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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 Laboratory (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:
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. https://doi.org/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. https://doi.org/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},
number = 1,
volume = 9,
place = {United States},
year = {Tue Oct 30 00:00:00 EDT 2018},
month = {Tue Oct 30 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
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Cited by: 85 works
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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

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journal, May 2004

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  • Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
  • DOI: 10.1002/adem.200300567

Solid Solution or Intermetallics in a High-Entropy Alloy
journal, August 2009

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Mechanical performance of the Al x CoCrCuFeNi high-entropy alloy system with multiprincipal elements
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Microstructure characterization of Al x CoCrCuFeNi high-entropy alloy system with multiprincipal elements
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Decomposition in multi-component AlCoCrCuFeNi high-entropy alloy
journal, January 2011


A critical review of high entropy alloys and related concepts
journal, January 2017


Thermodynamics of concentrated solid solution alloys
journal, October 2017


Liquid phase separation in transition element high entropy alloys
journal, July 2017


Microstructure and mechanical property of as-cast, -homogenized, and -deformed AlxCoCrFeNi (0≤x≤2) high-entropy alloys
journal, November 2009


Investigation of the phase stabilities in AlNiCoCrFe high entropy alloys
journal, January 2017


Measurements of liquid and glass structures using aerodynamic levitation and in-situ high energy x-ray and neutron scattering
journal, January 2014


Understanding phase stability of Al-Co-Cr-Fe-Ni high entropy alloys
journal, November 2016


Microstructural development in equiatomic multicomponent alloys
journal, July 2004


Microstructures and properties of high-entropy alloys
journal, April 2014


Phase separation in equiatomic AlCoCrFeNi high-entropy alloy
journal, September 2013


Nature of the interfaces between the constituent phases in the high entropy alloy CoCrCuFeNiAl
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Glass fibres of pure and erbium- or neodymium-doped yttria–alumina compositions
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  • DOI: 10.1038/31662

Nanoscale origins of the damage tolerance of the high-entropy alloy CrMnFeCoNi
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  • DOI: 10.1038/ncomms10143

Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy
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Accelerated exploration of multi-principal element alloys with solid solution phases
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journal, July 1934

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journal, September 2014


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text, January 2013


Effect of the substitution of Co by Mn in Al-Cr-Cu-Fe-Co-Ni high-entropy alloys
journal, December 2006

  • Chen, Hsuan-You; Tsai, Che-Wei; Tung, Chung-Chin
  • Annales de Chimie Science des Matériaux, Vol. 31, Issue 6
  • DOI: 10.3166/acsm.31.685-698

Interplay between Lattice Distortions, Vibrations and Phase Stability in NbMoTaW High Entropy Alloys
journal, August 2016


In-Situ Imaging of Liquid Phase Separation in Molten Alloys Using Cold Neutrons
journal, December 2017

  • Derimow, Nicholas; Santodonato, Louis; Mills, Rebecca
  • Journal of Imaging, Vol. 4, Issue 1
  • DOI: 10.3390/jimaging4010005

Ultrastrong ductile and stable high-entropy alloys at small scales
text, January 2015


Works referencing / citing this record:

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