金红石TiO2辐照损伤模拟研究
A Simulation Study on Irradiation Damage of Rutile TiO2
高旭东 1孙淑义 1魏雯静 1李公平1
作者信息
- 1. 兰州大学核科学与技术学院,甘肃 兰州 730000
- 折叠
摘要
利用分子动力学方法对金红石TiO2 中O及Ti沿着不同方向的离位阈能进行模拟计算,结果表明:各方向O的离位阈能普遍低于Ti的离位阈能,O的离位阈能基本在 27.50～77.50 eV之间,而Ti的离位阈能在 90.00～120.00 eV之间.同时对能量为 1.0、5.0 和 10.0 keV的O PKA及Ti PKA造成的级联辐照损伤进行探究,结果表明:能量小于 10.0 keV的O PKA及Ti PKA产生的主要是点缺陷,且点缺陷的数量在0.10～0.20 ps内达到峰值,在经过数ps的演化后,超过 90.0%以上的缺陷复合,只有不足 10.0%的缺陷保留下来,即金红石TiO2 中的缺陷在缺陷产生初期有较高的自我恢复能力.
Abstract
In this study,threshold displacement energy of O and Ti in rutile TiO2 along different directions is simulated by using the method of molecular dynamics.Simulation results show that threshold displacement energy of O atom in all directions is generally lower than that of Ti atom.The threshold displacement energy of O is basically between 27.50 and 77.50 eV,while that of Ti is between 90.00 and 120.00 eV.Meanwhile,this study also explores the cascade radiation damage caused by O PKA and Ti PKA with energy of 1.0,5.0 and 10.0 keV.Cascade radiation damage results show that O PKA and Ti PKA with energy less than 10.0 keV mainly produced point defects.The number of point defects reached the peak within 0.10～0.20 ps.After several ps evolution,more than 90.0%of the defects are annealing,and only less than 10.0%defects remained.In other words,the defects in rutile TiO2 have higher self-recovery ability at the initial stage of defect generation.
关键词
金红石TiO2/离位阈能/级联损伤/分子动力学Key words
rutile TiO2/threshold displacement energy/cascade damage/molecular dynamics引用本文复制引用
基金项目
国家自然科学基金(11975006)
国家自然科学基金(11575074)
甘肃省科技计划"揭榜挂帅"项目(21ZD8JA002)
出版年
2024
NETL
NSTL
万方数据