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

Result code in IS VaVaI

RIV/49777513:23520/20:43958583 - isvavai.cz

Result on the web

https://doi.org/10.1016/j.surfcoat.2020.125685

DOI - Digital Object Identifier

10.1016/j.surfcoat.2020.125685

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

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

20506 - Coating and films

Project

GA19-14011S: Design of novel functional materials, and pathways for their reactive magnetron sputtering, using advanced computer simulations

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

Name of the periodical

Surface and Coatings Technology

ISSN

0257-8972

e-ISSN

—

Volume of the periodical

392

Issue of the periodical within the volume

25 JUN 2020

Country of publishing house

CH - SWITZERLAND

Number of pages

12

Pages from-to

„125685-1“-„125685-12“

UT code for WoS article

000528843600007

EID of the result in the Scopus database

2-s2.0-85082714432