reposiTUm: Correlation of ab initio methods with experimental phase exploration of TM-Al/Si-C thin film materials

DC Element

Wert

Sprache

dc.contributor.author

Gutschka, Christian

dc.contributor.author

Richter, Sophie

dc.contributor.author

Hahn, Rainer

dc.contributor.author

Wojcik, Tomasz

dc.contributor.author

Ntemou, Eleni

dc.contributor.author

Primetzhofer, Daniel

dc.contributor.author

Kolozsvári, Szilard

dc.contributor.author

Polcik, P

dc.contributor.author

Jerg, Carmen

dc.contributor.author

Ramm, J.

dc.contributor.author

Riedl-Tragenreif, Helmut

dc.date.accessioned

2025-10-13T08:46:43Z

dc.date.available

2025-10-13T08:46:43Z

dc.date.issued

2025-09-15

dc.identifier.citation

<div class="csl-bib-body"> <div class="csl-entry">Gutschka, C., Richter, S., Hahn, R., Wojcik, T., Ntemou, E., Primetzhofer, D., Kolozsvári, S., Polcik, P., Jerg, C., Ramm, J., & Riedl-Tragenreif, H. (2025, September 15). <i>Correlation of ab initio methods with experimental phase exploration of TM-Al/Si-C thin film materials</i> [Poster Presentation]. FEMS EUROMAT 2025, Granada, Spain. http://hdl.handle.net/20.500.12708/219906</div> </div>

dc.identifier.uri

http://hdl.handle.net/20.500.12708/219906

dc.description.abstract

Thin films, consisting of Transition Metal Carbides (TMCs), are known for their remarkable thermal stability, with melting points reaching up to 4000 °C, and their excellent mechanical properties, including exceptional hardness. These properties make Physical Vapor Deposited (PVD) TMCs indispensable materials for challenging applications in the aerospace and tooling industries. Nevertheless, their limited oxidation resistance inspires the alloying of strong oxide formers such as Al and Si to improve their high-temperature performance. Setting the focus on metastable, fcc-structured, TM-X-C (TM = Ti, Zr, Hf, Ta, W and X = Al, Si) solid solutions, Density Functional Theory (DFT) was used in order to access the metastable solubility trends, by the means energy of formation and unit cell distortion. In a second step, these theoretical findings are correlated with an experimental approach in which over 260 different compositions within these ten material systems are grown by combinatorial magnetron sputtering. Phase formation, mechanical properties, and oxidation resistance are subsequently analyzed by X-ray diffraction, nanoindentation (CSM method), and Transmission Electron Microscopy (TEM) for selected states. The comprehensive analysis of structure-property relationships of these ternary TMC thin films provides crucial insights into the so-far relatively unexplored phase space and opens up opportunities for advanced applications. Keywords: Carbides; Phase screening; Structure-mechanical properties; Oxide formers; PVD;

dc.description.sponsorship

Christian Doppler Forschungsgesells

dc.description.sponsorship

FWF - Österr. Wissenschaftsfonds

dc.language.iso

dc.subject

Carbides

dc.subject

thin films

dc.subject

ab initio

dc.subject

oxidation

dc.subject

DFT

dc.title

Correlation of ab initio methods with experimental phase exploration of TM-Al/Si-C thin film materials

dc.type

Presentation

dc.type

Vortrag

dc.contributor.affiliation

Physics and Astronomy - Uppsala University (Uppsala, SE)

dc.contributor.affiliation

Plansee (Germany)

dc.contributor.affiliation

Plansee (Germany)

dc.contributor.affiliation

Oerlikon (Liechtenstein)

dc.contributor.affiliation

Oerlikon (Liechtenstein)

dc.relation.grantno

CDL-SEC

dc.relation.grantno

PAT1205324

dc.type.category

Poster Presentation

tuw.project.title

Oberflächentechnik von hochbeanspruchten Präzisionskomponenten

tuw.project.title

Unravelling the Solid Self-Lubrication Mechanisms of Boron Oxide on Transition Metal Boride Thin Films

tuw.researchinfrastructure

Röntgenzentrum

tuw.researchinfrastructure

Universitäre Service-Einrichtung für Transmissionselektronenmikroskopie

tuw.researchinfrastructure

Vienna Scientific Cluster

tuw.researchTopic.id

tuw.researchTopic.name

Surfaces and Interfaces

tuw.researchTopic.name

Computational Materials Science

tuw.researchTopic.value

tuw.publication.orgunit

E308-01-2 - Forschungsgruppe Angewandte Oberflächentechnik

tuw.publication.orgunit

E308-03-1 - Forschungsgruppe Metallurgische Verarbeitungstechnologien

tuw.author.orcid

0009-0005-2977-053X

tuw.author.orcid

0000-0002-5784-2108

tuw.author.orcid

0000-0002-7322-8108

tuw.author.orcid

0000-0001-5091-5215

tuw.author.orcid

0000-0002-8518-2661

tuw.author.orcid

0000-0002-5815-3742

tuw.author.orcid

0000-0002-3397-7681

tuw.author.orcid

0000-0002-8108-1185

tuw.event.name

FEMS EUROMAT 2025

tuw.event.startdate

14-09-2025

tuw.event.enddate

18-09-2025

tuw.event.online

On Site

tuw.event.type

Event for scientific audience

tuw.event.place

Granada

tuw.event.country

tuw.event.institution

Federation of European Materials Societies

tuw.event.presenter

Gutschka, Christian

tuw.event.track

Multi Track

wb.sciencebranch

Maschinenbau

wb.sciencebranch

Werkstofftechnik

wb.sciencebranch.oefos

2030

wb.sciencebranch.oefos

2050

wb.sciencebranch.value

item.languageiso639-1

item.grantfulltext

none

item.openairetype

conference poster not in proceedings

item.openairecristype

http://purl.org/coar/resource_type/c_18co

item.cerifentitytype

Publications

item.fulltext

no Fulltext

crisitem.project.funder

Christian Doppler Forschungsgesells

crisitem.project.funder

FWF - Österr. Wissenschaftsfonds

crisitem.project.grantno

CDL-SEC

crisitem.project.grantno

PAT1205324

crisitem.author.dept

E308-01-2 - Forschungsgruppe Angewandte Oberflächentechnik

crisitem.author.dept

E308-01-2 - Forschungsgruppe Angewandte Oberflächentechnik

crisitem.author.dept

E308-01-2 - Forschungsgruppe Angewandte Oberflächentechnik

crisitem.author.dept

E308-03-1 - Forschungsgruppe Metallurgische Verarbeitungstechnologien

crisitem.author.dept

Uppsala University

crisitem.author.dept

Plansee (Germany)

crisitem.author.dept

Plansee (Germany)

crisitem.author.dept

Oerlikon (Liechtenstein)

crisitem.author.dept

Oerlikon (Liechtenstein)

crisitem.author.dept

E308-01-2 - Forschungsgruppe Angewandte Oberflächentechnik

crisitem.author.orcid

0009-0005-2977-053X

crisitem.author.orcid

0000-0002-5784-2108

crisitem.author.orcid

0000-0002-7322-8108

crisitem.author.orcid

0000-0001-5091-5215

crisitem.author.orcid

0000-0002-8518-2661

crisitem.author.orcid

0000-0002-5815-3742

crisitem.author.orcid

0000-0002-3397-7681

crisitem.author.orcid

0000-0002-8108-1185

crisitem.author.parentorg

E308-01 - Forschungsbereich Werkstoffwissenschaft

crisitem.author.parentorg

E308-01 - Forschungsbereich Werkstoffwissenschaft

crisitem.author.parentorg

E308-01 - Forschungsbereich Werkstoffwissenschaft

crisitem.author.parentorg

E308-03 - Forschungsbereich Werkstofftechnik

crisitem.author.parentorg

E308-01 - Forschungsbereich Werkstoffwissenschaft

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