Dresden 2017 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 42: Topical session: Data driven materials design - high throughput
MM 42.3: Vortrag
Mittwoch, 22. März 2017, 12:45–13:00, BAR 205
High throughput modelling of novel borides — •David Holec1, Vincent Moraes2, Mirjam Arndt3, Peter Polcik4, and Paul Mayrhofer5 — 1Department of Physical Metallurgy and Materials Testing, Montanuniversität Leoben, Leoben, Austria — 2Christian Doppler Laboratory for Application Oriented Coating Development at the Institute of Materials Science and Technology, TU Wien, Vienna, Austria — 3Oerlikon Balzers, Oerlikon Surface Solutions AG, Balzers, Liechtenstein — 4Plansee Composite Materials GmbH, Lechbruck am See, Germany — 5Institute of Materials Science and Technology, TU Wien, Vienna, Austria
Recently, computationally-driven understanding and exploring of materials have gained a lot of attention. One very prominent example of the fruitful symbiosis between theory and experiment is protective coatings based on nitrides. There, modelling serves as a reliable trend-giver and often provides also quantitative predictions.
In the quest of exploring new hard materials, we employ high-throughput ab initio modelling to transition metal borides, in order to characterise their structure, stability, and mechanical properties. The obtained trends are used for deciding on perspective systems (e.g., the Ti-W-B system) for further experimental validation and application-orientated coating development.