4.6 Article

Perovskite crystal symmetry and oxygen-ion transport: a molecular-dynamics study of perovskite

Related references

Note: Only part of the references are listed.
Article Materials Science, Multidisciplinary

Metadynamics simulations of strontium-vacancy diffusion in SrTiO3

Henrik J. Heelweg et al.

Summary: The study investigated the sluggish diffusion of strontium vacancies in SrTiO3 through classical metadynamics simulations, considering two different migration mechanisms. By combining activation Gibbs energies with temperature-dependent pre-exponential terms, diffusivities of strontium vacancies were obtained and found to be in excellent agreement with experimental data. The research demonstrates the ability of classical metadynamics simulations to predict diffusion coefficients for slow-moving defects in oxides and highlights the complexity of cation diffusion in perovskite materials.

PHYSICAL REVIEW MATERIALS (2021)

Article Chemistry, Physical

Hopping and clustering of oxygen vacancies in BaTiO3-δ and the influence of the off-centred Ti atoms

F. Cordero et al.

Summary: The diffusion and aggregation of oxygen vacancies in perovskites play important roles in material properties, and their impacts can be revealed by lowering the ferroelectric transition temperature with the introduction of oxygen vacancies in barium titanate. The anelastic relaxation processes due to oxygen vacancies may be partially hidden by the ferroelectric transition in perovskites, but can be uncovered by manipulating the material composition.

JOURNAL OF ALLOYS AND COMPOUNDS (2021)

Article Chemistry, Physical

The surprisingly high activation barrier for oxygen-vacancy migration in oxygen-excess manganite perovskites

Jacqueline M. Boergers et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Chemistry, Multidisciplinary

Iodide-ion conduction in methylammonium lead iodide perovskite: some extraordinary aspects

Roger A. De Souza et al.

CHEMICAL COMMUNICATIONS (2019)

Article Chemistry, Physical

Optimising oxygen diffusion in non-cubic, non-dilute perovskite oxides based on BiFeO3

Haiwu Zhang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2019)

Article Chemistry, Physical

Oxygen Vacancy Defect Migration in Titanate Perovskite Surfaces: Effect of the A-Site Cations

Joshua J. Brown et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2018)

Article Chemistry, Physical

The blocking effect of surface dislocations on oxygen tracer diffusion in SrTiO3

Henning Schraknepper et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)

Article Chemistry, Physical

Oxygen pressure dependence of the ionic conductivity of iron-doped calcium titanate

C. Salles et al.

SOLID STATE IONICS (2018)

Article Chemistry, Multidisciplinary

The thermodynamics and kinetics of iodine vacancies in the hybrid perovskite methylammonium lead iodide

Denis Barboni et al.

ENERGY & ENVIRONMENTAL SCIENCE (2018)

Article Materials Science, Multidisciplinary

Ab initio calculation of the migration free energy of oxygen diffusion in pure and samarium-doped ceria

Julius Koettgen et al.

PHYSICAL REVIEW B (2018)

Article Chemistry, Physical

Optimisation of oxide-ion conductivity in acceptor-doped Na0.5Bi0.5TiO3 perovskite: approaching the limit?

F. Yang et al.

JOURNAL OF MATERIALS CHEMISTRY A (2017)

Article Materials Science, Multidisciplinary

Ionic conductivity of acceptor doped sodium bismuth titanate: influence of dopants, phase transitions and defect associates

Leonie Koch et al.

JOURNAL OF MATERIALS CHEMISTRY C (2017)

Article Chemistry, Multidisciplinary

Tunable Oxygen Diffusion and Electronic Conduction in SrTiO3 by Dislocation-Induced Space Charge Fields

Kiran K. Adepalli et al.

ADVANCED FUNCTIONAL MATERIALS (2017)

Article Nanoscience & Nanotechnology

Computational Study of Oxygen Diffusion along a[100] Dislocations in the Perovskite Oxide SrTiO3

Stephan P. Waldow et al.

ACS APPLIED MATERIALS & INTERFACES (2016)

Article Materials Science, Multidisciplinary

Oxygen vacancy diffusion in bulk SrTiO3 from density functional theory calculations

Lipeng Zhang et al.

COMPUTATIONAL MATERIALS SCIENCE (2016)

Article Chemistry, Physical

Oxygen diffusion and surface exchange in the mixed conducting oxides SrTi1-yFeyO3-δ

Veronika Metlenko et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Article Chemistry, Multidisciplinary

Oxygen Diffusion in SrTiO3 and Related Perovskite Oxides

R. A. De Souza

ADVANCED FUNCTIONAL MATERIALS (2015)

Article Chemistry, Physical

Oxygen diffusion in single crystal barium titanate

Markus Kessel et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

A Simulation Study of Oxygen-Vacancy Behavior in Strontium Titanate: Beyond Nearest-Neighbor Interactions

Marcel Schie et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2014)

Article Materials Science, Multidisciplinary

Finite-size versus interface-proximity effects in thin-film epitaxial SrTiO3

R. A. De Souza et al.

PHYSICAL REVIEW B (2014)

Article Chemistry, Physical

Oxygen surface exchange kinetics of SrTi1-xFexO3-δ mixed conducting oxides

Chung-Yul Yoo et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Article Materials Science, Multidisciplinary

Phenomenological thermodynamic potential for CaTiO3 single crystals

Yijia Gu et al.

PHYSICAL REVIEW B (2012)

Article Materials Science, Multidisciplinary

First-principles study of structural and vibrational properties of SrZrO3

Safari Amisi et al.

PHYSICAL REVIEW B (2012)

Article Materials Science, Multidisciplinary

Behavior of oxygen vacancies in single-crystal SrTiO3: Equilibrium distribution and diffusion kinetics

Roger A. De Souza et al.

PHYSICAL REVIEW B (2012)

Review Chemistry, Physical

New Chemical Systems for Solid Oxide Fuel Cells

A. Orera et al.

CHEMISTRY OF MATERIALS (2010)

Article Chemistry, Physical

Oxygen tracer diffusion and surface exchange kinetics in La0.6Sr0.4CoO3-δ

A. V. Berenov et al.

SOLID STATE IONICS (2010)

Article Physics, Applied

Oxygen tracer diffusion in dense Ba0.5Sr0.5Co0.8Fe0.2O3-δ films

L. Wang et al.

APPLIED PHYSICS LETTERS (2009)

Article Physics, Applied

Oxygen vacancy kinetics in ferroelectric PbZr0.4Ti0.6O3

S. Gottschalk et al.

JOURNAL OF APPLIED PHYSICS (2008)

Article Materials Science, Multidisciplinary

Hopping and clustering of oxygen vacancies in SrTiO3 by anelastic relaxation

F. Cordero

PHYSICAL REVIEW B (2007)

Article Chemistry, Multidisciplinary

Atomistic study of a CaTiO3-based mixed conductor:: Defects, nanoscale clusters, and oxide-ion migration

Glenn C. Mather et al.

ADVANCED FUNCTIONAL MATERIALS (2007)

Article Chemistry, Physical

A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses

Alfonso Pedone et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

Article Chemistry, Inorganic & Nuclear

Space group and crystal structure of the Perovskite CaTiO3 from 296 to 1720K

R Ali et al.

JOURNAL OF SOLID STATE CHEMISTRY (2005)

Article Chemistry, Physical

Determining oxygen isotope profiles in oxides with Time-of-Flight SIMS

RA De Souza et al.

SOLID STATE IONICS (2005)

Article Chemistry, Physical

Sr diffusion in undoped and La-doped SrTiO3 single crystals under oxidizing conditions

K Gomann et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

Article Chemistry, Multidisciplinary

Chemical diffusion in calcium titanate

T Bak et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2004)

Review Physics, Multidisciplinary

Superionics: crystal structures and conduction processes

S Hull

REPORTS ON PROGRESS IN PHYSICS (2004)

Review Chemistry, Physical

Transport properties of solid oxide electrolyte ceramics: a brief review

VV Kharton et al.

SOLID STATE IONICS (2004)

Article Chemistry, Physical

Crystal structure and phase transition behavior of La1-xSrxGa1-yMgyO3-δ

T Shibasaki et al.

SOLID STATE IONICS (2004)

Article Chemistry, Multidisciplinary

Tracer diffusion and chemical diffusion of oxygen in acceptor doped SrTiO3

J Claus et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2000)