Fe-C合金在辐照条件下基体缺陷演化的OKMC模拟

沈子钦; 艾德生; 吕沙沙; 高杰; 赖文生; 李正操

doi:10.7498/aps.71.20220090

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.

关键词:

Abstract

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.

Keywords:

作者及机构信息

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

通信作者: 吕沙沙, lvss@bnu.edu.cn ; 李正操, zcli@tsinghua.edu.cn

基金项目: 自然科学基金(批准号: 11975135, 12005017)和国家重点基础研究发展计划(批准号: 2020YFB1901800)资助的课题.

Authors and contacts

1.
Nuclear and New Energy Institute, Tsinghua University, Beijing 100084, China

2.
Key Laboratory of Advanced Materials, Ministry of Education, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China

3.
Key Laboratory of Beam Technology, Ministry of Education, College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China

Corresponding author: Lü Sha-Sha, lvss@bnu.edu.cn ; Li Zheng-Cao, zcli@tsinghua.edu.cn

Funds: Project supported by Natural Science Foundation (Grant Nos. 11975135, 12005017) and the National Key R&D Program of China (Grant No. 2020YFB1901800)

文章全文 : translate this paragraph

参考文献

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施引文献

图 1 OKMC中的缺陷反应网络

Fig. 1. The networks of defects reaction in OKMC simulation.

下载: 全尺寸图片幻灯片

图 2 碳空位陷阱复合体种类及浓度随空位浓度的演化

Fig. 2. Evolution of carbon-vacancy complexes concentration with the increasing vacancy concentration.

下载: 全尺寸图片幻灯片

图 3 (a)空位团簇数密度和(b)位错环数密度随辐照损伤剂量的演化

Fig. 3. Evolution of number density of (a) vacancy clusters and (b) SIA loops with the increasing dpa.

下载: 全尺寸图片幻灯片

图 4 (a)空位团簇平均尺寸和(b)位错环平均尺寸随辐照损伤剂量的演化

Fig. 4. Evolution of (a) mean size of vacancy clusters and (b) SIA loops with the increasing dpa.

下载: 全尺寸图片幻灯片

图 5 (a)位错环数密度和(b)空位团簇数密度在343和563 K下随dpa的演化

Fig. 5. Evolution of mean size of (a) SIA loops and (b) vacancy cluster with the increasing dpa at 343 and 563 K.

下载: 全尺寸图片幻灯片

图 6 位错环的(a)数密度和(b)平均尺寸以及空位团簇的(c)数密度和(d)平均尺寸在563 K下随dpa的演化

Fig. 6. Evolution of (a) SIA loops number density, (b) SIA loops mean size, (c) vacancy cluster number density, (d) vacancy cluster mean size density with the increasing dpa at 563 K

下载: 全尺寸图片幻灯片

图 7 位错环的(a)数密度和(b)平均尺寸以及空位团簇(c)数密度和(d)平均尺寸在563 K下随dpa的演化

Fig. 7. Evolution of (a) SIA loops number density, (b) SIA loops mean size, (c) vacancy cluster number density, (d) vacancy cluster mean size with the increasing dpa at 563 K.

下载: 全尺寸图片幻灯片

图 8 位错环的(a)数密度和(b)平均尺寸以及空位团簇(c)数密度和(d)平均尺寸在563 K下随dpa的演化

Fig. 8. Evolution of (a) SIA loops number density, (b) SIA loops mean size, (c) vacancy cluster number density, (d) vacancy cluster mean size with the increasing dpa at 563 K.

下载: 全尺寸图片幻灯片

[1]	Smallman R E, Westmacott K H 1959 J. Appl. Phys. 30 603 Google Scholar
[2]	Slugeň V, Kryukov A 2013 Nucl. Eng. Des. 263 308
[3]	Muroga T, Sekimura N 1998 Fusion Eng. Des. 41 39 Google Scholar
[4]	Styman P D, Hyde J M, Wilford K, et al. 2015 Ultramicroscopy 159 292 Google Scholar
[5]	Lin X, Peng Q, Han E H, et al. 2018 Scr. Mater. 149 11 Google Scholar
[6]	George H, Vineyard 1957 J. Phys. Chem. Solids 3 121 Google Scholar
[7]	Martin-Bragado I, Rivera A, Valles G, et al. 2013 Comput. Phys. Commun. 184 2703 Google Scholar
[8]	Jansson V, Chiapetto M, Malerba L 2013 J. Nucl. Mater. 442 341 Google Scholar
[9]	Becquart C S, Domain C 2003 Nucl. Instrum. Methods Phys. Res. 202 44 Google Scholar
[10]	Fu C C, Torre J, Willaime F, et al. 2005 Nat. Mater. 4 68 Google Scholar
[11]	Malerba L, Marinica M C, Anento N, et al. 2010 J. Nucl. Mater. 406 19 Google Scholar
[12]	Mendelev M I, Han S, Srolovitz D, et al. 2003 Philos. Mag. 83 3977 Google Scholar
[13]	Pascuet M I, Castin N, Becquart C S, et al. 2011 J. Nucl. Mater. 42 106 Google Scholar
[14]	Nichols F A 1969 J. Nucl. Mater. 30 143 Google Scholar
[15]	Domain C, Becquart C S, Malerba L 2004 J. Nucl. Mater. 335 121 Google Scholar
[16]	Castin N, Pascuet MI, Malerba L 2012 J. Nucl. Mater. 429 315 Google Scholar
[17]	Anento N, Serra A, Osetsky, et al. 2010 Modell Simul. Mater. Sci. Eng. 18 025008 Google Scholar
[18]	Terentyev D, Klaver T, Olsson P, et al. 2008 Phys. Rev. Lett. 100 145503 Google Scholar
[19]	Takaki S, Fuss J, Kuglers H, et al. 1983 Radiat. Eff. Defects Solids 79 87 Google Scholar
[20]	Arakawa K, Ono K, Isshiki M, et al. 2007 Science 318 956 Google Scholar
[21]	Barashev A, Golubov S H 2001 Philos. Mag. 81 2515 Google Scholar
[22]	Wirth B D, Odette G R, Maroudas D, et al. 2000 J. Nucl. Mater. 276 33 Google Scholar
[23]	Domain C, Becquart C S, Malerba L 2004 Journal of Nucl. Mater. 335 121
[24]	Forst J C, Slycke J, Vliet K J V, et al. 2006 Phys. Rev. Lett. 96 175501 Google Scholar
[25]	Anento N, Serra A 2013 J. Nucl. Mater. 440 236 Google Scholar
[26]	Hepburn D, Ackland G 2008 Phys. Rev. B 78 165115 Google Scholar
[27]	Zinkle S J, Singh B N 2006 J. Nucl. Mater. 351 269 Google Scholar

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Fe-C合金在辐照条件下基体缺陷演化的OKMC模拟