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Article
First-principles prediction of incipient order in arbitrary high-entropy alloys: exemplified in Ti0.25CrFeNiAlx
Acta Materialia
  • Prashant Singh, Ames Laboratory
  • Andrei V. Smirnov, Ames Laboratory
  • Aftab Alam, Indian Institute of Technology Bombay
  • Duane D. Johnson, Iowa State University and Ames Laboratory
Document Type
Article
Publication Version
Submitted Manuscript
Publication Date
5-1-2020
DOI
10.1016/j.actamat.2020.02.063
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.

Comments

This is a manuscript of an article published as Singh, Prashant, A. V. Smirnov, Aftab Alam, and Duane D. Johnson. "First-principles prediction of incipient order in arbitrary high-entropy alloys: exemplified in Ti0.025CrFeNiAlx." 189 Acta Materialia (2020): 248-254. DOI: 10.1016/j.actamat.2020.02.063. Posted with permission.

Copyright Owner
Acta Materialia Inc.
Language
en
File Format
application/pdf
Citation Information
Prashant Singh, Andrei V. Smirnov, Aftab Alam and Duane D. Johnson. "First-principles prediction of incipient order in arbitrary high-entropy alloys: exemplified in Ti0.25CrFeNiAlx" Acta Materialia Vol. 189 (2020) p. 248 - 254
Available at: http://works.bepress.com/duane_johnson/161/