Short-range order in face-centered cubic VCoNi alloys
Tatiana Kostiuchenko (Skolkovo Institute of Science and Technology)
Andrei V. Ruban (KTH Royal Institute of Technology, Materials Center Leoben GmbH)
Jörg Neugebauer (Max-Planck-Institut für Eisenforschung)
Alexander Shapeev (Skolkovo Institute of Science and Technology)
F.H.W. Kormann (Max-Planck-Institut für Eisenforschung, TU Delft - (OLD) MSE-7)
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Abstract
Concentrated solid solutions including the class of high entropy alloys (HEAs) have attracted enormous attention recently. Among these alloys a recently developed face-centered cubic (fcc) equiatomic VCoNi alloy revealed extraordinary high yield strength, exceeding previous high-strength fcc CrCoNi and FeCoNiCrMn alloys. Significant lattice distortions had been reported in the VCoNi solid solution. There is, however, a lack of knowledge about potential short-range order (SRO) and its implications for most of these alloys. We performed first-principles calculations and Monte Carlo simulations to compute the degree of SRO for fcc VCoNi, namely, by utilizing the coherent-potential approximation in combination with the generalized perturbation method as well as the supercell method in combination with recently developed machine-learned potentials. We analyze the chemical SRO parameters as well as the impact on other properties such as relaxation energies and lattice distortions.
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