| Autor: |
D V Sampaio, J C A Santos, M V dos S Rezende, M E G Valerio, R S Silva |
| Předmět: |
|
| Zdroj: |
Modelling & Simulation in Materials Science & Engineering; Jan2016, Vol. 24 Issue 1, p1-1, 1p |
| Abstrakt: |
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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
