Optimizing initial conditions for simulating neutron radiation-induced damage to Zr-based metals

Guangbo CAI; Liang YANG; Guqing GUO

doi:10.11889/j.0253-3219.2017.hjs.40.020202

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Optimizing initial conditions for simulating neutron radiation-induced damage to Zr-based metals

LOW ENERGY ACCELERATOR, RAY AND APPLICATIONS | 更新时间：2021-05-19

- Optimizing initial conditions for simulating neutron radiation-induced damage to Zr-based metals
- NUCLEAR TECHNIQUES Vol. 40, Issue 2, Article number: 020202(2017)
- 作者机构：
  
  南京航空航天大学材料科学与技术学院南京 211106
- 作者简介：
- 基金信息：
  
  National Natural Science Foundation of China;National Natural Science Foundation of China;the Fundamental Research Funds for the Central Universities;the Priority Academic Program Development (PAPD) of Jiangsu Higher Education Institutions
- DOI：10.11889/j.0253-3219.2017.hjs.40.020202
  CLC： TL341
- Received：17 October 2016，
  
  Revised：30 November 2016，
  
  Published：10 February 2017
- 稿件说明：
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Guangbo CAI, Liang YANG, Guqing GUO. Optimizing initial conditions for simulating neutron radiation-induced damage to Zr-based metals[J]. Nuclear techniques, 2017, 40(2): 020202
DOI：

Guangbo CAI, Liang YANG, Guqing GUO. Optimizing initial conditions for simulating neutron radiation-induced damage to Zr-based metals[J]. Nuclear techniques, 2017, 40(2): 020202 DOI： 10.11889/j.0253-3219.2017.hjs.40.020202.

摘要

分子动力学（Molecular dynamics，MD）是研究材料原子尺度结构及其变化的重要模拟方法，可用于模拟材料的粒子辐照损伤。由于该方法不包含核数据，通常对初始化条件进行简化处理，如初级撞出原子（Primary Knock-on Atom，PKA）的条件设定和材料结构模型的建立。采用粒子输运软件GEANT4模拟中子辐照Zr、Zr

Cu和Zr

Ni，得到其PKA能谱，发现不同能量入射中子对应的PKA最高能量可达几十甚至几百keV，且三种材料中PKA能谱非常接近。计算三种Zr基合金的PKA数目，发现其分布非常接近，表明分子动力学模拟时可采用简化结构模型，以研究Zr基合金、Fe基合金；此外，计算了PKA散射角，获得不同能量中子产生的PKA最佳散射角，为分子动力学模拟所需的PKA运动方向提供理论依据。

Abstract

Background:

Molecular dynamic (MD) method has been widely used in simulation of particle radiation-induced micro-structure damage in materials. There is no nuclear database in MD simulation

thus

simplified processing is adopted in some initial conditions

such as primary knock-on atom (PKA) and structural model of the material.

Purpose:

This study aims to obtain the optimal initial conditions for MD to simulate the particle radiation-induced structural damage.

Methods:

GEANT4 software was applied for simulating neutron radiating Zr-based metals (Zr

Cu and Zr

Ni). The PKA spectra excited by incident neutrons were tracked and detected. Thereafter the PKA scattering angel distribution was calculated.

Results:

It is found that PKA energy in these three metals increases with the neutron energy

and exists a cut off value of dozens or hundreds keV. In addition

it is revealed that the PKA energy spectra in these three metals are very similar. The preferred scattering angles of PKAs were estimated.

Conclusion:

Damage of Zr-based metals caused by cascaded collision of PKAs with dozens or even hundreds of keV energies is significant for MD simulation. Some simplified structural models are suitable for approximating the radiation damage in alloys (such as Zr-based alloys and Fe-based alloys)

via

MD simulation

and estimated preferred scattering angles of PKAs is helpful for optimizing the moving direction of a PKA.

关键词

Keywords

references

L K Mansur , A F Rowcliffe , R K Nanstad , . Materials needs for fusion, generation IV fission reactors and spallation neutron sources-similarities and differences . Journal of Nuclear Materials , 2004 . 329-333 ( Part A ): 166 - 172 . DOI: 10.1016/j.jnucmat.2004.04.016 http://doi.org/10.1016/j.jnucmat.2004.04.016 .

P Yvon , F Carre . Structural materials challenges for advanced reactor systems . Journal of Nuclear Materials , 2009 . 385 ( 2 ): 217 - 222 . DOI: 10.1016/j.jnucmat.2008.11.026 http://doi.org/10.1016/j.jnucmat.2008.11.026 .

S J Zinkle , J T Busby . Structural materials for fission & fusion energy . Materials Today , 2009 . 12 ( 11 ): 12 - 19 . DOI: 10.1016/S1369-7021(09)70294-9 http://doi.org/10.1016/S1369-7021(09)70294-9 .

白新德 , 王社管 , 马春来 , . 离子轰击模拟中子辐照在核材料研究中的应用 . 原子能科学技术 , 1996 . 30 ( 5 ): 469 - 474 .

Xinde BAI , Sheguan WANG , Chunlai MA , . Application of simulation of neutron irradiation by ion bombardment in nuclear material research . Atomic Energy Science and Technology , 1996 . 30 ( 5 ): 469 - 474 .

S J Zinkle , G S Was . Materials challenges in nuclear energy . Acta Materials , 2013 . 61 ( 3 ): 735 - 758 . DOI: 10.1016/j.actamat.2012.11.004 http://doi.org/10.1016/j.actamat.2012.11.004 .

B D Wirth . How dose radiation damage materials? . Science , 2007 . 318 ( 5852 ): 923 - 924 . DOI: 10.1126/science.1150394 http://doi.org/10.1126/science.1150394 .

K E Sickafus , E A Kotomin , B P Uberuaga . Radiation effects in solid, NATO science series II: mathematic, physics and chemistry , : Amsterdam Springer Press , 2007 .

K Nordlund , F Gao . Formation of stacking-fault tetrahedra in collision cascades . Applied Physics Letters , 1999 . 74 ( 18 ): 2720 - 2722 . DOI: 10.1063/1.123948 http://doi.org/10.1063/1.123948 .

D J Bacon , F Gao , Y N Osetsky . The primary damage state in fcc, bcc and hcp metals as seen in molecular dynamics simulations . Journal of Nuclear Materials , 2000 . 276 ( 1-3 ): 1 - 12 . DOI: 10.1016/S0022-3115(99)00165-8 http://doi.org/10.1016/S0022-3115(99)00165-8 .

贺新福 , 杨鹏 , 杨文 . Fe-Cu合金基体损伤的分子动力学模拟研究 . 金属学报 , 2011 . 47 ( 7 ): 954 - 957 . DOI: 10.3724/SP.J.1037.2011.00207 http://doi.org/10.3724/SP.J.1037.2011.00207 .

Xinfu HE , Peng YANG , Wen YANG . Molecular dynamics simulation of matrix radiation damage in Fe-Cu alloy . Acta Metallurgica Sinica , 2011 . 47 ( 7 ): 954 - 957 . DOI: 10.3724/SP.J.1037.2011.00207 http://doi.org/10.3724/SP.J.1037.2011.00207 .

N Soneda , R T Diaz . Defect production, annealing kinetics and damage evolution in α-Fe: an atomic-scale computer simulation . Philosophical Magazine A , 2009 . 78 ( 5 ): 995 - 1019 . DOI: 10.1080/01418619808239970 http://doi.org/10.1080/01418619808239970 .

王建伟 , 尚新春 , 吕国才 . bcc-Fe空位浓度对辐照损伤影响的分子动力学模拟 . 材料工程 , 2011 . 10 15 - 18 .

Jianwei WANG , Xinchun SHANG , Guocai LYU . Molecular dynamics simulation of vacancy concentration on irradiation cascades damage effects in bcc-Fe . Journal of Materials Engineering , 2011 . 10 15 - 18 .

X M Bai , A F Voter , R G Hoagland , . Efficient annealing of radiation damage near grain boundaries via interstitial emission . Science , 2010 . 327 ( 5973 ): 1631 - 1634 . DOI: 10.1126/science.1183723 http://doi.org/10.1126/science.1183723 .

D J Bacon , A F Calder , F Gao . Defect production due to displacement cascades in metals as revealed by computer simulation . Journal of Nuclear Materials , 1997 . 251 1 - 12 . DOI: 10.1016/S0022-3115(97)00216-X http://doi.org/10.1016/S0022-3115(97)00216-X .

马佳文 , 巩文斌 , 张伟 , . 内嵌金属的多壁碳纳米管辐射损伤研究 . 核技术 , 2016 . 39 ( 6 ): 060503 DOI: 10.11889/j.0253-3219.2016.hjs.39.060503 http://doi.org/10.11889/j.0253-3219.2016.hjs.39.060503 http://www.j.sinap.ac.cn/hejishu/CN/abstract/abstract605.shtml .

Jiawen MA , Wenbin GONG , Wei ZHANG , . Theoretical study on irradiation damage of metal-filled multi-walled carbon nanotubes . Nuclear Techniques , 2016 . 39 ( 6 ): 060503 http://www.j.sinap.ac.cn/hejishu/CN/abstract/abstract605.shtml .

A F Calder , D J Bacon , A V Barashev , . Effect of mass of the primary knock-on atom on displacement cascade debris in alpha-iron . Philosophical Magazine Letters , 2008 . 88 ( 1 ): 43 - 53 . DOI: 10.1080/09500830701733004 http://doi.org/10.1080/09500830701733004 .

李融武 , 潘正瑛 . 聚变α粒子对材料辐照损伤瞬时行为的研究 . 核技术 , 1995 . 18 ( 4 ): 203 - 208 . http://www.cnki.com.cn/Article/CJFDTOTAL-HJSU504.002.htm .

Rongwu LI , Zhengying PAN . Temporal development of radiation damage caused by fusion α-particles . Nuclear Techniques , 1995 . 18 ( 4 ): 203 - 208 . http://www.cnki.com.cn/Article/CJFDTOTAL-HJSU504.002.htm .

K Nordlund , M Ghaly , R S Averback , . Defect production in collision cascades in elemental semiconductors and fcc metal . Physical Review B , 1998 . 57 ( 13 ): 7556 - 7570 . DOI: 10.1103/PhysRevB.57.7556 http://doi.org/10.1103/PhysRevB.57.7556 .

吕铮 , 刘春明 . 快中子反应堆核心结构材料的辐照损伤 . 材料与冶金学报 , 2011 . 10 ( 3 ): 203 - 208 . DOI: 10.14186/j.cnki.1671-6620.2011.03.002 http://doi.org/10.14186/j.cnki.1671-6620.2011.03.002 .

Zheng LYU , Chunming LIU . Irradiation damage of structural materials for fast reactor application . Journal of Materials and Metallurgy , 2011 . 10 ( 3 ): 203 - 208 . DOI: 10.14186/j.cnki.1671-6620.2011.03.002 http://doi.org/10.14186/j.cnki.1671-6620.2011.03.002 .

M R Gilbert , S L Dudarev , P M Derlet , . Structure and metastability of mesoscopic vacancy and interstitial loop defects in iron and tungsten . Journal of Physics: Condensed Matter , 2008 . 20 ( 34 ): 345214 DOI: 10.1088/0953-8984/20/34/345214 http://doi.org/10.1088/0953-8984/20/34/345214 .

D A Terentyev , L Malerba , R Chakarova , . Displacement cascades in Fe-Cr: a molecular dynamics study . Journal of Nuclear Materials , 2006 . 349 ( 1-2 ): 119 - 132 . DOI: 10.1016/j.jnucmat.2005.10.013 http://doi.org/10.1016/j.jnucmat.2005.10.013 .

C S Becquart , C Domain , Duysen J C van , . The role of Cu in displacement cascades examined by molecular dynamics . Journal of Nuclear Materials , 2001 . 294 ( 3 ): 274 - 287 . DOI: 10.1016/S0022-3115(01)00421-4 http://doi.org/10.1016/S0022-3115(01)00421-4 .

L Malerba , D Terentyev , P Olsson , . Molecular dynamics simulation of displacement cascades in Fe-Cr alloys . Journal of Nuclear Materials , 2004 . 329-333 ( Part B ): 1156 - 1160 . DOI: 10.1016/j.jnucmat.2004.04.270 http://doi.org/10.1016/j.jnucmat.2004.04.270 .

M R Gilbert , J Marian , J C Sublet . Energy spectra of primary knock-on atoms under neutron irradiation . Journal of Nuclear Materials , 2015 . 467 ( Part 1 ): 121 - 134 . DOI: 10.1016/j.jnucmat.2015.09.023 http://doi.org/10.1016/j.jnucmat.2015.09.023 .

S Agostinelli , J Allison , K Amako , . Geant4-a simulation toolkit . Nuclear Instruments and Methods in Physics Research Section A , 2003 . 506 ( 3 ): 250 - 303 . DOI: 10.1016/S0168-9002(03)01368-8 http://doi.org/10.1016/S0168-9002(03)01368-8 .

J Apostolakis , M Asai , A G Bogdanov , . Geometry and physics of the Geant4 toolkit for high and medium energy applications . Radiation Physics and Chemistry , 2009 . 78 ( 10 ): 859 - 873 . DOI: 10.1016/j.radphyschem.2009.04.026 http://doi.org/10.1016/j.radphyschem.2009.04.026 .

王旭峰 , 李中奎 , 周军 , . Zr合金在核工业中的应用及研究进展 . 热加工工艺 , 2012 . 41 ( 2 ): 71 - 74 . DOI: 10.3969/j.issn.1001-3814.2012.02.021 http://doi.org/10.3969/j.issn.1001-3814.2012.02.021 .

Xufeng WANG , Zhongkui LI , Jun ZHOU , . Application and research progress of zirconium alloy in nuclear industry . Hot Working Technology , 2012 . 41 ( 2 ): 71 - 74 . DOI: 10.3969/j.issn.1001-3814.2012.02.021 http://doi.org/10.3969/j.issn.1001-3814.2012.02.021 .

杨朝文 . 电离辐射防护与安全基础 , : 北京原子能出版社 , 2009 . 1 - 215 .

Chaowen YANG . Ionizing radiation protection and safety , : Beijing Atomic Energy Publishing House , 2009 . 1 - 215 .

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