Molecular dynamics simulations of oxygen vacancy diffusion in SrTiO3

2012 ◽  
Vol 24 (48) ◽  
pp. 485002 ◽  
Author(s):  
Marcel Schie ◽  
Astrid Marchewka ◽  
Thomas Müller ◽  
Roger A De Souza ◽  
Rainer Waser
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Vacancy ◽  
Molecular Dynamics Simulations ◽  
Vacancy Diffusion ◽  
Dynamics Simulations ◽  
Oxygen Vacancy Diffusion

The usefulness of molecular-dynamics simulations in clarifying the activation enthalpy of oxygen-vacancy migration in the perovskite oxide BaTiO3

2020 ◽  
Vol 22 (10) ◽  
pp. 5413-5417 ◽  
Author(s):  
Johannes Kaub ◽  
Joe Kler ◽  
Stephen C. Parker ◽  
Roger A. De Souza
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Vacancy ◽  
Molecular Dynamics Simulations ◽  
Activation Enthalpy ◽  
Perovskite Oxide ◽  
Atomistic Simulations ◽  
Vacancy Migration ◽  
Dynamics Simulations

Activation enthalpies of oxygen-vacancy migration in BaTiO3 reported in the literature from experiment and from static atomistic simulations.

Novel Defects and Anisotropic Vacancy Diffusion on Reconstructed Surfaces

1999 ◽  
Vol 585 ◽  
Author(s):  
O. Rodríguez De La Fuente ◽  
M. A. González ◽  
J. M. Rojo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Anisotropic Diffusion ◽  
Previous Investigation ◽  
Diffusion Mechanism ◽  
Vacancy Diffusion ◽  
Reconstructed Surfaces ◽  
Intermediate States ◽  
Topmost Layer ◽  
Dynamics Simulations

AbstractSTM and molecular dynamics simulations are used to study Au(001) 5×25 reconstructed surfaces after Ar+ bombardment at 600 eV and ion doses from 0.05 to 1 ML+. Surface 2D dislocation dipoles, identified as such in a previous investigation, are shown to have dislocation properties and to be formed by anisotropic diffusion of surface vacancies along the ridges of the reconstructed topmost layer. A new vacancy diffusion mechanism involving intermediate states with de-localized vacancies is identified. Increasing ion fluences is shown to lead to the formation of vacancy islands that are nucleated at the dislocation dipoles.

The Oxygen Vacancy and The E1′ Center In SiO2

1987 ◽  
Vol 105 ◽  
Author(s):  
Y. Bar-Yam ◽  
S. T. Pantelides ◽  
J. D. Joannopoulos ◽  
D. C. Allan ◽  
M. P. Teter
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Vacancy ◽  
Silicon Dioxide ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Quantum Molecular Dynamics ◽  
Self Consistent ◽  
Charge States ◽  
Dynamics Simulations ◽  
Asymmetric Distortion

AbstractWe report parameter-free self-consistent calculations of structural properties for the oxygen vacancy in silicon-dioxide using new oxygen pseudopotentials and quantum molecular dynamics simulations. Results challenge the accepted identification of the oxygen vacancy with the paramagnetic E1′ center. Bonding of the adjacent silicon atoms occurs sufficiently strongly for all charge states to inhibit the asymmetric distortion which would be required for correspondence with the E1′ center.

Sign in / Sign up

Export Citation Format

Share Document