<div class="csl-bib-body">
<div class="csl-entry">Gutschka, C., Zauner, L., Holec, D., & Riedl-Tragenreif, H. (2024, June 11). <i>The influence of Si alloying on the structure, stability & mechanical properties of group IV transition metal diborides: A first-principles study</i> [Conference Presentation]. ÖGV Seminar 2024, Villach, Austria.</div>
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dc.identifier.uri
http://hdl.handle.net/20.500.12708/204197
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dc.description.abstract
Transition metal diborides are well known for their high temperature stability and hardness, making them excellent candidates for Physical Vapour Deposited (PVD) thin films. A further improvement of both their oxidation resistance and fracture toughness is a current objective in research. Several alloy concepts have been proposed, while the formation of solid solutions of the diborides with silicon in particular has drawn attention very recently.
Up to the current date, the phase stabilities, mechanical properties and vacancy energetics of such, supposably metastable, alloy phases has seen little to no theoretical investigation however and this study tries to fill this gap by examining the Ti-Si-B2, Zr-Si-B2 and Hf-Si-B2 system with the help of Density Functional Theory (DFT).
The study discouvered a clear preference of Si to be positioned on the B sublattice and solubility limits of Si for each investigated diboride were established. The simulated elastic properties revealed a decrease in elastic moduli for increasing alloy contents, while a structural instability of AlB2-type compounds, with respect to metal vacancies, could be found.
en
dc.description.sponsorship
Christian Doppler Forschungsgesells
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dc.language.iso
en
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dc.subject
Borides
en
dc.subject
DFT
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dc.subject
Si alloying
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dc.subject
Ternary diborides
en
dc.subject
Phase stabilities
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dc.title
The influence of Si alloying on the structure, stability & mechanical properties of group IV transition metal diborides: A first-principles study
en
dc.type
Presentation
en
dc.type
Vortrag
de
dc.relation.grantno
CDL-SEC
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dc.type.category
Conference Presentation
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tuw.project.title
Oberflächentechnik von hochbeanspruchten Präzisionskomponenten
