Short-range order and compositional phase stability in refractory high-entropy alloys via first-principles theory and atomistic modeling: NbMoTa, NbMoTaW, and VNbMoTaW

2023/01/30 by Christopher D. Woodgate, J. B. Staunton · 1 voice · 3 citations
Engineering · #High Entropy Alloys Studies #Advanced Materials Characterization Techniques #High-Temperature Coating Behaviors

paper · doi:10.1103/physrevmaterials.7.013801

openalex publication_date 2023/01/30 · openalex created_date 2023/01/30 · openalex updated_date 2026/07/16

Abstract

Using an all-electron, first-principles, Landau-type theory, we study the nature of short-range order and compositional phase stability in equiatomic refractory high-entropy alloys, NbMoTa, NbMoTaW, and VNbMoTaW. We also investigate selected binary subsystems to provide insight into the physical mechanisms driving order. Our approach examines the short-range order of the solid solutions directly, infers disorder/order transitions, and also extracts parameters suitable for atomistic modeling of diffusional phase transformations. We find a hierarchy of relationships between the chemical species in these materials which promote ordering tendencies. The most dominant is a relative atomic size difference between the 3d element, V, and the other 4d and 5d elements which drives a B32-like order. For systems where V is not present, ordering is dominated by the difference in filling of valence states; pairs of elements that are isoelectronic remain weakly correlated to low temperatures, while pairs with a valence difference present B2-like order. Our estimated order-disorder transition temperature in VNbMoTaW is sufficiently high for us to suggest that SRO in this material may be experimentally observable.

Citations

• Short-range order and its impact on the CrCoNi medium-entropy alloy
• Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron Landau-type theory and atomistic modeling
• The effect of thermal agitaion on atomic arrangement in alloys—II

Cited by

• Interplay between magnetism and short-range order in medium- and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi
• A generalized and adaptable tensor-contraction-based cluster expansion formalism for multicomponent solids
• Emergent B2 chemical orderings in the AlTiVNb and AlTiCrMo refractory high-entropy superalloys studied via first-principles theory and atomistic modelling

Discussions

• Now, my third journal article, this time published in Physical Review Materials in 2023: doi.org/10.1103/Phys... Taking the computational approach developed in our earlier work, this time we examine [bsky, 1 points, 0 comments]

Related

• Compositional phase stability in medium-entropy and high-entropy Cantor-Wu alloys from an ab initio all-electron Landau-type theory and atomistic modeling
• Short-range order in high entropy alloys:Theoretical formulation and application to Mo-Nb-Ta-V-W system
• Order-Disorder Competitive Cooperation in Equiatomic 3d-Transition-Metal Quaternary Alloys: Phase Stability and Electronic Structure
• Monte Carlo simulation of order-disorder transition in refractory high entropy alloys: a data-driven approach
• First-principles prediction of high-entropy-alloy stability