skip to main content
DOE PAGES 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:
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},
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: 9 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:

Entropy-stabilized oxides
journal, September 2015

  • Rost, Christina M.; Sachet, Edward; Borman, Trent
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9485

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


Thermodynamics of concentrated solid solution alloys
journal, October 2017


The Effect of Thermal Agitation on Atomic Arrangement in Alloys
journal, July 1934

  • Bragg, W. L.; Williams, E. J.
  • Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 145, Issue 855
  • DOI: 10.1098/rspa.1934.0132

Vibrational entropy of spinodal decomposition in FeCr
journal, July 2005


Glass fibres of pure and erbium- or neodymium-doped yttria–alumina compositions
journal, June 1998

  • Weber, J. K. Richard; Felten, John J.; Cho, Benjamin
  • Nature, Vol. 393, Issue 6687
  • DOI: 10.1038/31662

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


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

  • Wang, Yan Ping; Li, Bang Sheng; Fu, Heng Zhi
  • Advanced Engineering Materials, Vol. 11, Issue 8
  • DOI: 10.1002/adem.200900057

Microstructural development in equiatomic multicomponent alloys
journal, July 2004


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

Phase selection rule for Al-doped CrMnFeCoNi high-entropy alloys from first-principles
journal, November 2017


Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy
journal, January 2015

  • Santodonato, Louis J.; Zhang, Yang; Feygenson, Mikhail
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms6964

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

Phonon modes and vibrational entropy of mixing in Fe-Cr
journal, August 1995


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

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


The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS
journal, September 2012

  • Neuefeind, Jörg; Feygenson, Mikhail; Carruth, John
  • Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 287
  • DOI: 10.1016/j.nimb.2012.05.037

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


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


Beyond Atomic Sizes and Hume-Rothery Rules: Understanding and Predicting High-Entropy Alloys
journal, September 2015


Microstructure characterization of Al x CoCrCuFeNi high-entropy alloy system with multiprincipal elements
journal, April 2005

  • Tong, Chung-Jin; Chen, Yu-Liang; Yeh, Jien-Wei
  • Metallurgical and Materials Transactions A, Vol. 36, Issue 4
  • DOI: 10.1007/s11661-005-0283-0

Hybrid Monte Carlo/Molecular Dynamics Simulation of a Refractory Metal High Entropy Alloy
journal, October 2013

  • Widom, Michael; Huhn, W. P.; Maiti, S.
  • Metallurgical and Materials Transactions A, Vol. 45, Issue 1
  • DOI: 10.1007/s11661-013-2000-8

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


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


Prediction of A2 to B2 Phase Transition in the High-Entropy Alloy Mo-Nb-Ta-W
journal, October 2013


Tailoring the physical properties of Ni-based single-phase equiatomic alloys by modifying the chemical complexity
journal, February 2016

  • Jin, K.; Sales, B. C.; Stocks, G. M.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep20159

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


Vibrational thermodynamics of materials
journal, May 2010


Mechanical performance of the Al x CoCrCuFeNi high-entropy alloy system with multiprincipal elements
journal, May 2005

  • Tong, Chung-Jin; Chen, Min-Rui; Yeh, Jien-Wei
  • Metallurgical and Materials Transactions A, Vol. 36, Issue 5
  • DOI: 10.1007/s11661-005-0218-9

Nature of the interfaces between the constituent phases in the high entropy alloy CoCrCuFeNiAl
journal, November 2013


Nanoscale origins of the damage tolerance of the high-entropy alloy CrMnFeCoNi
journal, December 2015

  • Zhang, ZiJiao; Mao, M. M.; Wang, Jiangwei
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms10143

Metastable high-entropy dual-phase alloys overcome the strength–ductility trade-off
journal, May 2016

  • Li, Zhiming; Pradeep, Konda Gokuldoss; Deng, Yun
  • Nature, Vol. 534, Issue 7606
  • DOI: 10.1038/nature17981

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


Accelerated exploration of multi-principal element alloys with solid solution phases
journal, March 2015

  • Senkov, O. N.; Miller, J. D.; Miracle, D. B.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7529

A fracture-resistant high-entropy alloy for cryogenic applications
journal, September 2014


Decomposition in multi-component AlCoCrCuFeNi high-entropy alloy
journal, January 2011


Effect of temperature on mechanical properties of Al0.5CoCrCuFeNi wrought alloy
journal, February 2010


Ultrastrong ductile and stable high-entropy alloys at small scales
journal, July 2015

  • Zou, Yu; Ma, Huan; Spolenak, Ralph
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8748

    Works referencing / citing this record:

    Perspective on ab initio phonon thermal transport
    journal, August 2019

    • Lindsay, Lucas; Katre, Ankita; Cepellotti, Andrea
    • Journal of Applied Physics, Vol. 126, Issue 5
    • DOI: 10.1063/1.5108651

    A dual-phase Li–Ca alloy with a patternable and lithiophilic 3D framework for improving lithium anode performance
    journal, January 2019

    • Jia, Weishang; Wang, Zihao; Li, Jingze
    • Journal of Materials Chemistry A, Vol. 7, Issue 39
    • DOI: 10.1039/c9ta08798b

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