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Computational Modeling Of High-Entropy Alloys: Structures, Thermodynamics And Elasticity, Michael C. Gao, Pan Gao, Jeffrey A. Hawk, Lizhi Ouyang, David E. Alman, Mike Widom
Computational Modeling Of High-Entropy Alloys: Structures, Thermodynamics And Elasticity, Michael C. Gao, Pan Gao, Jeffrey A. Hawk, Lizhi Ouyang, David E. Alman, Mike Widom
Mathematical Sciences Faculty Research
This article provides a short review on computational modeling on the formation, thermodynamics, and elasticity of single-phase high-entropy alloys (HEAs). Hundreds of predicted single-phase HEAs were re-examined using various empirical thermo-physical parameters. Potential BCC HEAs (CrMoNbTaTiVW, CrMoNbReTaTiVW, and CrFeMoNbReRuTaVW) were suggested based on CALPHAD modeling. The calculated vibrational entropies of mixing are positive for FCC CoCrFeNi, negative for BCC MoNbTaW, and near-zero for HCP CoOsReRu. The total entropies of mixing were observed to trend in descending order: CoCrFeNi > CoOsReRu > MoNbTaW. Calculated lattice parameters agree extremely well with averaged values estimated from the rule of mixtures (ROM) if the same crystal …