Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1583138 | Materials Science and Engineering: A | 2008 | 4 Pages |
Abstract
The first-principles calculations of elastic properties in cubic and tetragonal PbTiO3 were performed. Bulk modulus and elastic constants were determined from a density-function theory method within the local density approximation. The clamped-ion and internal-strain parts of elastic constants were computed and found that clamped-ion parts are dominant. The theoretical bulk modulus, Bcubic = 229 GPa and Btetragonal = 61 GPa, agree well with the single crystal experimental data. As a by-product of elasticity calculation, the equilibrium tetragonal-to-cubic phase transition pressure were derived from the enthalpy difference, Pc = 10.1 GPa, consist with the experimental values.
Related Topics
Physical Sciences and Engineering
Materials Science
Materials Science (General)
Authors
Yong Liu, Gang Xu, Chenlu Song, Zhaohui Ren, Gaorong Han, Yao Zheng,