Short-range order in face-centered cubic VCoNi alloys

Tatiana Kostiuchenko, Andrei V. Ruban, Jörg Neugebauer, Alexander Shapeev, Fritz Körmann

Research output: Contribution to journalArticlepeer-review

21 Citations (Scopus)


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.

Original languageEnglish
Article number113802
JournalPhysical Review Materials
Issue number11
Publication statusPublished - 4 Nov 2020


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