DPG Phi
Verhandlungen
Verhandlungen
DPG

Regensburg 2022 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

MM: Fachverband Metall- und Materialphysik

MM 28: Transport in Materials: Diffusion / Electrical Transport & Magnetism

MM 28.5: Talk

Thursday, September 8, 2022, 11:15–11:30, H44

On correlations between local chemistry, distortions and kinetics in high entropy nitrides: an ab initio studyDavid Holec1, •Ganesh K. Nayak1, Andreas Kretschmer2, Paul H. Mayrhofer2, Marcus Hans3, and Jochen M. Schneider31Department of Materials Science, Montanuniversität Leoben, Leoben, Austria — 2Institute of Materials Science and Technology, TU Wien, Vienna, Austria — 3Materials Chemistry, RWTH Aachen University, Aachen, Germany

High entropy alloys (HEAs) have triggered significant scientific interest due to their unusual structural stability combined with excellent mechanical and other functional properties. Recently, exploration of materials used as protective coatings has also entered this room by exploring high entropy borides, oxides, carbides, and nitrides. These chemically complex systems provide huge combinatorial space for tuning the composition, hence making the experimental exploration tedious. High-throughput simulations based on unbiased ab initio calculations provide an ideal tool to guide the experiments.

We will show that for high entropy nitrides (HENs), strain is equally important for the stabilization as entropy. Our predictions were validated by experimental investigations on the thermal stability of selected HEN coatings. The predicted structures are further characterized in terms of their local distortions, one of the core effects of HEAs. Another core effect is sluggish bulk diffusion. Therefore, in the second part of the talk, we will explore correlations between migration barriers for bulk diffusion, local chemical compositions, and local distortions.

100% | Mobile Layout | Deutsche Version | Contact/Imprint/Privacy
DPG-Physik > DPG-Verhandlungen > 2022 > Regensburg