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

doi:10.1016/j.ssi.2005.09.044

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

Exact Sciences School

Research output: Contribution to journal › Article › peer-review

70 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	3035-3040
Number of pages	6
Journal	Solid State Ionics
Volume	176
Issue number	39-40
DOIs	https://doi.org/10.1016/j.ssi.2005.09.044
Publication status	Published - Dec 2005

Keywords

BaZrO
DFT
First-principles calculations
Jump-diffusion
KMC
Kinetic Monte Carlo
Perovskite oxides
Proton conductors

ASJC Scopus subject areas

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

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10.1016/j.ssi.2005.09.044

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

abstract = "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.",

keywords = "BaZrO, DFT, First-principles calculations, Jump-diffusion, KMC, Kinetic Monte Carlo, Perovskite oxides, Proton conductors",

author = "Bj{\"o}rketun, {M{\aa}rten E.} and Sundell, {Per G.} and G{\"o}ran Wahnstr{\"o}m and Dennis Engberg",

note = "Funding Information: The work has been supported by the Swedish National Graduate School in Materials Science, the Swedish Research Council and the Swedish Foundation for Strategic Research (ATOMICS).",

year = "2005",

month = dec,

doi = "10.1016/j.ssi.2005.09.044",

language = "English",

volume = "176",

pages = "3035--3040",

journal = "Solid State Ionics",

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publisher = "Elsevier",

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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

N1 - Funding Information: The work has been supported by the Swedish National Graduate School in Materials Science, the Swedish Research Council and the Swedish Foundation for Strategic Research (ATOMICS).

PY - 2005/12

Y1 - 2005/12

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 - KMC

KW - Kinetic Monte Carlo

KW - Perovskite oxides

KW - Proton conductors

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DO - 10.1016/j.ssi.2005.09.044

M3 - Article

AN - SCOPUS:28944444412

SN - 0167-2738

VL - 176

SP - 3035

EP - 3040

JO - Solid State Ionics

JF - Solid State Ionics

IS - 39-40

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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