Role of Static Displacements in Stabilizing Body Centered Cubic High Entropy Alloys

G. D. Samolyuk; Y. N. Osetsky; G. M. Stocks; J. R. Morris

doi:10.1103/PhysRevLett.126.025501

Role of Static Displacements in Stabilizing Body Centered Cubic High Entropy Alloys

G. D. Samolyuk, Y. N. Osetsky, G. M. Stocks, J. R. Morris

Microstructural Evolution Modeling

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34 Scopus citations

Abstract

The configurational entropy of high entropy alloys (HEAs) plays little role in the stabilization of one particular crystal structure over another. We show that disorder-induced atomic displacements help stabilize body centered cubic (bcc) structure HEAs with average valences <4.7. These disorder-induced atomic displacements mimic the temperature-induced vibrations that stabilize the bcc structure of group IV elemental metals at high temperatures. The static displacements are significantly larger than for face centered cubic HEAs, approaching values associated with the Lindemann criterion for melting. Chemical disorder in high entropy alloys have a previously unidentified, nonentropic energy contribution that stabilizes a particular crystalline ground state.

Original language	English
Article number	025501
Journal	Physical Review Letters
Volume	126
Issue number	2
DOIs	https://doi.org/10.1103/PhysRevLett.126.025501
State	Published - Jan 11 2021

Funding

We thank Dr. V. Cooper and Dr. Yuji Ikeda for fruitful discussions and Dr. Yuji Ikeda for help with usage of unfolding phonon software. This work was primarily supported as part of the Energy Dissipation to Defect Evolution (EDDE) Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences (G. D. S., G. M. S., Y. N. O.). J. R. M. was supported for work at Oak Ridge National Laboratory by the U.S. Department of Energy Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. This research used resources of the Compute and Data Environment for Science (CADES) at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy. The authors declare no competing interests. G. D. S., J. R. M., G. M. S., and Y. N. O. designed the research and performed theoretical calculations. G. D. S. and J. R. M. drafted the manuscript and all the other authors participated in further writing and discussions.

Funders	Funder number
Data Environment for Science
U.S. Department of Energy Office of Science
U.S. Department of Energy
Office of Science
Basic Energy Sciences
Oak Ridge National Laboratory
Cades Foundation
Division of Materials Sciences and Engineering

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abstract = "The configurational entropy of high entropy alloys (HEAs) plays little role in the stabilization of one particular crystal structure over another. We show that disorder-induced atomic displacements help stabilize body centered cubic (bcc) structure HEAs with average valences <4.7. These disorder-induced atomic displacements mimic the temperature-induced vibrations that stabilize the bcc structure of group IV elemental metals at high temperatures. The static displacements are significantly larger than for face centered cubic HEAs, approaching values associated with the Lindemann criterion for melting. Chemical disorder in high entropy alloys have a previously unidentified, nonentropic energy contribution that stabilizes a particular crystalline ground state.",

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Role of Static Displacements in Stabilizing Body Centered Cubic High Entropy Alloys

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