Molecular dynamics simulations of ferroelectric domain formation by oxygen vacancy

2018 ◽  
Vol 51 (18) ◽  
pp. 185303 ◽  
Author(s):  
Lin Zhu ◽  
Jeong Ho You ◽  
Jinghong Chen ◽  
Changdong Yeo
Keyword(s):  
Molecular Dynamics ◽  
Oxygen Vacancy ◽  
Molecular Dynamics Simulations ◽  
Ferroelectric Domain ◽  
Domain Formation ◽  
Dynamics Simulations

scholarly journals Ternary Lipid Domain Formation using Atomistic Molecular Dynamics Simulations

2013 ◽  
Vol 104 (2) ◽  
pp. 591a
Author(s):  
Alexander W. Chen ◽  
W.F. Drew Bennet ◽  
Tsjerk A. Wassenaar ◽  
D. Peter Tieleman
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Domain Formation ◽  
Lipid Domain ◽  
Dynamics Simulations

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.

scholarly journals Molecular Dynamics Simulations of E. coli MsbA Transmembrane Domain: Formation of a Semipore Structure

2006 ◽  
Vol 91 (7) ◽  
pp. 2517-2531 ◽  
Author(s):  
David Y. Haubertin ◽  
Hocine Madaoui ◽  
Alain Sanson ◽  
Raphaël Guérois ◽  
Stéphane Orlowski
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Transmembrane Domain ◽  
Domain Formation ◽  
E Coli ◽  
Dynamics Simulations

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 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.

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