Impurity Influence on Oxygen Diffusion in TiO2

被引：3
|
作者：
Bakulin, A., V [1 ,2 ]
Elfimov, B. M. [2 ]
Matiskina, E., V [2 ]
Kulkova, S. E. [1 ,2 ]
机构：
[1] Inst Strength Phys & Mat Sci SB RAS, Tomsk 634055, Russia
[2] Natl Res Tomsk State Univ, Tomsk 634050, Russia
来源：
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON PHYSICAL MESOMECHANICS. MATERIALS WITH MULTILEVEL HIERARCHICAL STRUCTURE AND INTELLIGENT MANUFACTURING TECHNOLOGY | 2020年 / 2310卷
关键词：
OXIDATION BEHAVIOR; SELF-DIFFUSION; RUTILE;
D O I：
10.1063/5.0034203
中图分类号：
TH [机械、仪表工业];
学科分类号：
0802 ;
摘要：
The effect of some transition metals and elements of IIIA and IVA groups on the oxygen diffusion coefficient in TiO2 with rutile structure is studied by the projector augmented-wave method. We estimate a change in the formation enthalpy of TiO2 and the O vacancy formation energy due to doping. The impurities provided an increase of the O vacancy formation energy in oxide and migration barriers for the O diffusion are determined. The calculated O diffusion coefficient in undoped and doped TiO2 is found in agreement with the experiment.
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页数：4
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