2021/04/06 by Daniel Utt, Utt, Daniel, Alexander Stukowski +3
Engineering · #FOS: Physical sciences #High Entropy Alloys Studies #High Temperature Alloys and Creep #High-Temperature Coating Behaviors #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.2104.02697
openalex publication_date 2021/04/06 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The vacancy concentration at finite temperatures is studied for a series of (CoCrFeMn)1-xNiNixNi alloys by grand-canonical Monte-Carlo (MC) simulations. The vacancy formation energies are calculated from a classical interatomic potential and exhibit a distribution due to the different chemical environments of the vacated sites. In dilute alloys, this distribution features multiple discrete peaks, while concentrated alloys exhibit an unimodal distribution as there are many different chemical environments of similar vacancy formation energy. MC simulations using a numerically efficient bond-counting model confirm that the vacancy concentration even in concentrated alloys may be calculated by the established Maxwell-Boltzmann equation weighted by the given distribution of formation energies. We calculate the variation of vacancy concentration as function of Ni content in the (CoCrFeMn)xNiNi1-xNi and prove the excellent agreement of the thermodynamic model and the results from the grand-canonical Monte-Carlo simulations.