Cation vacancy diffusion on the NiO(001) surface by molecular dynamics simulations
Loading...
Date
Authors
Karakasidis, T. E.
Evangelakis, G. A.
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
Type
Type of the conference item
Journal type
peer reviewed
Educational material type
Conference Name
Journal name
Surface Science
Book name
Book series
Book edition
Alternative title / Subtitle
Description
We present results concerning the cation vacancy diffusion mechanisms occurring on the NiO(001) surface along with their corresponding migration energies. Using a rigid ion potential and molecular dynamics simulations we found that the cation vacancy diffusion is the main diffusion process in this surface employing the simple and two different double hopping mechanisms. Although the hopping rates of the latter are about two times lower than that of simple jumps, at high temperatures their contribution to the total vacancy diffusion coefficient is comparable with that of simple jumps. In addition, for all mechanisms saturation is found in the Arrhenius diagrams above a temperature T-s = 2850 K. We attributed this behavior to collective and correlated movements of the surface atoms that are activated from multi-phonon processes taking place above T-s. Similar behavior was found recently in the case of metals. (C) 1999 Published by Elsevier Science B.V. All rights reserved.
Description
Keywords
cation vacancy, diffusion and migration, molecular dynamics, nickel oxide, single crystal surface, surface diffusion, self-diffusion, nickel-oxide, adatom diffusion, grain-boundary, double jumps, alumina, copper, layers, mgo
Subject classification
Citation
Link
<Go to ISI>://000082456200037
http://ac.els-cdn.com/S0039602899006627/1-s2.0-S0039602899006627-main.pdf?_tid=0d3a940a53a948a81907efb84be4f110&acdnat=1334219529_a071490bae47cce0d653900a534a1928
http://ac.els-cdn.com/S0039602899006627/1-s2.0-S0039602899006627-main.pdf?_tid=0d3a940a53a948a81907efb84be4f110&acdnat=1334219529_a071490bae47cce0d653900a534a1928
Language
en
Publishing department/division
Advisor name
Examining committee
General Description / Additional Comments
Institution and School/Department of submitter
Πανεπιστήμιο Ιωαννίνων. Σχολή Επιστημών και Τεχνολογιών. Τμήμα Βιολογικών Εφαρμογών και Τεχνολογιών