First-principles prediction of incipient order in arbitrary high-entropy alloys: exemplified in Ti0.25CrFeNiAlx

Singh, Prashant; Smirnov, Andrei; Alam, Aftab; Johnson, Duane

First-principles prediction of incipient order in arbitrary high-entropy alloys: exemplified in Ti0.25CrFeNiAlx

Date

2020-05-01

Authors

Singh, Prashant

Smirnov, Andrei

Alam, Aftab

Johnson, Duane

Organizational Units

Organizational Unit

Ames National Laboratory

Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.

For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.

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Physics and Astronomy

Physics and astronomy are basic natural sciences which attempt to describe and provide an understanding of both our world and our universe. Physics serves as the underpinning of many different disciplines including the other natural sciences and technological areas.

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Materials Science and Engineering

Materials engineers create new materials and improve existing materials. Everything is limited by the materials that are used to produce it. Materials engineers understand the relationship between the properties of a material and its internal structure — from the macro level down to the atomic level. The better the materials, the better the end result — it’s as simple as that.

Organizational Unit

Chemical and Biological Engineering

Department

Ames National LaboratoryPhysics and AstronomyMaterials Science and EngineeringChemical and Biological Engineering

Abstract

Multi-principal-element alloys, including high-entropy alloys, experience segregation or partially-ordering as they are cooled to lower temperatures. For Ti0.25CrFeNiAlx, experiments suggest a partially-ordered B2 phase, whereas CALculation of PHAse Diagrams (CALPHAD) predicts a region of L21+B2 coexistence. We employ first-principles density-functional theory (DFT) based electronic-structure approach to assess stability of phases of alloys with arbitrary compositions and Bravais lattices (A1/A2/A3). In addition, DFT-based linear-response theory has been utilized to predict Warren-Cowley short-range order (SRO) in these alloys, which reveals potentially competing long-range ordered phases. The resulting SRO is uniquely analyzed using concentration-waves analysis for occupation probabilities in partially-ordered states, which is then be assessed for phase stability by direct DFT calculations. Our results are in good agreement with experiments and CALPHAD in Al-poor regions (x ≤ 0.75) and with CALPHAD in Al-rich region (0.75 ≤ x ≤ 1), and they suggest more careful experiments in Al-rich region are needed. Our DFT-based electronic-structure and SRO predictions supported by concentration-wave analysis are shown to be a powerful method for fast assessment of competing phases and their stability in multi-principal-element alloys.