Searching for Next Single-Phase High-Entropy Alloy Compositions

By Michael C. Gao, David E. Alman. Entropy, 2013

308 citations recorded by the source corpus.

There has been considerable technological interest in high-entropy alloys (HEAs) since the initial publications on the topic appeared in 2004. However, only several of the alloys investigated are truly single-phase solid solution compositions. These include the FCC alloys CoCrFeNi and CoCrFeMnNi based on 3d transition metals elements and BCC alloys NbMoTaW, NbMoTaVW, and HfNbTaTiZr based on refractory metals. The search for new single-phase HEAs compositions has been hindered by a lack of an effective scientific strategy for alloy design. This report shows that the chemical interactions and atomic diffusivities predicted from ab initio molecular dynamics simulations which are closely related to primary crystallization during solidification can be used to assist in identifying single phase high-entropy solid solution compositions. Further, combining these simulations with phase diagram calculations via the CALPHAD method and inspection of existing phase diagrams is an effective strategy to accelerate the discovery of new single-phase HEAs. This methodology was used to predict new single-phase HEA compositions. These are FCC alloys comprised of CoFeMnNi, CuNiPdPt and CuNiPdPtRh, and HCP alloys of CoOsReRu.

Subfields: Aerospace Engineering, Biomedical Engineering, Mechanical Engineering

View Paper: https://www.semanticscholar.org/paper/93d9b0317d6309ff9690445edfaa37bc2458d077

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Citations in the corpus

Thermodynamics of concentrated solid solution alloys (2017, methodology): “The total number of single-phase CSSA reported in the literature is still very limited, and one possible reason may be lack of effective searching guidelines [9,10].”
Hume-Rothery for HEA classification and self-organizing map for phases and properties prediction (2017, background): “Several studies were aimed at finding single-phase HEAs [11-16].”