Molecular dynamics simulations of nanostructured ferroelectric perovskites

• Grant number: 13/05162-9
• Support type: Scholarships in Brazil - Post-Doctorate
• Effective date (Start): September 01, 2013
• Effective date (End): August 31, 2016
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: José Pedro Rino
• Grantee: Luis Gustavo Vieira Gonçalves
• Home Institution: Centro de Ciências Exatas e de Tecnologia (CCET). Universidade Federal de São Carlos (UFSCAR). São Carlos , SP, Brazil
• Associated research grant: 08/04025-0 - Nanostructured multifunctional multiferroic materials: synthesis, properties, phenomenology and applications, AP.TEM

Abstract

The goal of this research project is to simulate monocrystalline nanostructures of ferroelectric perovskites via molecular dynamics modeling. Barium titanate and lead titanate will be used as primary models for this study. The model chosen for the simulations consists of a modern framework in molecular dynamics that allows the determination of atomic interactions dynamically according to the local structure. Thus, it is possible to take into account the atomic polarization effects in systems with defects, dopants, and domain walls. The project will mainly focus on numerical experiments of ferroelectric switching, on the calculation of hysteresis cycles, and on systematic studies of the influence of defects and dopants on dielectric properties.

Scientific publications

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

GONCALVES, LUIS G. V.; RINO, JOSE P. Finite size effects on a core-shell model of barium titanate. COMPUTATIONAL MATERIALS SCIENCE, v. 130, p. 98-102, APR 1 2017. Web of Science Citations: 1.