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Stability and Thermodynamics Properties of CrFeNiCoMn/Pd High Entropy Alloys from First Principles

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Abstract

In this study, we focus on structural and thermodynamics properties, as well as phase stability of quinary CrFeCoNiMn and CrFeCoNiPd high-entropy alloys (HEA) for both equiatomic and non-equiatomic compositions. CrFeCoNiMn (Cantor alloy) is a widely studied fcc alloy, while CrFeCoNiPd is a newly reported fcc alloy, being synthesized by intentionally substituting Mn in Cantor alloy by Pd which has a markedly different atomic size and electronegativity from the other constituent elements and has been achieved the better mechanical properties than Cantor alloy in experiments. DFT-based integrated approaches are conducted on these two quinary systems to calculate the structural, electronic structure and magnetic properties at zero K, as well as the free energies as function of temperature including vibrational, configurational mixing entropy and thermal electronic effects. Various SQS models with about 200 atoms were created to simulate the equiatomic HEA and a special non-equiatomic HEA where a principal element has a rather high concentration while other four kinds of element have equal lower concentrations. Comparison between Mn- and Pd-HEAs in both equiatomic and non-equiatomic compositions shows that the stability of Mn- and Pd-HEAs at zero K and finite temperature are dominated by different mechanisms, this can explain the recent experimental observation that a pronounced spatial fluctuation in atomic fraction is much wider in Pd-HEA rather than in Mn-HEA.

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Acknowledgments

The authors acknowledge the Center for Computational Materials Science of the Institute for Materials Research, Tohoku University, for the support of the supercomputing facilities.

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  1. Fracture and Reliability Research Institute, School of Engineering, Tohoku University, 6-6-01 Aramakiaoba, Aoba-ku, Sendai, 980-8579, Japan

    Nguyen-Dung Tran, Arkapol Saengdeejing, Ken Suzuki, Hideo Miura & Ying Chen

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This article is part of a special topical focus in the Journal of Phase Equilibria and Diffusion on the Thermodynamics and Kinetics of High-Entropy Alloys. This issue was organized by Dr. Michael Gao, National Energy Technology Laboratory; Dr. Ursula Kattner, NIST; Prof. Raymundo Arroyave, Texas A&M University; and the late Dr. John Morral, The Ohio State University.

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Fig. S1

Fully relaxed SQS structures of quinary Mn-HEAs (left panel) and Pd-HEAs (right panel)

Fig. S2

Radial distribution function of fully relaxed Mn-HEAs (left panel) and Pd-HEAs (right panel)

Fig. S3

Total and d-orbital partial density of state of fully relaxed Mn-HEAs (left panel) and Pd-HEAs (right panel)

Fig. S4

Lattice vibrational and thermal electronic free energy contributions to Gibbs formation free energy of fully relaxed fcc Mn-HEAs

Fig. S5

Lattice vibrational and thermal electronic free energy contributions to Gibbs formation free energy of fully relaxed fcc Pd-HEAs

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Tran, ND., Saengdeejing, A., Suzuki, K. et al. Stability and Thermodynamics Properties of CrFeNiCoMn/Pd High Entropy Alloys from First Principles. J. Phase Equilib. Diffus. 42, 606–616 (2021). https://doi.org/10.1007/s11669-021-00900-1

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