原子动力学蒙特卡洛程序MISA-KMC在反应堆压力容器钢辐照损伤研究中的应用

doi:10.11896/jsjkx.191100045

计算机科学 ›› 2020, Vol. 47 ›› Issue (4): 30-35.doi: 10.11896/jsjkx.191100045

原子动力学蒙特卡洛程序MISA-KMC在反应堆压力容器钢辐照损伤研究中的应用

王栋^1,2, 商红慧², 张云泉^1,2, 李琨^2,3, 贺新福⁴, 贾丽霞⁴

1 大连海洋大学信息工程学院辽宁大连 116023;
2 中国科学院计算技术研究所计算机体系结构国家重点实验室北京100190;
3 中国科学院大学计算机与控制学院北京100190;
4 中国原子能科学研究院北京102413

收稿日期:2019-11-06 出版日期:2020-04-15 发布日期:2020-04-15
通讯作者: 商红慧(shanghonghui@ict.ac.cn)
基金资助:
国家重点研发计划(2017YFB0202302)

Application of Atomic Dynamics Monte Carlo Program MISA-KMC in Study of Irradiation Damage of Reactor Pressure Vessel Steel

WANG Dong^1,2, SHANG Hong-hui², ZHANG Yun-quan^1,2, LI Kun^2,3, HE Xin-fu⁴, JIA Li-xia⁴

1 College of Information Engineering,Dalian Ocean University,Dalian,Liaoning 116023,China;
2 State Key Laboratory of Computer Archintecture,Institute of Computing Technology,Chinese Academy of Sciences,Beijing 100190,China;
3 School of Computer and Control Engineering,University of Chinese Academy of Sciences,Beijing 100190,China;
4 China Institute of Atomic Energy,Beijing 102413,China

Received:2019-11-06 Online:2020-04-15 Published:2020-04-15
Contact: SHANG Hong-hui,born in 1984,Ph.D,associate professor.Her main research interests include the development of the first-principles methods and their applications on the high-performance computer systems.
About author:WANG Dong,born in 1995,postgra-duate.His main research interests include computer application technology and so on.
Supported by:
This work was supported by the National Key Research and Development Program of China (2017YFB0202302)

摘要/Abstract

摘要： 材料科学领域的快速发展,使得核材料(反应堆压力容器钢)微观结构在受到强辐射时产生辐照损伤的问题成为了重点研究对象。采用动力学蒙特卡洛方法,可以模拟反应堆压力容器钢中溶质析出行为。为了给研究核材料在长期服役后微观结构演化及性能变化提供理论依据,文中介绍了自主开发的MISA-KMC程序的并行策略及大规模测试结果。在验证程序正确性的基础上,利用MISA-KMC程序研究了反应堆压力容器钢中多种溶质原子的析出过程。结果表明,经过长时间演化,溶质原子会发生聚集,形成富Cu团簇,富Cu团簇是引发反应堆压力容器钢脆化的主要微观结构之一。MISA-KMC程序模拟结果的准确性、可支持模拟规模大小以及模拟元素的多样化,为后续的材料性能变化研究提供了保障。

关键词: 动力学蒙特卡洛, 辐照脆化, 热老化, 溶质析出

Abstract: With the rapid development of material science,the microstructure of nuclear materials (reactor pressure vessel steel) is subject to radiation damage.The behavior of solute precipitation in reactor pressure vessel steel can be simulated by dynamic monte carlo method.In order to provide theoretical basis for studying the microstructure evolution and performance change of nuclear materials after long-term service,this paper introduced the parallel strategy and large-scale test results of MISA-KMC program developed by ourselves.Based on the correctness of the program,the precipitation process of solute atoms in reactor pressure vessel steel was studied by MISA-KMC program.The results show that,after a long period of evolution,solute atoms will aggregate to form Cu-rich clusters,which is one of the main microstructure leading to the embrittlement of steel in the reactor pressure vessel.The accuracy of the simulation results of MISA-KMC program,the size of the simulation that can be supported,and the diversity of simulation elements provide a guarantee for the subsequent research on material performance changes.

Key words: Irradiation embrittlement, Kinetic monte carlo, Solute precipitation, Thermal aging

中图分类号:

TP311.52

王栋, 商红慧, 张云泉, 李琨, 贺新福, 贾丽霞. 原子动力学蒙特卡洛程序MISA-KMC在反应堆压力容器钢辐照损伤研究中的应用[J]. 计算机科学, 2020, 47(4): 30-35. https://doi.org/10.11896/jsjkx.191100045

WANG Dong, SHANG Hong-hui, ZHANG Yun-quan, LI Kun, HE Xin-fu, JIA Li-xia. Application of Atomic Dynamics Monte Carlo Program MISA-KMC in Study of Irradiation Damage of Reactor Pressure Vessel Steel[J]. Computer Science, 2020, 47(4): 30-35. https://doi.org/10.11896/jsjkx.191100045

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原子动力学蒙特卡洛程序MISA-KMC在反应堆压力容器钢辐照损伤研究中的应用

Application of Atomic Dynamics Monte Carlo Program MISA-KMC in Study of Irradiation Damage of Reactor Pressure Vessel Steel

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