Computational modeling of high-entropy alloys: Structures, thermodynamics and elasticity

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, C...

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Bibliographic Details
Published inJournal of materials research Vol. 32; no. 19; pp. 3627 - 3641
Main Authors Gao, Michael C., Gao, Pan, Hawk, Jeffrey A., Ouyang, Lizhi, Alman, David E., Widom, Mike
Format Journal Article
LanguageEnglish
Published New York, USA Cambridge University Press 16.10.2017
Springer International Publishing
Springer Nature B.V
Materials Research Society
Subjects
Alloys
Applied and Technical Physics
Approximation
Biomaterials
Body centered cubic lattice
Close packed lattices
Computation
Computer simulation
Crystal structure
Elastic properties
Elasticity
Energy
Entropy
Face centered cubic lattice
High entropy alloys
Inorganic Chemistry
Laboratories
Lattice parameters
Materials Engineering
Materials research
MATERIALS SCIENCE
Mathematical models
Nanotechnology
Phase transitions
Physical properties
Review
Simulation
Solid solutions
Temperature
Thermodynamics
high-entropy alloys
thermodynamics
elasticity
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Summary: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.
Bibliography:CONTR-PUB-308
USDOE
FE0004000
ISSN:0884-2914
2044-5326
DOI:10.1557/jmr.2017.366