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Entropy 2013, 15(10), 4504-4519; doi:10.3390/e15104504
Article

Searching for Next Single-Phase High-Entropy Alloy Compositions

1,2,*  and 1
Received: 22 September 2013; in revised form: 11 October 2013 / Accepted: 16 October 2013 / Published: 18 October 2013
(This article belongs to the Special Issue High Entropy Alloys)
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Abstract: 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.
Keywords: high-entropy alloys; ab initio molecular dynamics simulations; CALPHAD; pair correlation function; diffusion constants; phase diagrams; solid solution; FCC; BCC; HCP high-entropy alloys; ab initio molecular dynamics simulations; CALPHAD; pair correlation function; diffusion constants; phase diagrams; solid solution; FCC; BCC; HCP
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Gao, M.C.; Alman, D.E. Searching for Next Single-Phase High-Entropy Alloy Compositions. Entropy 2013, 15, 4504-4519.

AMA Style

Gao MC, Alman DE. Searching for Next Single-Phase High-Entropy Alloy Compositions. Entropy. 2013; 15(10):4504-4519.

Chicago/Turabian Style

Gao, Michael C.; Alman, David E. 2013. "Searching for Next Single-Phase High-Entropy Alloy Compositions." Entropy 15, no. 10: 4504-4519.


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