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

被引：77

作者：

Björketun, ME ^{[1
]}

Sundell, PG ^{[1
]}

Wahnström, G ^{[1
]}

Engberg, D ^{[1
]}

机构：

[1] Chalmers Univ Technol, Dept Appl Phys, SE-41296 Gothenburg, Sweden

来源：

SOLID STATE IONICS | 2005年 / 176卷 / 39-40期

关键词：

proton conductors; perovskite oxides; BaZrO3; jump-diffusion; kinetic Monte Carlo; KMC; first-principles calculations; DFT;

D O I：

10.1016/j.ssi.2005.09.044

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：3035 / 3040

页数：6

共 26 条

[1] PROTON RESIDENCE TIMES IN THE SOLID-SOLUTION PHASE OF THE Y-H SYSTEM STUDIED BY QUASI-ELASTIC NEUTRON-SCATTERING
ANDERSON, IS
HEIDEMANN, A
BONNET, JE
ROSS, DK
WILSON, SKP
MCKERGOW, MW
[J]. JOURNAL OF THE LESS-COMMON METALS, 1984, 101 (AUG): : 405 - 418
[2] Bee M, 1998, QUASIELASTIC NEUTRON
[3] PROJECTOR AUGMENTED-WAVE METHOD
BLOCHL, PE
[J]. PHYSICAL REVIEW B, 1994, 50 (24): : 17953 - 17979
[4] NEUTRON SCATTERING FROM A LIQUID ON A JUMP DIFFUSION MODEL
CHUDLEY, CT
ELLIOTT, RJ
[J]. PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1961, 77 (494): : 353 - &
[5] THEORETICAL FOUNDATIONS OF DYNAMIC MONTE-CARLO SIMULATIONS
FICHTHORN, KA
WEINBERG, WH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (02) : 1090 - 1096
[6] HANGGI P, 1990, REV MOD PHYS, V62, P251, DOI 10.1103/RevModPhys.62.251
[7] Muon diffusion and trapping in proton conducting oxides
Hempelmann, R
Soetratmo, M
Hartmann, O
Wappling, R
[J]. SOLID STATE IONICS, 1998, 107 (3-4) : 269 - 280
[8] QUASI-ELASTIC NEUTRON-SCATTERING STUDY OF PROTON DIFFUSION IN SRCE0.95YB0.05H0.02O2.985
HEMPELMANN, R
KARMONIK, C
MATZKE, T
CAPPADONIA, M
STIMMING, U
SPRINGER, T
ADAMS, MA
[J]. SOLID STATE IONICS, 1995, 77 : 152 - 156
[9] Hempelmann R., 2000, QUASIELASTIC NEUTRON, V304
[10] Proton migration and defect interactions in the CaZrO3 orthorhombic perovskite:: A quantum mechanical study
Islam, MS
Davies, RA
Gales, JD
[J]. CHEMISTRY OF MATERIALS, 2001, 13 (06) : 2049 - 2055

← 1 2 3 →