Journal
ACTA MATERIALIA
Volume 140, Issue -, Pages 366-374Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2017.08.045
Keywords
High-entropy alloys; Phase stability; Ab initio calculation
Funding
- Fundamental Research Funds for the Central Universities
- Hungarian Scientific Research Fund [OTKA 109570]
- Swedish Governmental Agency for Innovation Systems (VINNOVA)
- National Key Research and Development Program of China [2016YFB0701302]
- Carl Tryggers Foundations
- National Basic Research Program of China [2014CB644003]
- National Natural Science Foundation of China [51301126]
- Swedish Foundation for International Cooperation in Research and Higher Education (STINT)
- NSF [DMR-1534826]
- Swedish Foundation for Strategic Research (SSF)
- Swedish Research Council (VR)
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1534826] Funding Source: National Science Foundation
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Using ab initio alloy theory, we investigate the lattice stability of paramagnetic AlxCrMnFeCoNi (0 <= x <= 5) high-entropy alloys considering the competing body-centered cubic (bcc) and face-centered cubic (fcc) crystal structures. The theoretical lattice constants increase with increasing x, in good agreement with experimental data. Upon Al addition, the crystal structure changes from fcc to bcc with a broad two-phase field region, in line with observations. The magnetic transition temperature for the bcc structure strongly decreases with x, whereas that for the fee structure shows weak composition dependence. Within their own stability fields, both structures are predicted to be paramagnetic at ambient conditions. Bain path calculations support that within the duplex region both phases are dynamically stable. As compared to AlxCrFeCoNi, equiatomic Mn addition is found to shrink the stability range of the fcc phase and delay the appearance of the bcc phase in terms of Al content, thus favoring the duplex region in 3d-metals based high-entropy alloys. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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