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 - http://www.scopus.com/inward/record.url?scp=84891877615&partnerID=8YFLogxK
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 -