初始离位原子能量对Fe辐照损伤的分子动力学模拟研究

辐射防护 ›› 2024, Vol. 44 ›› Issue (5): 518-523.

初始离位原子能量对Fe辐照损伤的分子动力学模拟研究

张文利¹, 刘成威^2,3, 魏少翀^2,3, 邹扬^2,3, 刘省勇¹, 史经灿^2,3, 陈国星^2,3

1.大亚湾核电运营管理有限责任公司,广东深圳 518124;
2.苏州热工研究院有限公司,江苏苏州 215004;
3.国家核电厂安全及可靠性工程技术研究中心,江苏苏州 215000

收稿日期:2024-01-29 出版日期:2024-09-20 发布日期:2024-11-05
通讯作者: 陈国星。E-mail:meguoxing@foxmail.com
作者简介:张文利(1974—),男,1997年毕业于华中理工大学电厂热能动力工程(核电)专业,高级工程师。E-mail: zhangwenli@cgnpc.com.cn
基金资助:
江苏省自然科学基金(BK20211079)资助。

Molecular dynamics simulation of Primary Knock-on Atom energy on Fe irradiation damage

ZHANG Wenli¹, LIU Chengwei^2,3, WEI Shaochong^2,3, ZOU Yang^2,3, LIU Shengyong¹, SHI Jingcan^2,3,CHEN Guoxing^2,3

1. Daya Bay Nuclear Power Operations and Management Co. Ltd., Guangdong Shenzhen 518124;
2. Suzhou Nuclear Power Research Institute Co. Ltd., Jiangsu Suzhou 215004;
3. National Engineering Research Center for Nuclear Power Plant Safety & Reliability, Jiangsu Suzhou 215000

Received:2024-01-29 Online:2024-09-20 Published:2024-11-05

摘要/Abstract

摘要： 在高能辐照环境下,核电站结构材料会产生内部缺陷,影响材料的服役性能。采用分子动力学方法模拟Fe在辐照环境下的级联碰撞过程和初始离位原子(PKA)能量对辐照损伤缺陷的影响。研究结果表明:Fe的级联碰撞过程分为三个阶段,弗朗克尔(Frenkel)缺陷对数量到达峰值后发生缺陷复合,导致缺陷对数量迅速降低,并趋于稳定。随着PKA能量的增加,Frenkel缺陷对在峰值和稳定状态时的数量越多,并且缺陷复合率越高。同时,随着PKA能量的增加,间隙原子团簇和空位团簇的团簇尺寸越大,其对应的团簇数量越多。因此,通过模拟Fe的辐照损伤过程,为高能辐照环境下材料的辐照损伤情况提供预测,对材料的服役寿命提供理论指导。

关键词: Fe, 辐照损伤, 分子动力学, Frenkel缺陷对, PKA能量

Abstract: In the high-energy irradiation environment, the structural materials of nuclear power plant could produce internal defects, which will affect the service performance. In this paper, molecular dynamics method is used to simulate the cascade collision process of Fe in irradiation environment and the effect of PKA (Primary Knock-on Atom) energy on irradiation damage defects. The results show that the cascade collision process of Fe is divided into three stages, the number of Frenkel defect pairs first reaches the peak and then recombines, resulting in a rapid decrease in the number of defect pairs and finally a tend to be stable. With the increase of PKA energy, the higher the number of Frenkel defect pairs in peak and stable states, the higher the defect recombination ratio. Meanwhile, with the increase of PKA energy, the larger the cluster size of interstitial clusters and vacancy clusters, the more the number of corresponding clusters. Therefore, the radiation damage process of Fe can be used to predict the radiation damage of materials under high-energy radiation environment and provide theoretical guidance for the service life of materials.

Key words: Fe, irradiation damage, molecular dynamics, Frenkel pairs, PKA energy

中图分类号:

TL375.6

张文利, 刘成威, 魏少翀, 邹扬, 刘省勇, 史经灿, 陈国星. 初始离位原子能量对Fe辐照损伤的分子动力学模拟研究[J]. 辐射防护, 2024, 44(5): 518-523.

ZHANG Wenli, LIU Chengwei, WEI Shaochong, ZOU Yang, LIU Shengyong, SHI Jingcan,CHEN Guoxing. Molecular dynamics simulation of Primary Knock-on Atom energy on Fe irradiation damage[J]. RADIATION PROTECTION, 2024, 44(5): 518-523.

参考文献

[1] 曾毅, 孙院军, 安耿, 等. 核反应堆用钼铼合金结构材料研究进展[J]. 粉末冶金技术, 2023, 41(4): 307-314.
ZENG Yi, SUN Yuanjun, AN Geng, et al. Research progress of Mo-Re alloy structural materials used for nuclear reactors[J]. Power Metallurgy Technology, 2023, 41(4): 307-314.
[2] LU H Y, TANG C B, LI Y M, et al. Simulation investigation on behavior evolutions of fuel element in heat pipe reactor[J]. Nuclear Power Engineering, 2019, 40(S2): 82-87.
[3] 郑越, 卢可可, 袁炜, 等. B4C/6061Al复合材料在辐照环境中的老化行为[J]. 腐蚀与防护, 2020, 41(9): 45-49.
ZHENG Yue, LU Keke, YUAN Wei, et al. Aging behavior of B4C/6061Al composite materials under irradiation conditions[J]. Corrosion & Protection, 2020, 41(9): 45-49.
[4] 陈婉琦, 李馨楠, 李恺伦, 等. 钨在不同损伤程度氦离子辐照后的力学性能变化[J]. 机械工程材料, 2022, 46(4): 26-31.
CHEN Wanqi, LI Xinnan, LI Kaklun, et al. Mechanical property changes of tungsten after helium ion irradiation with different damage degree[J]. Materials for Mechanical Engineering, 2022, 46(4): 26-31.
[5] 张金钰, 屈启蒙, 王亚强, 等. 金属/高熵合金纳米多层膜的力学性能及其辐照效应研究进展[J]. 金属学报, 2022, 58(11): 1371-1384.
ZHANG Jinyu, QU Qimeng, WANG Yaqiang, et al. Research progress on irradiation effects and mechanical properties of metal/High-Entropy alloy nanostructured multilayers[J]. Acta Metallurgica Sinca, 2022, 58(11): 1371-1384.
[6] FAN Z, Velisa G, JIN K, et al. Temperature-dependent defect accumulation and evolution in Ni-irradiated NiFe concentrated solid-solution alloy[J]. Journal of Nuclear Materials, 2019, 519: 1-9.
[7] ZHANG Y W, Stocks G M, JIN K, et al. Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys[J]. Nature Communications, 2015, 6: 8736.
[8] DIAO H Y, FENG R, Dahmen K A, et al. Fundamental deformation behavior in high-entropy alloys: An overview[J]. Current Opinion in Solid State and Materials Science, 2017, 21(5): 252-266.
[9] ZHANG S, Nordlund K, Djurabekova F, et al. Raditation damage buildup by athermal defect reactions in nickel and concentrated nickel alloys[J]. Materials Research Letters, 2017, 5(6): 433-439.
[10] Granberg F, Nordlund K, Ulah M W, et al. Mechanism of raditon damage reduction in equiatomic multicomponent single phase alloys[J]. Physical Review Letters, 2016, 116(13): 135504.
[11] Do H S, Lee B J. Origin of radiation resistance in multi-principal element alloys[J]. Scientific Reports, 2018, 8(1): 16015.
[12] Stukowski A, Sadigh B, Erhart P, et al. Efficient implementation of the concentration-dependent embedded atom method for molecular-dynamics and Monte-Carlo simulations[J]. Modelling Simulation Materials Science and Engineering, 2009, 17(7): 075005.
[13] 卢焘, 田新, 王继虎. δ相钚-镓合金自辐照损伤的分子动力学模拟[J]. 哈尔滨工程大学学报, 2022, 43(11): 1630-1635.
LU Tao, TIAN Xin, WANG Jihu. Molecular dynamics simulation of the self-irradiation damage in δ plutonium-gallium alloy[J]. Journal of Harbin Engineering University, 2022, 43(11): 1630-1635.
[14] Frenkel D, Smit B. Understanding molecular simulation: from algorithms to applications[M]. San Diego: Academic Press, 1996.
[15] Mendelev M I, HAN S, Srolovitz D J, et al. Development of new interatomic potentials appropriate for crystalline and liquid iron[J]. Philosophical Magazine, 2003, 83(35): 3977-3994.
[16] LU C Y, JIN K, Béland L K, et al. Direct observation of defect range and evolution in ion-irradiated single crystalline Ni and Ni binary alloys[J]. Scientific Reports, 2016, 6: 19994.
[17] GAO F, Bacon D J, Flewitt P E J, et al. A molecular dynamics study of temperature effect on defect production by displacement cascades in α-iron[J]. Journal of Nuclear Materials, 1997, 249(1): 77-86.
[18] Bacon D J, Calder A F, Gao F, et al. Computer simulation of defect production by displacement cascades in metals[J]. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions With Materials and Atoms, 1995, 102(1/4): 37-46.