计及级联内缺陷空间关联的团簇动力学模拟

doi:10.19596/j.cnki.1001-246x.7904

计算物理 ›› 2019, Vol. 36 ›› Issue (5): 586-594.DOI: 10.19596/j.cnki.1001-246x.7904

计及级联内缺陷空间关联的团簇动力学模拟

唐攀飞^1,2, 郑淇蓉^1,2, 李敬文^1,3, 魏留明^1,3, 张传国¹, 李永钢^1,2, 曾雉^1,2

1. 中国科学院固体物理研究所材料物理重点实验室, 安徽合肥 230031;
2. 中国科学技术大学科学岛分院, 安徽合肥 230031;
3. 河南大学物理与电子学院计算材料研究所, 河南开封 475004

收稿日期:2018-05-28 修回日期:2018-07-23 出版日期:2019-09-25 发布日期:2019-09-25
通讯作者: 李永钢,E-mail:ygli@theory.issp.ac.cn;曾雉,E-mail:zzeng@theory.issp.ac.cn
作者简介:唐攀飞(1991-),男,硕士研究生,研究方向为核材料辐照损伤多尺度模拟
基金资助:
国家自然科学基金（11475215，11775254，11534012，11605231）及中国科学院青年创新促进会会员项目（2016386）资助

Cluster Dynamics Modeling with Spatial Correlations in Cascades

TANG Panfei^1,2, ZHENG Qirong^1,2, LI Jingwen^1,3, WEI Liuming^1,3, ZHANG Chuanguo¹, LI Yonggang^1,2, ZENG Zhi^1,2

1. Key Laboratory of Material Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei Anhui 230031, China;
2. Science Island Branch of Graduate School, University of Science and Technology of China, Hefei Anhui 230026, China;
3. Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng Henan 475004, China

Received:2018-05-28 Revised:2018-07-23 Online:2019-09-25 Published:2019-09-25

摘要/Abstract

摘要： 团簇动力学（CD）是一种快速模拟材料辐照损伤长时间动力学演化方法.基于平均场速率理论的CD不考虑级联内的缺陷空间关联效应.而实体动力学蒙特卡罗（OKMC）模型虽然考虑空间关联效应，但受到时间尺度和辐照剂量的限制.将模拟粒子初级辐照级联缺陷分布的Monte Carlo模型（IM3D）与OKMC基于常数时间退火方法进行耦合，有效计及级联内的缺陷空间关联性，作为CD模型的有效辐照产生项，建立计及空间关联效应的团簇动力学模型（CD-SC）.结果表明：CD-SC模拟的辐照损伤结果与长时间OKMC结果吻合.有助于提高典型辐照条件下核材料长时间辐照损伤的多尺度模型的准确度和效率.

关键词: 空间关联性, 团簇动力学, 辐照损伤, 多尺度模型

Abstract: Cluster dynamics (CD) is a fast method for simulating long-term defect evolution in materials under irradiation. However, CD models based on mean-field rate theory do not account for spatial correlations between defects/clusters in cascades. Object kinetic Monte Carlo (OKMC) models take intrinsically account of defect spatial correlations, but they are limited by time scale and irradiation dose. A CD model with spatial correlation effect, termed as CD-SC, is developed based on a simple constant-time annealing method to determine CD source term by coupling Monte Carlo (IM3D) and OKMC (MMonCa) models. It shows that, results by CD-SC match those by full OKMC well. It is helpful for accuracy improvement of sequential multi-scale models of long-term radiation damage under typical irradiation conditions.

Key words: spatial correlations, cluster dynamics, radiation damage, multi-scale modeling

中图分类号:

O469

唐攀飞, 郑淇蓉, 李敬文, 魏留明, 张传国, 李永钢, 曾雉. 计及级联内缺陷空间关联的团簇动力学模拟[J]. 计算物理, 2019, 36(5): 586-594.

TANG Panfei, ZHENG Qirong, LI Jingwen, WEI Liuming, ZHANG Chuanguo, LI Yonggang, ZENG Zhi. Cluster Dynamics Modeling with Spatial Correlations in Cascades[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(5): 586-594.

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计及级联内缺陷空间关联的团簇动力学模拟

Cluster Dynamics Modeling with Spatial Correlations in Cascades

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