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Hydrophobic Properties of Al 2 O 3 Doped with Rare‐Earth Metals: Ab Initio Modeling Studies
Author(s) -
Zemła Marcin R.,
Śpiewak Piotr,
Wejrzanowski Tomasz,
Kurzydłowski Krzysztof J.
Publication year - 2018
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201700895
Subject(s) - materials science , dopant , doping , wetting , cerium , contact angle , ab initio , europium , lanthanide , chemical engineering , density functional theory , chemical physics , composite material , computational chemistry , metallurgy , ion , organic chemistry , chemistry , optoelectronics , luminescence , engineering
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 Al 2 O 3 and TiO 2 surfaces with REO might be promising both theoretically and practically. Following our previous studies on cerium‐doped Al 2 O 3 and TiO 2 , in this work, the density functional theory (DFT) method is applied to investigate the possibility of tuning the wettability of commonly used hydrophilic Al 2 O 3 by surface doping with neodymium (Nd) and europium (Eu). The results indicate that Nd and Eu segregate to the (0001) surface of Al 2 O 3 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 Al 2 O 3 , in order to achieve hydrophobicity.