Prediction of Stability, Short-range Order, and Phase Selection in Multi-Principal-Element-Alloys

ORAL

Abstract

We present the capabilities of KKR-CPA-based stability and short-range order (SRO) prediction in multi-component solid-solution alloys for general lattices. The refractory-based AlxTiZrHf and Cantor-type FeMnCoCr are chosen to showcase the powerful predictive capabilities and insights found from our electronic-structure-based thermodynamic linear-response method. For AlxTiZrHf (x=1) we discovered a vacancy-mediated mechanism for phase selection driven by vacancy-atom SRO. Our X-ray diffraction data finds a variant of gamma-brass with 4 vacancies per cell (not 2, as in typical brasses), which was indicated by the calculated SRO. For fcc FeMnCoCr, we monitor energy, stacking fault energy, and SRO and find quantitative agreement with single-crystal data.

*Supported by the U.S. DOE, Office of Science, Basic Energy Sciences, Materials Science & Engineering Division. Work was performed at Ames Laboratory, which is operated by Iowa State University for the U.S. DOE under contract #DE-AC02-07CH11358. We also aknowledge the NSF grant no. 1729350 (DMREF).

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Presenters

  • Prashant Singh

    • Ames Lab

Authors

  • Prashant Singh

    • Ames Lab

  • Andrey V. Smirnov

    • Ames Lab

  • Pratik K Ray

    • Indian Institiute of Technology Ropar, India

  • Matthew J Kramer

    • Ames Lab

  • Sezer Picak

    • Texas A&M University, College Station, TX

  • Yuriy I. Chumlyakov

    • Tomask State University

  • Raymundo Arroyave

    • Texas A&M University, College Station, TX

  • K.G. Pradeep

    • Indian Institute of Technology, Madras, India

  • Ibrahim Karaman

    • Texas A&M University, College Station, TX

  • Duane D Johnson

    • Ames Lab
    • Ames Laboratory, Iowa State University