Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

Title: First-principles prediction of incipient order in arbitrary high-entropy alloys: exemplified in Ti0.25CrFeNiAl

Abstract

High-temperature disordered multi-component alloys, including high-entropy alloys, experience either segregation or partially-ordered phases to reach low-temperature phases. For Ti0.25CrFeNiAlx (0 ≤ x ≤ 1), experiments suggest a partially-ordered B2 phase, whereas CALculation of PHAse Diagrams (CALPHAD) predicts a region of L21+B2 coexistence. We employ first-principles KKR-CPA to assess stability of phases with arbitrary order and a KKR-CPA linear-response theory to predict atomic short-range order (SRO) in the disorder phase that reveals the competing long-range ordered (LRO) phases in a given Bravais lattice. The favorable SRO provides a specific concentration-waves (site occupation probabilities and partially-ordered unit cells) and estimated energy gains that can then be assess directly by KKR-CPA formation enthalpies. Our results are in good agreement with experiments and CALPHAD in Al-poor regions (x ≤ 0.75) and with CALPHAD in Al-rich region (1≥ x >0.75). Our first-principles KKR-CPA and SRO-based concentration-wave analysis is shown to be a powerful and fast method to assess competing LRO phases in complex solid-solution alloys, and our results suggests more careful experiments in Al-rich region are needed.

Authors:
ORCiD logo [1];  [1];  [2]; ORCiD logo [3]
+ Show Author Affiliations
  1. Ames Lab., Ames, IA (United States)
  2. Indian Inst. of Technology (IIT), Mumbai (India)
  3. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Lab., Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1631327
Report Number(s):
IS-J-10,124
Journal ID: ISSN 1359-6454
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Acta Materialia
Additional Journal Information:
Journal Volume: 189; Journal Issue: C; Journal ID: ISSN 1359-6454
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Singh, Prashant, Smirnov, A. V., Alam, Aftab, and Johnson, Duane D. First-principles prediction of incipient order in arbitrary high-entropy alloys: exemplified in Ti0.25CrFeNiAl. United States: N. p., 2020. Web. doi:10.1016/j.actamat.2020.02.063.
Copy to clipboard
Singh, Prashant, Smirnov, A. V., Alam, Aftab, & Johnson, Duane D. First-principles prediction of incipient order in arbitrary high-entropy alloys: exemplified in Ti0.25CrFeNiAl. United States. https://doi.org/10.1016/j.actamat.2020.02.063
Copy to clipboard
Singh, Prashant, Smirnov, A. V., Alam, Aftab, and Johnson, Duane D. Tue . "First-principles prediction of incipient order in arbitrary high-entropy alloys: exemplified in Ti0.25CrFeNiAl". United States. https://doi.org/10.1016/j.actamat.2020.02.063. https://www.osti.gov/servlets/purl/1631327.
Copy to clipboard
@article{osti_1631327,
title = {First-principles prediction of incipient order in arbitrary high-entropy alloys: exemplified in Ti0.25CrFeNiAl},
author = {Singh, Prashant and Smirnov, A. V. and Alam, Aftab and Johnson, Duane D.},
abstractNote = {High-temperature disordered multi-component alloys, including high-entropy alloys, experience either segregation or partially-ordered phases to reach low-temperature phases. For Ti0.25CrFeNiAlx (0 ≤ x ≤ 1), experiments suggest a partially-ordered B2 phase, whereas CALculation of PHAse Diagrams (CALPHAD) predicts a region of L21+B2 coexistence. We employ first-principles KKR-CPA to assess stability of phases with arbitrary order and a KKR-CPA linear-response theory to predict atomic short-range order (SRO) in the disorder phase that reveals the competing long-range ordered (LRO) phases in a given Bravais lattice. The favorable SRO provides a specific concentration-waves (site occupation probabilities and partially-ordered unit cells) and estimated energy gains that can then be assess directly by KKR-CPA formation enthalpies. Our results are in good agreement with experiments and CALPHAD in Al-poor regions (x ≤ 0.75) and with CALPHAD in Al-rich region (1≥ x >0.75). Our first-principles KKR-CPA and SRO-based concentration-wave analysis is shown to be a powerful and fast method to assess competing LRO phases in complex solid-solution alloys, and our results suggests more careful experiments in Al-rich region are needed.},
doi = {10.1016/j.actamat.2020.02.063},
journal = {Acta Materialia},
number = C,
volume = 189,
place = {United States},
year = {Tue Mar 10 00:00:00 EDT 2020},
month = {Tue Mar 10 00:00:00 EDT 2020}
}
Copy to clipboard
Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.actamat.2020.02.063
Copyright Statement
Other availability
Search WorldCat Search WorldCat to find libraries that may hold this journal
Citation Metrics:
Cited by: 29 works
Citation information provided by
Web of Science
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

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

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

Recent progress in high-entropy alloys
journal, December 2006

First-principles approaches to intrinsic strength and deformation of materials: perfect crystals, nano-structures, surfaces and interfaces
journal, November 2008

  • Ogata, Shigenobu; Umeno, Yoshitaka; Kohyama, Masanori
  • Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 1
  • DOI: 10.1088/0965-0393/17/1/013001

The influences of temperature and microstructure on the tensile properties of a CoCrFeMnNi high-entropy alloy
journal, September 2013

High entropy alloys as a bold step forward in alloy development
journal, April 2019

High-entropy alloys
journal, June 2019

Progress in High Entropy Alloys
journal, September 2015

Concentration Waves and Fermi Surfaces in Random Metallic Alloys
journal, January 1983

Commensurate and Incommensurate Ordering Tendencies in the Ternary fcc Cu-Ni-Zn System
journal, January 1995

Atomic short-range order and incipient long-range order in high-entropy alloys
journal, June 2015

Statistical physics of multicomponent alloys using KKR-CPA
journal, February 2016

Correlation Functions of Disordered Binary Alloys. I
journal, February 1966

k-Space symmetry rules for order-disorder reactions
journal, May 1975

Long-Period Superlattices in Alloys. II
journal, July 1962

Imaging the Fermi Surface Through Diffuse Scattering from Concentrated Disordered Alloys
journal, May 1969

Short-range order in α -brass
journal, February 1990

Temperature-induced configurational excitations for predicting thermodynamic and mechanical properties of alloys
journal, November 2000

Reliable First-Principles Alloy Thermodynamics via Truncated Cluster Expansions
journal, June 2004

Ta-Nb-Mo-W refractory high-entropy alloys: Anomalous ordering behavior and its intriguing electronic origin
journal, May 2018

Design of high-strength refractory complex solid-solution alloys
journal, March 2018

  • Singh, Prashant; Sharma, Aayush; Smirnov, A. V.
  • npj Computational Materials, Vol. 4, Issue 1
  • DOI: 10.1038/s41524-018-0072-0

Microstructures and mechanical properties of Al CrFeNiTi0.25 alloys
journal, January 2015

Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation
journal, May 1986

Recent developments in libxc — A comprehensive library of functionals for density functional theory
journal, January 2018

Self‐consistent electronic structure of disordered Fe 0.65 Ni 0.35
journal, April 1985

  • Johnson, D. D.; Pinski, F. J.; Stocks, G. M.
  • Journal of Applied Physics, Vol. 57, Issue 8
  • DOI: 10.1063/1.335199

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy
journal, August 2016

  • Sharma, Aayush; Singh, Prashant; Johnson, Duane D.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep31028

Origins of compositional order in NiPt alloys
journal, February 1991

Electronic origins of ordering in multicomponent metallic alloys: Application to the Cu-Ni-Zn system
journal, April 1996

Calculating properties with the coherent-potential approximation
journal, April 1980

The modern theory of alloys
journal, January 1982

Effect of valence electron concentration on stability of fcc or bcc phase in high entropy alloys
journal, May 2011

  • Guo, Sheng; Ng, Chun; Lu, Jian
  • Journal of Applied Physics, Vol. 109, Issue 10
  • DOI: 10.1063/1.3587228

Exploration and Development of High Entropy Alloys for Structural Applications
journal, January 2014

  • Miracle, Daniel; Miller, Jonathan; Senkov, Oleg
  • Entropy, Vol. 16, Issue 1
  • DOI: 10.3390/e16010494

Structural stability of NiCoFeCrAl x high-entropy alloy from ab initio theory
journal, August 2013

Evidence of Large Magnetostructural Effects in Austenitic Stainless Steels
journal, March 2006

Alloying effects on the stacking fault energy in austenitic stainless steels from first-principles theory
journal, August 2006

Reliable thermodynamic estimators for screening caloric materials
journal, September 2019

First-principles prediction of phase-segregating alloy phase diagrams and a rapid design estimate of their transition temperatures
journal, March 2007

Atomic ordering in the NiCrFe system
journal, December 1994

    Sort by:
    [ × clear filter / sort ]

    Similar Records in DOE PAGES and OSTI.GOV collections: