Influence of calcium substitution on defect disorder in barium titanate by atomistic simulation

被引：7
|
作者：
Sampaio, D. V. [1 ]
Santos, J. C. A. [1 ]
Rezende, M. V. dos S. [2 ]
Valerio, M. E. G. [1 ]
Silva, R. S. [1 ,2 ]
机构：
[1] Univ Fed Sergipe, Dept Phys, BR-49100000 Sao Cristovao, SE, Brazil
[2] Univ Fed Sergipe, Dept Phys, BR-49500000 Itabaiana, SE, Brazil
来源：
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING | 2016年 / 24卷 / 01期
关键词：
barium calcium titanate; barium titanate; Mott-Littleton approximation; classical atomistic simulation; COMPUTER-SIMULATION; DIELECTRIC-PROPERTIES; INTRINSIC DEFECTS; CERAMICS; CRYSTALS; BATIO3; SOLIDS;
D O I：
10.1088/0965-0393/24/1/015001
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
In this work, classical atomistic simulation was employed to study the intrinsic disorder influenced by calcium substitution in BaTiO3 structure. The defects were modeled using the Mott-Littleton approximation, in which: a spherical region of the lattice surrounding the defect is treated explicitly, all interactions are considered, and more distant parts of the lattice are treated using a continuum approach. Frenkel, Schottky, pseudo-Schottky and anti-Schottky defects in Ba1-xCaxTiO3 (x = 0-1) were investigated. It was found that the most probable defects to occur in this system are CaO pseudo-Schottky defect and the incorporation of Ca-Ti '' with compensation by oxygen vacancy.
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页数：10
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