Open AccessFIRST PRINCIPLES MODELING OF YTTRIUM-DOPED BAZRO3 SOLID ELECTROLYTE
Author(s) -
C. O. Dorso,
Boris V. Merinov,
William A. Goddard
Publication year - 2003
Language(s) - English
Resource type - Reports
DOI - 10.2172/833846
Subject(s) - reaxff , materials science , ab initio , force field (fiction) , dopant , molecular dynamics , yttrium , doping , proton , chemical physics , bulk modulus , ab initio quantum chemistry methods , condensed matter physics , density functional theory , thermodynamics , interatomic potential , computational chemistry , chemistry , physics , composite material , quantum mechanics , molecule , organic chemistry , metallurgy , oxide , optoelectronics
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