A Simulation Study on Irradiation Damage of Rutile TiO2

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

Abstract

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

CLC Number:

TQ174

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.

Figures/Tables 8

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

Fig.1 Schematic diagram of simulation structure

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

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

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]

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

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

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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A Simulation Study on Irradiation Damage of Rutile TiO₂

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