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Title: First-principles prediction of high-entropy-alloy stability

High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEAs exhibit desirable properties, such as high specific strength, ductility, and corrosion resistance, while challenging the scientist to make confident predictions in the face of multiple competing phases. We demonstrate phase stability in the multicomponent alloy system of Cr–Mo–Nb–V, for which some of its binary subsystems are subject to phase separation and complex intermetallic-phase formation. Our first-principles calculation of free energy predicts that the configurational entropy stabilizes a single body-centered cubic (BCC) phase from T = 1700 K up to melting, while precipitation of a complex intermetallic is favored at lower temperatures. We form the compound experimentally and confirm that it develops as a single BCC phase from the melt, but that it transforms reversibly at lower temperatures.
Authors:
 [1] ;  [1] ;  [2] ;  [3]
  1. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering
  2. National Energy Technology Lab. (NETL), Albany, OR (United States)
  3. Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Physics
Publication Date:
Grant/Contract Number:
FE0004000; SC0014506; DMR160149; DMR-1611180; W911NF-13-1-0438
Type:
Accepted Manuscript
Journal Name:
npj Computational Materials
Additional Journal Information:
Journal Volume: 3; Journal ID: ISSN 2057-3960
Publisher:
Nature Publishing Group
Research Org:
National Energy Technology Lab. (NETL), Albany, OR (United States); Carnegie Mellon Univ., Pittsburgh, PA (United States); Univ. of Tennessee, Knoxville, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE Office of Fossil Energy (FE); National Science Foundation (NSF); US Army Research Office (ARO)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; atomistic models; metals and alloys; structure of solids and liquids
OSTI Identifier:
1482355

Feng, Rui, Liaw, Peter K., Gao, Michael C., and Widom, Michael. First-principles prediction of high-entropy-alloy stability. United States: N. p., Web. doi:10.1038/s41524-017-0049-4.
Feng, Rui, Liaw, Peter K., Gao, Michael C., & Widom, Michael. First-principles prediction of high-entropy-alloy stability. United States. doi:10.1038/s41524-017-0049-4.
Feng, Rui, Liaw, Peter K., Gao, Michael C., and Widom, Michael. 2017. "First-principles prediction of high-entropy-alloy stability". United States. doi:10.1038/s41524-017-0049-4. https://www.osti.gov/servlets/purl/1482355.
@article{osti_1482355,
title = {First-principles prediction of high-entropy-alloy stability},
author = {Feng, Rui and Liaw, Peter K. and Gao, Michael C. and Widom, Michael},
abstractNote = {High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEAs exhibit desirable properties, such as high specific strength, ductility, and corrosion resistance, while challenging the scientist to make confident predictions in the face of multiple competing phases. We demonstrate phase stability in the multicomponent alloy system of Cr–Mo–Nb–V, for which some of its binary subsystems are subject to phase separation and complex intermetallic-phase formation. Our first-principles calculation of free energy predicts that the configurational entropy stabilizes a single body-centered cubic (BCC) phase from T = 1700 K up to melting, while precipitation of a complex intermetallic is favored at lower temperatures. We form the compound experimentally and confirm that it develops as a single BCC phase from the melt, but that it transforms reversibly at lower temperatures.},
doi = {10.1038/s41524-017-0049-4},
journal = {npj Computational Materials},
number = ,
volume = 3,
place = {United States},
year = {2017},
month = {11}
}

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