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Searching for Next Single-Phase High-Entropy Alloy Compositions
National Energy Technology Laboratory, 1450 Queen Ave SW, Albany, OR 97321, USA
URS Corporation, P.O. Box 1959, Albany, OR 97321, USA
* Author to whom correspondence should be addressed.
Received: 22 September 2013; in revised form: 11 October 2013 / Accepted: 16 October 2013 / Published: 18 October 2013
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
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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.
Gao MC, Alman DE. Searching for Next Single-Phase High-Entropy Alloy Compositions. Entropy. 2013; 15(10):4504-4519.
Gao, Michael C.; Alman, David E. 2013. "Searching for Next Single-Phase High-Entropy Alloy Compositions." Entropy 15, no. 10: 4504-4519.