Dresden 2020 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 39: Computational Materials Modelling - Alloys I

MM 39.4: Talk

Wednesday, March 18, 2020, 16:30–16:45, BAR 205

Ab initio study of carbon and nitrogen interstitials in CoCrNi high entropy alloy — •Martin Zelený¹, Igor Moravčík¹, Martin Friák², and Ivo Dlouhý^1,2 — ¹Faculty of Mechanical Engineering, Brno University of Technology, Brno, Czech Republic — ²Institute of Physics of Materials, Czech Academy of Sciences, Brno, Czech Republic

Twinning-induced plasticity of CoCrNi medium entropy alloy (MEA) is responsible for its extraordinary strength-ductility-toughness combination. In present work we used density functional theory to investigate the effect of interstitial nitrogen and carbon atoms on phase stability, stacking-fault energy and magnetic properties. To describe alloys with chemical disorder as MEAs we employed directionally-optimized supercell-based quasirandom structures. We found that both elements stabilize fcc structure with respect to hcp structure which results in lower probability to create a stacking fault. On the other hand, the effect on magnetic properties is negligible.