Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity. Issue 19 (12th October 2017)

• Record Type: Journal Article
• Authors: Gao, Michael C.; Gao, Pan; Hawk, Jeffrey A.; Ouyang, Lizhi; Alman, David E.; Widom, Mike
• Is Part Of: Journal of materials research. Volume 32:Issue 19(2017)
• Page Start: 3627
• Page End: 3641
• Publication Date: 2017-10-12
• Subjects: high-entropy alloys, -- thermodynamics, -- elasticity; Materials -- Research -- Periodicals; 620.1105
• DOI: 10.1557/jmr.2017.366
• Languages: English
• ISSNs: 0884-2914

Abstract

Abstract: Abstract : 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 structure is used for the elements and the alloy. The deviation in the calculated elastic properties from ROM for select alloys is small but is susceptible to the choice used for the structures of pure components.