A kinetic Monte Carlo study of proton diffusion in disordered perovskite structured lattices based on first-principles calculations

Mårten E. Björketun, Per G. Sundell, Göran Wahnström, Dennis Engberg

Resultado de la investigación: Article

53 Citas (Scopus)

Resumen

A jump-diffusion model is introduced to describe proton diffusion in cubic perovskites. It is solved using both an analytical matrix approach and kinetic Monte Carlo simulations. The model is applied to In-doped BaZrO3 and we use first-principles calculations to determine binding energies and diffusion barriers. We find that dopants act as traps and reduce the diffusion coefficient with about one order of magnitude at T = 600 K.

Idioma originalEnglish
Páginas (desde-hasta)3035-3040
Número de páginas6
PublicaciónSolid State Ionics
Volumen176
N.º39-40
DOI
EstadoPublished - 1 dic 2005

Huella dactilar

Perovskite
Protons
Kinetics
protons
kinetics
Diffusion barriers
Energy barriers
perovskites
Binding energy
diffusion coefficient
binding energy
Doping (additives)
traps
matrices
perovskite
simulation
Monte Carlo simulation

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Citar esto

Björketun, Mårten E. ; Sundell, Per G. ; Wahnström, Göran ; Engberg, Dennis. / A kinetic Monte Carlo study of proton diffusion in disordered perovskite structured lattices based on first-principles calculations. En: Solid State Ionics. 2005 ; Vol. 176, N.º 39-40. pp. 3035-3040.
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A kinetic Monte Carlo study of proton diffusion in disordered perovskite structured lattices based on first-principles calculations. / Björketun, Mårten E.; Sundell, Per G.; Wahnström, Göran; Engberg, Dennis.

En: Solid State Ionics, Vol. 176, N.º 39-40, 01.12.2005, p. 3035-3040.

Resultado de la investigación: Article

TY - JOUR

T1 - A kinetic Monte Carlo study of proton diffusion in disordered perovskite structured lattices based on first-principles calculations

AU - Björketun, Mårten E.

AU - Sundell, Per G.

AU - Wahnström, Göran

AU - Engberg, Dennis

PY - 2005/12/1

Y1 - 2005/12/1

N2 - A jump-diffusion model is introduced to describe proton diffusion in cubic perovskites. It is solved using both an analytical matrix approach and kinetic Monte Carlo simulations. The model is applied to In-doped BaZrO3 and we use first-principles calculations to determine binding energies and diffusion barriers. We find that dopants act as traps and reduce the diffusion coefficient with about one order of magnitude at T = 600 K.

AB - A jump-diffusion model is introduced to describe proton diffusion in cubic perovskites. It is solved using both an analytical matrix approach and kinetic Monte Carlo simulations. The model is applied to In-doped BaZrO3 and we use first-principles calculations to determine binding energies and diffusion barriers. We find that dopants act as traps and reduce the diffusion coefficient with about one order of magnitude at T = 600 K.

KW - BaZrO

KW - DFT

KW - First-principles calculations

KW - Jump-diffusion

KW - Kinetic Monte Carlo

KW - KMC

KW - Perovskite oxides

KW - Proton conductors

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