Journal
ENTROPY
Volume 15, Issue 10, Pages 4504-4519Publisher
MDPI
DOI: 10.3390/e15104504
Keywords
high-entropy alloys; ab initio molecular dynamics simulations; CALPHAD; pair correlation function; diffusion constants; phase diagrams; solid solution; FCC; BCC; HCP
Categories
Funding
- agency of the United States Government
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available