Distribution of O atoms on partially oxidized metal targets, and the consequences for reactive sputtering of individual metal oxides

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F20%3A43958583" target="_blank" >RIV/49777513:23520/20:43958583 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.surfcoat.2020.125685" target="_blank" >https://doi.org/10.1016/j.surfcoat.2020.125685</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.surfcoat.2020.125685" target="_blank" >10.1016/j.surfcoat.2020.125685</a>

Result language
angličtina
Original language name
Distribution of O atoms on partially oxidized metal targets, and the consequences for reactive sputtering of individual metal oxides
Original language description
We investigate the oxidation of a wide range of metal surfaces by ab-initio calculations. We go through a wide range of metals (Sc, Y, La, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W, Cu, Ag, Au, Zn, Cd, Al) and surface oxygen coverages (Ɵo). Calculations of the adsorption energy per O atom (Eads_min) are followed by characterizing the preferred distribution of O atoms on a partially oxidized surface. We find that individual metals exhibit different Eads_min(Ɵo) dependencies and thermodynamical preferences: (i) decreasing Eads_min(Ɵo) and heterogeneous distribution of O atoms (stoichiometric oxide + metal), (ii) increasing Eads_min(Ɵo) and homogeneous distribution of O atoms (substoichiometric oxide), (iii) concave Eads_min(Ɵo), etc. This is of crucial importance for the quantities such as secondary electron emission yield. We demonstrate use of these results by presenting static and dynamic Monte Carlo simulations of sputtering.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20506 - Coating and films

Project
<a href="/en/project/GA19-14011S" target="_blank" >GA19-14011S: Design of novel functional materials, and pathways for their reactive magnetron sputtering, using advanced computer simulations</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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