锆基合金中子辐照损伤模拟的初设条件优化

蔡光博; 杨亮; 郭古青

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

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锆基合金中子辐照损伤模拟的初设条件优化

低能加速器技术、射线技术及应用 | 更新时间：2021-05-19

- 锆基合金中子辐照损伤模拟的初设条件优化
- Optimizing initial conditions for simulating neutron radiation-induced damage to Zr-based metals
- 核技术 2017年40卷第2期文章编号：020202
- 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：
  
  [ "蔡光博, 男, 1991年出生, 2014年毕业于湖北科技学院, 现为硕士研究生, 研究领域为中子辐照核材料的计算机模拟研究", "CAI Guangbo, male, born in 1991, graduated from Hubei University of Science and Technology in 2014, master student, major in nuclear energy and nuclear technology engineering" ]
  杨亮, E-mail:yangliang@nuaa.edu.cn YANG Liang, E-mail:yangliang@nuaa.edu.cn
- 基金信息：
  
  国家自然科学基金(U1332112);国家自然科学基金(51471088);中央高校基本科研业务费专项资金(NE2015004)
- DOI：10.11889/j.0253-3219.2017.hjs.40.020202
  中图分类号： TL341
- 收稿日期：2016-10-17，
  
  修回日期：2016-11-30，
  
  纸质出版日期：2017-02-10
- 稿件说明：
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蔡光博, 杨亮, 郭古青. 锆基合金中子辐照损伤模拟的初设条件优化[J]. 核技术, 2017,40(2):020202

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
蔡光博, 杨亮, 郭古青. 锆基合金中子辐照损伤模拟的初设条件优化[J]. 核技术, 2017,40(2):020202 DOI： 10.11889/j.0253-3219.2017.hjs.40.020202.

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

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