Browsing by Author "Shaula, A. L."

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    Lonic transport in anisotropic oxide lattices: in-depth analysis of molecular dynamics data and selected experimental results
    (Видавництво Львівської політехніки, 2012) Naumovich, E. N.; Patrakeev, M. V.; Shaula, A. L.; Kharton, V. V.
    The present work is focused on the analysis of oxygen migration processes in layered oxide materials, employing molecular dynamics (MD) simulations validated by various experimental results. In addition to standard MD approaches, a new technique was developed to explore anisotropic diffusion by analyzing transfer between special sites – ion trajectory nodes determined without using crystallographic information on the ideal anion positions. Applicability of this approach was demonstrated by the simulations of anisotropic oxygen transport in La2NiO4+d.
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    Oxygen ionic transport in brownmillerite-type Ca2Fe2O5±d and calcium ferrite-based composites
    (Видавництво Львівської політехніки, 2012) Shaula, A. L.; Kolotygin, V. A.; Naumovich, E. N.; Waerenborgh, J. C.; Pivak, Y. V.; Kharton, V. V.
    The present work was centered on the studies of oxygen permeability, mixed conductivity, dilatometric behavior, crystal structure and microstructure of Ca2Fe2O5±d and Ca2(Fe,M)2O5±d (M = Co, Mn) solid solutions, and dualphase Ca2Fe2O5 – Ce0.9Gd0.1O1.95 composites. The anisotropic oxygen-ion diffusion in calcium ferrite lattice was simulated using molecular dynamics and atomistic modeling techniques. The computer simulations results were analyzed in light of the experimental data on ionic conduction and thermodynamic stability.