Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5492113 | Physica B: Condensed Matter | 2017 | 34 Pages |
Abstract
The structural, mechanical and thermodynamic properties of ZrO2 polymorphs (namely, monoclinic (P21/c), tetragonal (P42/nmc), cubic (Fm3¯m), and orthorhombic (Pbca and Pnma)) are investigated systematically by employing DFT functionals (LDA, PBE and PW91). It is found that the structural parameters of ZrO2 polymorphs calculated by PBE and PW91 functionals are highly consistent with previous experiments with low absolute relative error (ARE). Moreover, all considered structures are mechanically stable according to the Born-Huang criterion and the PBE and PW91 functionals are more accurate than the LDA functional in predicting mechanical and thermodynamic properties. Significantly, we described mechanical and thermodynamic properties of ZrO2 polymorphs by introducing the charge density difference of related surfaces, which provides a better understanding of different behaviors of elastic constants (Cij) in various crystal structures of ZrO2.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Zuozhong Liang, Wei Wang, Min Zhang, Fei Wu, Jian-Feng Chen, Chunyu Xue, Hong Zhao,