Hydrophobic Properties of Al2O3 Doped with Rare‐Earth Metals: Ab Initio Modeling Studies. Issue 16 (23rd February 2018)

• Record Type: Journal Article
• Authors: Zemła, Marcin R.; Śpiewak, Piotr; Wejrzanowski, Tomasz; Kurzydłowski, Krzysztof J.
• Other Names: Guziewicz Elżbieta guestEditor.; Paskaleva Albena guestEditor.; Knez Mato guestEditor.; Österlund Lars guestEditor.
• Is Part Of: Physica status solidi. Volume 215:Issue 16(2018)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2018-02-23
• Subjects: Al2O3 -- contact angle -- density functional theory -- rare‐earth metals -- tuning of wettability; Solid state physics -- Periodicals; Solids -- Industrial applications -- Periodicals; 530.41
• DOI: 10.1002/pssa.201700895
• Languages: English
• ISSNs: 1862-6300

Abstract

Abstract : Polymer‐based hydrophobic coatings degrade in response to high temperatures or abrasion. Rare‐earth oxides (REOs) as a ceramic material may provide more robust surfaces whose hydrophobicity is maintained due to their specific electron configuration. It has been also shown that REO thin films are stable on the surface of bare materials used in the aerospace industry (i.e., aluminum and titanium alloys). Hence, coating or doping of Al2 O3 and TiO2 surfaces with REO might be promising both theoretically and practically. Following our previous studies on cerium‐doped Al2 O3 and TiO2, in this work, the density functional theory (DFT) method is applied to investigate the possibility of tuning the wettability of commonly used hydrophilic Al2 O3 by surface doping with neodymium (Nd) and europium (Eu). The results indicate that Nd and Eu segregate to the (0001) surface of Al2 O3 and thermodynamically stable oxygen termination of dopant is formed. A significant increase in the static water contact angle provide a valuable opportunity for the RE element surface modification of Al2 O3, in order to achieve hydrophobicity. Abstract : One of the promising method of improving the hydrophobicity of Al2 O3 in view of its aerospace application is surface doping with rare‐earth elements. In this paper, the rare‐earth dopant (RE) effect on the static water contact angle in corundum surface by adding neodymium and europium is discussed. The density functional theory modeling results show that RE‐doped surfaces are hydrophobic which is very promising and valuable from the practical point of view.