Evaluation and Extension of ReaxFF Reactive Force Field Method for Applications to Dielectric Oxides and their Multi-Material Interfaces

Abstract

The ReaxFF reactive force field method was extended to BaTiO3. This extension combines earlier published ReaxFF descriptions for Ba and Ti oxides with additional training for a Ba/Ti/O/H force field against Density Functional Theory (DFT) data describing volume/energy relations, defect formation and migrations, and deformations of BaTiO3crystal structures. We reproduce the DFT data without requiring change to the ReaxFF formulism, which means that these parameters are fully transferable with all earlier ReaxFF sets, including those for organic molecules and different inorganic systems. This parameter set was used in molecular dynamics (MD) simulations. We observe clear ferroelectric (FE) to nonferroelectrictransition for bulk BaTiO3, and show how different surface terminations can affect the FE response. ReaxFF provides a unique, computational efficient, tool for studying FE response in realistic, complex materials.

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Document Details

Document Type
Technical Report
Publication Date
Mar 22, 2018
Accession Number
AD1061849

Entities

People

  • Adri C. Van Duin
  • Dooman Akbarian
  • Dundar Yilmaz

Organizations

  • Pennsylvania State University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Air Force Research Laboratories
  • Chemistry
  • Computational Science
  • Crystal Structure
  • Crystals
  • Density Functional Theory
  • Dipole Moments
  • Dynamics
  • Equations
  • Equations Of State
  • Ferroelectric Materials
  • Governments
  • Materials
  • Metal Oxides
  • Molecular Dynamics
  • Simulations
  • Transitions

Fields of Study

  • Physics

Readers

  • Computational Fluid Dynamics (CFD)
  • Materials Science and Engineering.
  • Quantum Chemistry