First Principle s MD Ferroelectrics
Abstract
This proposal is to use fundamental theory and experiments to design, improve, and understand transducer and electronic active materials for Naval applications. We will use first-principles molecular dynamics to simulate new, modified, and known materials to improve their properties by understanding their behavior at the atomic level as functions of temperature, composition and doping. The following systems will be studied for this project: polar metallocenes, which we have proposed as a new class of active materials; transition metal doped ferroelectrics which have shown enhanced piezoelectricity; Sm-doped PMN-PT, which has been found experimentally to have greatly enhanced piezoelectric constants; transition metal doped ferroelectrics which have shown multiferroic effects; Hafnia (HfO2) to understand its ferroelectricity in nano-form, and how to control it. Properties to be computed include polarization and piezoelectric constants versus temperature, effects of applied electric fields, and application of stress and doping to optimize properties for Naval applications in SONAR, hydrophones, medical ultrasound, energy, and electronics.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jul 20, 2020
- Source ID
- N000142012699
Entities
People
- Ronald E Cohen
Organizations
- Carnegie Institution for Science
- Office of Naval Research
- United States Navy