Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron Landau-type theory and atomistic modeling

2022/03/17 by Christopher D. Woodgate, J. B. Staunton · 1 voice · 12 citations
Engineering · #Advanced materials and composites #High Entropy Alloys Studies #High-Temperature Coating Behaviors

paper · doi:10.1103/physrevb.105.115124

openalex publication_date 2022/03/17 · openalex created_date 2022/04/03 · openalex updated_date 2026/08/01

Abstract

Short-range order in high-entropy alloys (HEA) prompts exciting physical questions: What are the implications for material properties, and what underlying mechanisms are drivers? In this theoretical work the authors describe a rigorous, first-principles approach combined with atomistic modeling to assess the nature of compositional order in the prototypical HEA, NiCoFeMnCr, and its derivatives. In particular, this work shows that finding the range of interactions, and representing the resulting behavior in reciprocal space, is important for understanding the stability of these materials.

Citations

• Microstructures and properties of high-entropy alloys
• Verification of Short-Range Order and Its Impact on the Properties of the CrCoNi Medium Entropy Alloy
• Ab initio calculations of the phase behavior and subsequent magnetostriction of Fe1−xGax within the disordered local moment picture
• The effect of thermal agitaion on atomic arrangement in alloys—II
• Special points for Brillouin-zone integrations

Cited by

• Interplay between magnetism and short-range order in medium- and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi
• Short-range order and compositional phase stability in refractory high-entropy alloys via first-principles theory and atomistic modeling: NbMoTa, NbMoTaW, and VNbMoTaW
• Emergent B2 chemical orderings in the AlTiVNb and AlTiCrMo refractory high-entropy superalloys studied via first-principles theory and atomistic modelling
• Lattice vacancy migration barriers in Fe-Ni alloys, and an indication as to why Ni atoms diffuse slowly: A first-principles study
• Tailoring microstructures with mild magnetic-field processing: A case study of CuNiFe alloys
• Revisiting Néel 60 years on: The magnetic anisotropy of L10 FeNi (tetrataenite)
• Collinear-spin machine learned interatomic potential for Fe7Cr2Ni alloy
• Competition between phase ordering and phase segregation in the TixNbMoTaW and TixVNbMoTaW refractory high-entropy alloys
• Integrated ab initio modelling of atomic ordering and magnetic anisotropy for design of FeNi-based magnets
• Structure, short-range order, and phase stability of the AlxCrFeCoNi high-entropy alloy: insights from a perturbative, DFT-based analysis
• BraWl: Simulating the thermodynamics and phase stability of multicomponent alloys using conventional and enhanced sampling techniques
• Information Entropy Based Crystal Structure Prediction of Chemically Disordered Alloys via Graph Convolutional Neural Networks

Discussions

• Next, my first 'first-author' article, published as an #EditorsSuggestion in Physical Review B in 2022: doi.org/10.1103/Phys... We proposed a new technique for studying phase equilibria in #HighEntr [bsky, 1 points, 0 comments]

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