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

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,...

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Published inModelling and simulation in materials science and engineering Vol. 24; no. 1; pp. 15001 - 15010
Main Authors Sampaio, D V, Santos, J C A, Rezende, M V dos S, Valerio, M E G, Silva, R S
Format Journal Article
LanguageEnglish
Published IOP Publishing 01.01.2016
Subjects
Approximation
barium calcium titanate
barium titanate
Barium titanates
Calcium
classical atomistic simulation
Computer simulation
Defects
Disorders
Lattices
Mathematical analysis
Mott-Littleton approximation
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Summary: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 with compensation by oxygen vacancy.
Bibliography:MSMSE-101100.R2
ObjectType-Article-1
SourceType-Scholarly Journals-1
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content type line 23
ISSN:0965-0393
1361-651X
DOI:10.1088/0965-0393/24/1/015001