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

Title: Criteria for predicting the formation of single-phase high-entropy alloys

Abstract

High entropy alloys constitute a new class of materials whose very existence poses fundamental questions. Originally thought to be stabilized by the large entropy of mixing, these alloys have attracted attention due to their potential applications, yet no model capable of robustly predicting which combinations of elements will form a single-phase currently exists. Here we propose a model that, through the use of high-throughput computation of the enthalpies of formation of binary compounds, is able to confirm all known high-entropy alloys while rejecting similar alloys that are known to form multiple phases. Despite the increasing entropy, our model predicts that the number of potential single-phase multicomponent alloys decreases with an increasing number of components: out of more than two million possible 7-component alloys considered, fewer than twenty single-phase alloys are likely.

Authors:
 [1];  [2];  [1];  [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, 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)
OSTI Identifier:
1180279
Alternate Identifier(s):
OSTI ID: 1185375
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article: Published Article
Journal Name:
Physical Review. X
Additional Journal Information:
Journal Volume: 5; Journal Issue: 1; Journal ID: ISSN 2160-3308
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Troparevsky, M Claudia, Morris, James R.., Kent, Paul R., Lupini, Andrew R., and Stocks, George Malcolm. Criteria for predicting the formation of single-phase high-entropy alloys. United States: N. p., 2015. Web. doi:10.1103/PhysRevX.5.011041.
Troparevsky, M Claudia, Morris, James R.., Kent, Paul R., Lupini, Andrew R., & Stocks, George Malcolm. Criteria for predicting the formation of single-phase high-entropy alloys. United States. doi:10.1103/PhysRevX.5.011041.
Troparevsky, M Claudia, Morris, James R.., Kent, Paul R., Lupini, Andrew R., and Stocks, George Malcolm. Sun . "Criteria for predicting the formation of single-phase high-entropy alloys". United States. doi:10.1103/PhysRevX.5.011041.
@article{osti_1180279,
title = {Criteria for predicting the formation of single-phase high-entropy alloys},
author = {Troparevsky, M Claudia and Morris, James R.. and Kent, Paul R. and Lupini, Andrew R. and Stocks, George Malcolm},
abstractNote = {High entropy alloys constitute a new class of materials whose very existence poses fundamental questions. Originally thought to be stabilized by the large entropy of mixing, these alloys have attracted attention due to their potential applications, yet no model capable of robustly predicting which combinations of elements will form a single-phase currently exists. Here we propose a model that, through the use of high-throughput computation of the enthalpies of formation of binary compounds, is able to confirm all known high-entropy alloys while rejecting similar alloys that are known to form multiple phases. Despite the increasing entropy, our model predicts that the number of potential single-phase multicomponent alloys decreases with an increasing number of components: out of more than two million possible 7-component alloys considered, fewer than twenty single-phase alloys are likely.},
doi = {10.1103/PhysRevX.5.011041},
journal = {Physical Review. X},
number = 1,
volume = 5,
place = {United States},
year = {Sun Mar 15 00:00:00 EDT 2015},
month = {Sun Mar 15 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1103/PhysRevX.5.011041

Citation Metrics:
Cited by: 62 works
Citation information provided by
Web of Science

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

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999