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Modelling ordering in phase diagrams using insights from first-principles: application to zirconium carbide.

We would like to announce an upcoming presentation in the in the School of Metallurgy & Materials which is free to attend either in person or online. This talk is part of the Met and Mat Seminar Series series

SPEAKER: Theresa Davey, Assistant Professor at Tohoku University
DATE and TIME: Tuesday 30 May 2023, 13:00-14:00
LOCATION: GC13 and ZOOM.

Phase diagrams are an essential tool in materials design, however, the creation of high accuracy phase diagrams traditionally requires a vast amount of experimental data. This presentation shows how theoretical calculations can be used to complement experimental methods to accelerate the process of phase diagram development and to discover new features. Zirconium carbide, an ultra-high temperature ceramic which may be used in nuclear and aerospace applications, is used an example to illustrate this concept. Single phase solid solution zirconium carbide can be used as a tuneable ceramic as its thermal and mechanical properties change significantly with composition. First-principles calculations were used to probe parts of the phase diagram that are challenging to access experimentally, revealing a homologous series of ordered zirconium carbides at relatively low temperature, as well as their disordering behaviour. These results provide a lot of insight that can guide future synthesis efforts, as well as unveiling new features that can be used for designing future advanced materials.

To participate in any of our events, please email info@bmeta.co.uk

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Study on the Review of the list of Critical Raw Materials.

http://hytechcycling.eu/wp-content/uploads/Study-on-the-review-of-the-list-of-Critical-Raw-Materials.pdf