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

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

科研成果: 期刊稿件文章同行评审

23 引用 (Scopus)

摘要

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.

源语言英语
页(从-至)43-46
页数4
期刊Solid State Communications
182
DOI
出版状态已出版 - 3月 2014

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