About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
ACerS Robert B. Sosman Award Symposium: The Role of Computational Modeling of Complex Materials
|
| Presentation Title |
A Systematic Approach to Search for Lead-Free Piezoelectric Materials |
| Author(s) |
Lizhi Ouyang, Sitaram Aryal |
| On-Site Speaker (Planned) |
Lizhi Ouyang |
| Abstract Scope |
We developed a systematic approach to perform large scale screening of non-centrosymmetric lattice structures for possible lead-free piezoelectric material using method based on density functional theory. Screened structures include possible stoichiometric ternary ABC3 like structures in 22 non-centrosymmetric space groups. A collections of prototype lattices in the selected space groups was gathered from known crystal lattice prototypes found in the Crystallography Open Database and additional lattice prototypes selected from an exhaustive lattice prototype database we developed based on symmetry constraints. We found 26 phases have better or comparable piezoelectric response to that of lead based PbTiO3. We also calculated heat of formation (HOF) calculations with respect to constituent elements and also with respect to probable metal binary oxides. Calculated HOF data suggests that most of the probable lead-free piezoelectric phases are thermodynamically stable. |