DocumentCode :
1555671
Title :
Radiation Damage Effects by Molecular Dynamics Simulation in {\\rm BaTiO}_{3} Ferroelectric Crystal
Author :
Xie, Guofeng ; Xiong, Ying ; Li, Baohua ; Zhu, Yong ; Li, Jiancheng ; Gu, Xiaochen ; Xiao, Yongguang ; Tang, Minghua
Author_Institution :
Key Laboratory of Low Dimensional Materials and Application Technology of the Ministry of Education, Xiangtan University, Hunan, China
Volume :
59
Issue :
4
fYear :
2012
Firstpage :
1731
Lastpage :
1737
Abstract :
Perovskite ferroelectrics have high endurance to radiation. In order to understand the mechanism at the atomic level, molecular dynamics simulation is applied to investigate the process of defects generation and displacement cascades in {\\rm BaTiO}_{3} crystal. The calculated average threshold displacement energy of O, Ba and Ti atom is 53 eV, 70 eV, and 119 eV, respectively, so the number of O defects is larger than that of Ba and Ti defects. Furthermore, the simulations show that the initial movement direction of the primary knock-on atom (PKA) has significant influence on the number of defects because of different collision type (glancing collisions or direct knocks), and the number of Frenkel defects does not simply increase with increasing PKA energy due to the annealing effect. This investigation of the collision cascades is helpful to understand the radiation damage in {\\rm BaTiO}_{3} crystal and may offer useful guidelines to the design and applications for the practical devices.
Keywords :
Atomic layer deposition; Atomic measurements; Barium; Crystals; Kinetic energy; Lattices; Radiation effects; Defects generation; displacement cascades; molecular dynamics; radiation damage;
fLanguage :
English
Journal_Title :
Nuclear Science, IEEE Transactions on
Publisher :
ieee
ISSN :
0018-9499
Type :
jour
DOI :
10.1109/TNS.2012.2201172
Filename :
6236272
Link To Document :
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