金红石TiO2辐照损伤模拟研究

doi:10.19596/j.cnki.1001-246x.8700

摘要/Abstract

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。

关键词: 金红石TiO₂, 离位阈能, 级联损伤, 分子动力学

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.

Key words: rutile TiO₂, threshold displacement energy, cascade damage, molecular dynamics

中图分类号:

TQ174

高旭东, 孙淑义, 魏雯静, 李公平. 金红石TiO₂辐照损伤模拟研究[J]. 计算物理, 2024, 41(2): 214-221.

Xudong GAO, Shuyi SUN, Wenjing WEI, Gongping LI. A Simulation Study on Irradiation Damage of Rutile TiO₂[J]. Chinese Journal of Computational Physics, 2024, 41(2): 214-221.

图/表 8

表1 势函数参数表

Table 1 Potential parameters

	O-O	Ti-Ti	Ti-O
r₁/nm	0.02	0.04	0.06
r₂/nm	0.04	0.10	0.16
r_c/nm		0.65

图1 模拟结构示意图

Fig.1 Schematic diagram of simulation structure

图2 体系的势能及温度随弛豫时间的变化

Fig.2 The curve of potential energy and temperature of the system with relaxation time

图3 DFP随PKA能量的变化关系(a)O PKA沿着[111]方向；(b)Ti PKA沿着[010]方向

Fig.3 The variation of DFP with PKA energy (a) O PKA along [111] direction; (b) Ti PKA along [010] direction

表2 金红石TiO2中O原子及Ti原子Ed的计算结果

Table 2 Statistical results of Ed in rutile TiO2

PKA direction	E_d/eV
PKA direction	O	Ti
[100]	27.50±2.50、30±5.0^[17]	92.50±2.50、115±5.0^[17]、约52^[15]
[010]	50.00±2.50	100.00±2.50
[001]	77.50±2.50、65±5.0^[17]	90.00±2.50、80±5.0^[17]、约47^[15]
[110]	67.50±2.50、55±5.0^[17]	90.00±2.50、100±5.0^[17]
[111]	42.50±2.50、35±5.0^[17]	120.00±2.50、160±5.0^[17]、约50^[15]
Avg.value	19^[18]、39±5^[16]	69^[18]、50^[16]

图4 缺陷数目随时间演化关系图(a) O PKA：1.0 keV；(b) Ti PKA：1.0 keV；(c) O PKA：5.0 keV；(d) Ti PKA：5.0 keV；(e) O PKA：10.0 keV；(f) Ti PKA：10.0 keV

Fig.4 Diagram of defect number evolution with time (a) O PKA: 1.0 keV; (b) Ti PKA: 1.0 keV; (c) O PKA: 5.0 keV; (d) Ti PKA: 5.0 keV; (e) O PKA: 10.0 keV; (f) Ti PKA: 10.0 keV

图5 5.0 keV的O PKA产生的缺陷演化趋势图(a) 0.05 ps；(b) 0.10 ps；(c) 0.15 ps；(d) 1.00 ps；(e) 10.00 ps；(f) 15.00 ps

Fig.5 Schematic diagrams of defect evolution by O PKA at 5.0 keV (a) 0.05 ps; (b) 0.10 ps; (c) 0.15 ps; (d) 1.00 ps; (e) 10.00 ps; (f) 15.00 ps

图6 5.0 keV的Ti PKA产生的缺陷演化趋势图(a) 0.05 ps；(b) 0.10 ps；(c) 0.15 ps；(d) 1.00 ps；(e) 10.00 ps；(f) 15.00 ps

Fig.6 Schematic diagrams of defect evolution by Ti PKA at 5.0 keV (a) 0.05 ps; (b) 0.10 ps; (c) 0.17 ps; (d) 1.00 ps; (e) 10.00 ps; (f) 15.00 ps

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金红石TiO₂辐照损伤模拟研究

A Simulation Study on Irradiation Damage of Rutile TiO₂

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