Thermo-electromechanical response of a ferroelectric perovskite from molecular dynamics simulations
Abstract
Based on a shell model potential obtained from first principles calculations, we performed molecular dynamics simulations to investigate the electromechanical response of a ferroelectric perovskite under finite temperature and electric field. We characterize the switching paths by which a homogeneous polarization reorientation process would take place in the prototypical ferroelectric PbTiO3. We observe the hysteresis loop and butterfly electric-strain curve and obtain finite temperature piezoelectric coefficients in good agreement with experiments.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Oct 03, 2011
- Source ID
- 10.1063/1.3646377
Entities
People
- R. E. Cohen
- Xiaowei Zeng
Organizations
- Carnegie Institution for Science
- Office of Naval Research
- University of Texas at San Antonio