Speaker
Description
Our theoretical study is focused on the medium entropy alloy CoCrNi. By the means of ab initio methods we described the effect of atomic ordering, magnetization and ongoing electronic charge transfer on the alloy‘s phase stability. The ab initio simulations were done on 216 atom supercells in either fcc or hcp crystal lattices. For each crystal lattice type we used six different atomic distributions with varying levels of ordering. For charge transfer analysis we employed the method developed by R. Bader. Evaluation of phase stability was done by calculating the mixing enthalpy for the structures. Clear trends were found for local magnetic moments related to the composition of the 1st nearest neighbour shell. Charge transfer is present in the alloy as Cr will always release electrons while the other two elements are mostly accepting them. There is also a dependence on the 1st nearest neighbours similar as for the local magnetic moments.
(for details see P. Papež et al., Mater. Chem. Phys. 304 (2023) 127783,
https://doi.org/10.1016/j.matchemphys.2023.127783)
