Structural dependence of threshold displacement energies in rutile, anatase, and brookite TiO₂

作     者：Robinson, M. Marks, N. A. Lumpkin, G. R. 

作者机构：Curtin Univ Nanochem Res Inst Perth WA 6845 Australia Australian Nucl Sci & Technol Org Kirrawee Dc NSW 2232 Australia Curtin Univ Discipline Phys & Astron Perth WA 6845 Australia 

出 版 物：《MATERIALS CHEMISTRY AND PHYSICS》 (材料化学与材料物理学)

年 卷 期：2014年第147卷第1-2期

页      面：311-318页

核心收录：

学科分类：08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 

基　　金：computing resources at the iVEC facility located at Murdoch University 

主　　题：Radiation damage Computer modelling and simulation Microstructure Oxides 

摘      要：Systematic molecular dynamics simulations of low energy cascades have been performed to examine how threshold displacement events are effected by changes in crystal structure. Exploiting the structural proximity of the rutile, anatase and brookite polymorphs of TiO2, a quantitative examination of defect production has been carried out including detailed defect analysis and the determination of values of the threshold displacement energy (E-d). Across all polymorphs comparable values of E-d are reported for oxygen at around 20 eV, with the value for Ti in rutile (73 +/- 2 eV) significantly higher than that in brookite (34 +/- 1 eV) and anatase (39 +/- 1 eV). Quantifying defect formation probability as a function of Primary Knock-on Atom (PKA) energy, simulations in rutile indicate a consistent reduction in defect formation at energies higher than E-d relative to anatase and brookite. Defect cluster analysis reveals a significant proportion of di-Frenkel pairs in anatase at Ti PKA energies around E-d. These clusters, which are stabilised by the localisation of two Frenkel pairs, are associated with a recombination barrier of approximately 0.19 eV. As such, annihilation is likely under typical experimental conditions which suggests an expected increase in the measured Ti value of E-d. Identical O defect populations produced at the threshold by the O PKA in both rutile and anatase explain the comparable values of E-d. At higher O PKA energies, the commencement of defect production on both sublattices in anatase is observed in contrast to the confinement of defects to the O sublattice in rutile. The overall trends reported are consistent with in-situ irradiation experiments and thermal spike simulations, suggesting the contrasting radiation response of the polymorphs of TiO2 is apparent during the initial stages of defect production. (C) 2014 Elsevier B.V. All rights reserved.