期刊论文

Simulation calculation of the migration and combination of interstitial atoms in nuclear graphite

Wu, X.

中文

核技术

0253-3219

2021

44

6

060501

10.11889/j.0253-3219.2021.hjs.44.060501

(No.YX2019007)资助 第一作者：徐海婷，女，1995年出生，2018年毕业于岭南师范学院，现为硕士研究生，研究领域为核材料退役治理的理论计算 通信作者：吴喜军，E-mail：wuxijunusc@163.com 收稿日期：2020-10-09，修回日期：2021-01-22 Supported by General Project of the Natural Science Foundation of Hunan Province (No.2018JJ2321), Outstanding Y outh Project of the Department of Education of Hunan Province (No.18B263), Y oung Potential Program of Shanghai Institute of Applied Physics, Chinese Academy of Sciences (No. YX2019007) Firstauthor:XUHaiting,female,bornin1995,graduatedfromLingnanNormalUniversityin2018,masterstudent,focusingonthetheoretical calculationofdecommissioningofnuclearmaterials Corresponding author: WU Xijun, E-mail: wuxijunusc@163.com Received date: 2020-10-09, revised date: 2021-01-22

本校为第一机构

为明确核石墨中间隙原子的存在形态与演化规律,利用第一性原理模拟研究间隙原子间的相互作用及其迁移、结合行为。研究表明:同一石墨片层上的间隙原子间存在引力,间距大于0.5 nm时其相互作用能可忽略;间隙原子倾向于沿扶手椅形方向迁移、结合,两间隙原子结合后降低的结构能约为6.0 e V;在间隙原子迁移过程中,整个迁移、结合反应的能垒约为0.4 eV;石墨中间隙原子最稳定的团簇结构是链状结构,紧邻的螺旋间隙原子结构次之,当结合的间隙原子数目超过6以后,间隙原子的结构将以包含六元碳环的团簇与底面以AB堆垛的形态存在,这是新石墨片层生成的重要机制。

Background: The interstitial atoms in nuclear graphite of the reactor will lead to the change of the properties and structure of the nuclear graphite. However, the migration and configuration of interstitial atoms in nuclear graphite are not well understood. Purpose: This study aims to clarify the migration and combination mechanism of interstitial atoms in nuclear graphite by First-principles calculation. Method: In this research, the Vienna Ab-initio Simulation Package was used to calculate the properties of the system. First-principles calcu...