金红石TiO_(2)辐照损伤模拟研究  

A Simulation Study on Irradiation Damage of Rutile TiO_(2)

作　　者：高旭东 孙淑义 魏雯静 李公平[1] GAO Xudong;SUN Shuyi;WEI Wenjing;LI Gongping(School of Nuclear Science and Technology,Lanzhou University,Lanzhou,Gansu 730000,China)

机构地区：[1]兰州大学核科学与技术学院,甘肃兰州730000

出　　处：《计算物理》2024年第2期214-221,共8页Chinese Journal of Computational Physics

基　　金：国家自然科学基金项目(11975006,11575074);甘肃省科技计划“揭榜挂帅”项目(21ZD8JA002)资助。

摘　　要：利用分子动力学方法对金红石TiO_(2)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TiO_(2)中的缺陷在缺陷产生初期有较高的自我恢复能力。In this study,threshold displacement energy of O and Ti in rutile TiO_(2)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 TiO_(2)have higher self-recovery ability at the initial stage of defect generation.

关 键 词：金红石TiO_(2) 离位阈能 级联损伤 分子动力学 

分 类 号：TQ174[化学工程—陶瓷工业]