Ab Initio Modeling of fcc Fe-Co-Cr-Ni High Entropy Alloys with Full Composition Range

Yang, Songge; Zhong, Yu

doi:10.1007/s11669-021-00905-w

Ab Initio Modeling of fcc Fe-Co-Cr-Ni High Entropy Alloys with Full Composition Range

Journal Article · Mon Jul 12 00:00:00 EDT 2021 · Journal of Phase Equilibria and Diffusion

DOI:https://doi.org/10.1007/s11669-021-00905-w· OSTI ID:1878465

Yang, Songge ^[1]; Zhong, Yu ^[2]

Worcester Polytechnic Inst., MA (United States); Worcester Polytechnic Institute
Worcester Polytechnic Inst., MA (United States)

The Fe-Co-Cr-Ni quaternary system has been studied extensively in the past decade, not only because of the superior properties achieved like high tensile ductility and fracture toughness, but also it is the foundation for the development of FeCrCoNi-based HEAs. However, most of the investigations are mainly focusing on the equiatomic and semi-equiatomic compositions. The physical properties of non-equiatomic compositions are barely explored. In the current work, the ab initio approach is adopted to predict the lattice parameter, structure stabilities, elastic properties, and enthalpy of formations of fcc Fe-Cr-Co-Ni HEA single crystals with the special quasirandom structure (SQS) method. To expand the design of Fe-Co-Cr-Ni HEAs into a full composition range, the current simulations cover all the binaries, ternaries, and the whole quaternary system. The 2-D composition-property contour diagrams are created to show the physical properties in the ternary and quaternary systems. Furthermore, our investigation shows that the fcc alloys' lattice parameter increases with the addition of Fe and Cr and decreases with Ni and Co. In addition to the enthalpy of formation at o K, the shape distortion rate is proposed to be another essential parameter to evaluate crystal stability. The results show the addition of Cr would destabilize the fcc lattice and cause symmetry breaking. Finally, the result of Pugh’s ratio shows that most of the fcc alloys show ductile behavior (P > 1.75), especially for the alloys around Fe₃Ni, FeCo, and Fe₂NiCo (P > 2.5). The brittle behavior (P < 1.75) is located around Fe₃Cr and Fe₂CoCr. Meanwhile, Cr₂NiCo and Cr₂FeNiCo are considered promising compositions to be tried and verified experimentally because of the higher bulk modulus and moderate shear modulus.

View Accepted Manuscript (DOE)

Research Organization:: Florida International Univ. (FIU), Miami, FL (United States)

Sponsoring Organization:: Extreme Science and Engineering Discovery Environment (XSEDE); USDOE

Grant/Contract Number:: FE0030585

OSTI ID:: 1878465

Journal Information:: Journal of Phase Equilibria and Diffusion, Journal Name: Journal of Phase Equilibria and Diffusion Journal Issue: 5 Vol. 42; ISSN 1547-7037

Publisher:: ASM InternationalCopyright Statement

Country of Publication:: United States

Language:: English

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