First-principles study on the elastic properties of Sr-Ti-O ceramics

Yanli Lu, Dewei Jia, Feng Gao, Zheng Chen, Tingting Hu

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23 Scopus citations

Abstract

Layered perovskite SrO(SrTiO3)n (n=1,2) and SrTiO3 were analyzed using the density functional theory within a generalized gradient approximation. The elastic properties of SrTiO3, Sr2TiO4, and Sr3Ti2O7, including the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and elastic anisotropy ratios, were investigated. Results show that hardness decreases with decreasing SrTiO3/SrO ratio. Except for C 66, all elastic constants tend to decrease with decreasing volume. When the Sr2TiO4 and Sr3Ti2O 7 volumes are higher than 15.8 and 16.9 Å3/atom (or lower than 10.4 and 10.1 Å3/atom), respectively, C33 (or C66) decreases to zero and the structure becomes unstable. Phase transition and shear generation along the YZ direction occur under high-positive pressure (low volume) and high-negative pressure (high volume) conditions, respectively.

Original languageEnglish
Pages (from-to)43-46
Number of pages4
JournalSolid State Communications
Volume182
DOIs
StatePublished - Mar 2014

Keywords

  • A. Strontium titanate ceramics
  • C. Layered perovskite
  • D. Elastic properties
  • E. First-principles

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