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

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

doi:10.1016/j.ssc.2013.12.018

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

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

School of Materials Sience and Engineering

Northwestern Polytechnical University Xian

Research output: Contribution to journal › Article › peer-review

27 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 language	English
Pages (from-to)	43-46
Number of pages	4
Journal	Solid State Communications
Volume	182
DOIs	https://doi.org/10.1016/j.ssc.2013.12.018
State	Published - Mar 2014

Keywords

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

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10.1016/j.ssc.2013.12.018

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@article{cb9fe8a8994d41caba655deb4de2ef89,

title = "First-principles study on the elastic properties of Sr-Ti-O ceramics",

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 {\AA}3/atom (or lower than 10.4 and 10.1 {\AA}3/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.",

keywords = "A. Strontium titanate ceramics, C. Layered perovskite, D. Elastic properties, E. First-principles",

author = "Yanli Lu and Dewei Jia and Feng Gao and Zheng Chen and Tingting Hu",

year = "2014",

month = mar,

doi = "10.1016/j.ssc.2013.12.018",

language = "英语",

volume = "182",

pages = "43--46",

journal = "Solid State Communications",

issn = "0038-1098",

publisher = "Elsevier Ltd",

}

TY - JOUR

T1 - First-principles study on the elastic properties of Sr-Ti-O ceramics

AU - Lu, Yanli

AU - Jia, Dewei

AU - Gao, Feng

AU - Chen, Zheng

AU - Hu, Tingting

PY - 2014/3

Y1 - 2014/3

N2 - 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.

AB - 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.

KW - A. Strontium titanate ceramics

KW - C. Layered perovskite

KW - D. Elastic properties

KW - E. First-principles

UR - https://www.scopus.com/pages/publications/84891877615

U2 - 10.1016/j.ssc.2013.12.018

DO - 10.1016/j.ssc.2013.12.018

M3 - 文章

AN - SCOPUS:84891877615

SN - 0038-1098

VL - 182

SP - 43

EP - 46

JO - Solid State Communications

JF - Solid State Communications

ER -

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

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Keywords

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