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Understanding the catalytic effects of H2S on CVD-growth of α-alumina: Thermodynamic gas-phase simulations and density functional theory
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. (Materialteori)
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2011 (English)In: Proceedings of the 38th International Conference on Metallurgical Coatings and Thin Films (ICMCTF) — ICMCTF 2011, 2011, 1771-1779 p.Conference paper, Published paper (Refereed)
Abstract [en]

The catalytic effect of H2S on the AlCl3/H2/CO2/HCl chemical vapor deposition (CVD) process has been investigated on an atomistic scale. We apply a combined approach with thermodynamic modeling and density functional theory and show that H2S acts as mediator for the oxygenation of the Al-surface which will in turn increase the growth rate of Al2O3. Furthermore we suggest surface terminations for the three investigated surfaces. The oxygen surface is found to be hydrogenated, in agreement with a number of previous works. The aluminum surfaces are Cl-terminated in the studied CVD-process. Furthermore, we find that the AlClO molecule is a reactive transition state molecule which interacts strongly with the aluminum and oxygen surfaces.

Place, publisher, year, edition, pages
2011. 1771-1779 p.
Series
Surface and Coatings Technology, 206:7
National Category
Natural Sciences
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-160243DOI: 10.1016/j.surfcoat.2011.09.018OAI: oai:DiVA.org:uu-160243DiVA: diva2:448896
Conference
The 38th International Conference on Metallurgical Coatings and Thin Films (ICMCTF), May 2 to 6, 2011, San Diego, CA, USA
Available from: 2011-10-18 Created: 2011-10-18 Last updated: 2013-03-06Bibliographically approved
In thesis
1. First Principle Studies of Functional Materials: Spintronics, Hydrogen Storage and Cutting Tools
Open this publication in new window or tab >>First Principle Studies of Functional Materials: Spintronics, Hydrogen Storage and Cutting Tools
2011 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The properties of functional materials have been studied with density functional theory.

The first type of materials that have been investigated is the so called diluted magnetic semiconductors. It is a new class of materials that could offer enhanced functionality by making use of spin in addition to the charge of the electron. (Mn,Al) co-doped ZnO has been investigated regarding the Al significance on ferromagnetic behavior using density functional theory within the generalized-gradient approximation plus on-site Coulomb interaction. Despite the presence of Al the system always shows antiferromagnetic behavior. The role of intrinsic defects on ferromagnetism in pure and Cr doped In2O3 was also studied. For pristine In2O3, In vacancy and O interstitial states are completely spin polarized. Moreover, these hole states will create Cr ions in mixed valence state, giving rise to a strong ferromagnetic coupling.

The second type of functional materials studied are hydrogen storage materials for mobile applications. These materials are considered as alternative if hydrogen is to replace fossil fuels as a energy carrier. In the view of this a series of compounds containing boron, nitrogen and hydrogen has been examined with respect to electronic structure, dehydrogenation energy and hydrogen diffusion properties. One compound, NH3BH3, has many desirable properties as a hydrogen storage material. In an effort to improve those properties, one of the H atoms in the NH3 group was replaced by Li, Na or Sr. The calculated hydrogen removal energies of the hydrogen release reactions were found to be significantly improved.

Finally, a coating material, Al2O3, for wear resistant coatings on high performance cemented carbide cutting tools has been investigated. Chemical vapor deposition grown Al2O3 has been used for decades by the industry. To improve the growth process H2S is added to the gas mixture. The catalytic effect of H2S on the AlCl3/H2/CO2/HCl chemical vapor deposition process has been investigated on an atomistic scale. By applying a combined approach of thermodynamic modeling and density functional theory it seems that H2S acts as mediator for the oxygenation of the Al-surface which will in turn increase the growth rate of Al2O3.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2011. 60 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 871
Keyword
spintronics, hydrogen storage, coating materials
National Category
Natural Sciences
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-160270 (URN)978-91-554-8191-9 (ISBN)
Public defence
2011-12-02, Siegbahnsalen, Ångström Laboratory, Lägerhyddsvägen 1, Uppsala, 13:00 (English)
Opponent
Supervisors
Available from: 2011-11-11 Created: 2011-10-19 Last updated: 2011-11-23Bibliographically approved

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Århammar, CeciliaSilvearv, FredrikAhuja, Rajeev

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