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Title: FIRST PRINCIPLES MODELING OF YTTRIUM-DOPED BAZRO3 SOLID ELECTROLYTE

Abstract

Ab initio Quantum mechanics calculations of the equation of states for BaZrO{sub 3} have been performed and the bulk modulus has been obtained. The value of the modulus is in good agreement with reported experimental values. Equilibrium proton positions in Y-doped BaZrO{sub 3} with dopant concentrations from 12.5 to 50% were investigated. Initial rough estimates of the transition barriers have been made. Our results suggest that the proton migration pathway may involve secondary minima with two maxima (symmetric with respect to the center of the path). In the next phase of this project the results of our quantum mechanical calculations will be used to develop a new Reactive Force Field (ReaxFF) based on first principles. This Reactive Force Field will be used for much molecular dynamics simulations or much larger systems to investigate proton migration in bulk and surface regions of fuel cells.

Authors:
; ;
Publication Date:
Research Org.:
California Institute of Technology (US)
Sponsoring Org.:
(US)
OSTI Identifier:
833846
DOE Contract Number:  
FC26-02NT41631
Resource Type:
Technical Report
Resource Relation:
Other Information: PBD: 30 Apr 2003
Country of Publication:
United States
Language:
English
Subject:
30 DIRECT ENERGY CONVERSION; FUEL CELLS; PROTONS; QUANTUM MECHANICS; SIMULATION; SOLID ELECTROLYTES

Citation Formats

Dorso, Claudio O, Merinov, Boris V, and Goddard, III, William A. FIRST PRINCIPLES MODELING OF YTTRIUM-DOPED BAZRO3 SOLID ELECTROLYTE. United States: N. p., 2003. Web. doi:10.2172/833846.
Dorso, Claudio O, Merinov, Boris V, & Goddard, III, William A. FIRST PRINCIPLES MODELING OF YTTRIUM-DOPED BAZRO3 SOLID ELECTROLYTE. United States. https://doi.org/10.2172/833846
Dorso, Claudio O, Merinov, Boris V, and Goddard, III, William A. 2003. "FIRST PRINCIPLES MODELING OF YTTRIUM-DOPED BAZRO3 SOLID ELECTROLYTE". United States. https://doi.org/10.2172/833846. https://www.osti.gov/servlets/purl/833846.
@article{osti_833846,
title = {FIRST PRINCIPLES MODELING OF YTTRIUM-DOPED BAZRO3 SOLID ELECTROLYTE},
author = {Dorso, Claudio O and Merinov, Boris V and Goddard, III, William A},
abstractNote = {Ab initio Quantum mechanics calculations of the equation of states for BaZrO{sub 3} have been performed and the bulk modulus has been obtained. The value of the modulus is in good agreement with reported experimental values. Equilibrium proton positions in Y-doped BaZrO{sub 3} with dopant concentrations from 12.5 to 50% were investigated. Initial rough estimates of the transition barriers have been made. Our results suggest that the proton migration pathway may involve secondary minima with two maxima (symmetric with respect to the center of the path). In the next phase of this project the results of our quantum mechanical calculations will be used to develop a new Reactive Force Field (ReaxFF) based on first principles. This Reactive Force Field will be used for much molecular dynamics simulations or much larger systems to investigate proton migration in bulk and surface regions of fuel cells.},
doi = {10.2172/833846},
url = {https://www.osti.gov/biblio/833846}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 30 00:00:00 EDT 2003},
month = {Wed Apr 30 00:00:00 EDT 2003}
}