Accommodation of impurities in α-Al2O3, α-Cr2O3 and α-Fe2O3

被引:57
|
作者
Atkinson, KJW
Grimes, RW [1 ]
Levy, MR
Coull, ZL
English, T
机构
[1] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2BP, England
[2] UCL Royal Inst Great Britain, London W1X 4BS, England
[3] Los Alamos Natl Lab, Los Alamos, NM 87545 USA
[4] Corus UK Ltd, Swinden Technol Ctr, Rotherham S60 3AR, S Yorkshire, England
关键词
Al2O3; Cr2O3; detect chemistry; dopants; Fe2O3; impurities; simulations;
D O I
10.1016/S0955-2219(03)00101-8
中图分类号
TQ174 [陶瓷工业]; TB3 [工程材料学];
学科分类号
0805 ; 080502 ;
摘要
Atomic scale computer simulation was used to predict the mechanisms and energies associated with the accommodation of aliovalent and isovalent dopants in three host oxides with the corundum structure. Here we consider a much more extensive range of dopant ions than has previously been the case. This enables a rigorous comparison of calculated mechanism energetics. From this we predict that divalent ions are charge compensated by oxygen vacancies and tetravalent ions by cation vacancies over the full range of dopant radii. When defect associations are included in the model these conclusions remain valid. At equilibrium, defects resulting from extrinsic dopant solution dominate intrinsic processes, except for the largest dopant cations. Solution reaction energies increase markedly with increasing dopant radius. The behaviour of cluster binding energies is more complex. (C) 2003 Elsevier Ltd. All rights reserved.
引用
收藏
页码:3059 / 3070
页数:12
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