Using metadynamics to obtain the free energy landscape for cation diffusion in functional ceramics : dopant distribution control in rare earth-doped BaTiO3

Ward, R.E., Freeman, C.L. orcid.org/0000-0002-6326-1211, Dean, J.S. orcid.org/0000-0001-7234-1822 et al. (2 more authors) (2019) Using metadynamics to obtain the free energy landscape for cation diffusion in functional ceramics : dopant distribution control in rare earth-doped BaTiO3. Advanced Functional Materials. 1905077. ISSN 1616-301X

Abstract

Metadata

Authors/Creators:
Copyright, Publisher and Additional Information: © 2019 The Authors. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
Keywords: cation diffusion; defect distributions; free energy; kinetic control
Dates:
  • Published (online): 11 December 2019
Institution: The University of Sheffield
Academic Units: The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield)
Funding Information:
FunderGrant number
ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL (EPSRC)EP/L017563/1
ENGINEERING AND PHYSICAL SCIENCE RESEARCH COUNCIL (EPSRC)EP/P015565/1
Depositing User: Symplectic Sheffield
Date Deposited: 29 Jan 2020 09:58
Last Modified: 29 Jan 2020 09:58
Status: Published online
Publisher: Wiley
Refereed: Yes
Identification Number: https://doi.org/10.1002/adfm.201905077

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