skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Predictive multiphase evolution in Al-containing high-entropy alloys

Abstract

The ability to predict and understand phases in high-entropy alloys (HEAs) is still being debated, and primarily true predictive capabilities derive from the known thermodynamics of materials. The present work demonstrates that prior work using high-throughput first-principles calculations may be further utilized to provide direct insight into the temperature- and composition-dependent phase evolution in HEAs, particularly Al-containing HEAs with a strengthening multiphase microstructure. Using a simple model with parameters derived from first-principles calculations, we reproduce the major features associated with Al-containing phases, demonstrating a generalizable approach for exploring potential phase evolution where little experimental data exists. Neutron scattering, in situ microscopy, and calorimetry measurements suggest that our high-throughput Monte Carlo technique captures both qualitative and quantitative features for both intermetallic phase formation and microstructure evolution at lower temperatures. This study provides a simple approach to guide HEA development, including ordered multi-phase HEAs, which may prove valuable for structural applications.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [3]; ORCiD logo [3]; ORCiD logo [4]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Advanced Research Systems, Macungie, PA (United States)
  2. Univ. of Tennessee, Knoxville, TN (United States)
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1490584
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Santodonato, Louis J., Liaw, Peter K., Unocic, Raymond R., Bei, Hongbin, and Morris, James R. Predictive multiphase evolution in Al-containing high-entropy alloys. United States: N. p., 2018. Web. doi:10.1038/s41467-018-06757-2.
Santodonato, Louis J., Liaw, Peter K., Unocic, Raymond R., Bei, Hongbin, & Morris, James R. Predictive multiphase evolution in Al-containing high-entropy alloys. United States. doi:10.1038/s41467-018-06757-2.
Santodonato, Louis J., Liaw, Peter K., Unocic, Raymond R., Bei, Hongbin, and Morris, James R. Tue . "Predictive multiphase evolution in Al-containing high-entropy alloys". United States. doi:10.1038/s41467-018-06757-2. https://www.osti.gov/servlets/purl/1490584.
@article{osti_1490584,
title = {Predictive multiphase evolution in Al-containing high-entropy alloys},
author = {Santodonato, Louis J. and Liaw, Peter K. and Unocic, Raymond R. and Bei, Hongbin and Morris, James R.},
abstractNote = {The ability to predict and understand phases in high-entropy alloys (HEAs) is still being debated, and primarily true predictive capabilities derive from the known thermodynamics of materials. The present work demonstrates that prior work using high-throughput first-principles calculations may be further utilized to provide direct insight into the temperature- and composition-dependent phase evolution in HEAs, particularly Al-containing HEAs with a strengthening multiphase microstructure. Using a simple model with parameters derived from first-principles calculations, we reproduce the major features associated with Al-containing phases, demonstrating a generalizable approach for exploring potential phase evolution where little experimental data exists. Neutron scattering, in situ microscopy, and calorimetry measurements suggest that our high-throughput Monte Carlo technique captures both qualitative and quantitative features for both intermetallic phase formation and microstructure evolution at lower temperatures. This study provides a simple approach to guide HEA development, including ordered multi-phase HEAs, which may prove valuable for structural applications.},
doi = {10.1038/s41467-018-06757-2},
journal = {Nature Communications},
issn = {2041-1723},
number = 1,
volume = 9,
place = {United States},
year = {2018},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 5 works
Citation information provided by
Web of Science

Figures / Tables:

Fig. 1 Fig. 1: Monte Carlo simulations of a two-step cooling transformation in the AlCoCrFeNi HEA. The atomic distributions for a series of different cubic unit cells, where each unit cell contains one α and one β site. The supercells are “cut” to highlight configurational ordering, such that the side surfaces containmore » Al-rich α sites, and the top surface contains Al-poor β sites. Based upon the element-specific long-range order parameters (Fig. 3c), we find that the high-temperature phase is a disordered solid solution, which transitions to a partially ordered phase during cooling to 800 °C. Upon further cooling, the partially ordered phase transforms into a mixture of disordered Cr-Fe-enriched BCC and strongly ordered Al-Co-Nienriched B2 phases« less

Save / Share:

Works referenced in this record:

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004

  • Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
  • Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
  • DOI: 10.1002/adem.200300567

    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.