程]