Berlin 2024 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 13: Phase Transformations I
MM 13.3: Talk
Monday, March 18, 2024, 16:15–16:30, C 230
The impact of spin-polarization, atomic ordering and charge transfer on the stability of CoCrNi alloy — •Pavel Papež1,2, Martin Zelený1, Martin Friák2, and Ivo Dlouhý1,2 — 1Institute of Materials Science and Engineering, Faculty of Mechanical Engineering, Brno University of Technology, Brno, Czech Republic — 2Institute of Physics of Materials, Czech Academy of Sciences, Žižkova 22, Brno, 616 00, Czech Republic
Our theoretical study analyzes the impact of atomic ordering, magnetization and ongoing charge transfer on the phase stability of the medium entropy CoCrNi alloy. The study was performed using ab-initio calculations employing simulation supercells containing 216 atoms. The supercells contained either fcc or hcp lattice sites as obtained by changing the stacking of atomic planes. For each lattice type we used six different distributions of atoms with different levels of ordering. For charge transfer analysis we employed the method developed by R. Bader. To evaluate the phase stability we have calculated the mixing enthalpy of the structures revealing differences caused by ordering. Regarding the impact of the 1st nearest neighbours (NN) on the local magnetic moments of atoms, we found clear trends in Co, Cr and Ni atoms depending on the 1st NN Cr atoms. The charge transfer exhibits similarly clear trends in which Cr releases its electrons to the two other elements and even this effect has clear dependence on Cr in 1st NN (for details see P.Papež et al., Mater. Chem. Phys. 304 (2023) 127783, https://doi.org/10.1016/j.matchemphys.2023.127783)
Keywords: ab-initio; medium entropy alloy; CoCrNi; short-range ordering; charge transfer