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Title: Tuning phase stability and short-range order through Al doping in ( CoCrFeMn ) 100 - x A l x high-entropy alloys

Abstract

For ( CoCrFeMn ) 100 - x A l x high-entropy alloys, we report on the phase evolution with increasing Al content ( 0 ≤ x ≤ 20 at.%). From first-principles theory, aluminum doping drives the alloy structurally from fcc to bcc separated by a narrow two-phase region (fcc+bcc), which is well supported by our experiments. Using KKR-CPA electronic-structure calculations, we highlight the effect of Al doping on the formation enthalpy (alloy stability) and electronic dispersion of ( CoCrFeMn ) 100 - x A l x alloys. As chemical short-range order indicates the nascent local order, and entropy changes, as well as expected low-temperature ordering behavior, we use KKR-CPA-based thermodynamic linear response to predict the chemical ordering behavior of arbitrary complex solid-solution alloys—an ideal approach for predictive design of high-entropy alloys. The predictions confirm our present experimental findings and other reported ones.

Authors:
 [1];  [2];  [1];  [1];  [3];  [4];  [5]
  1. Ames Lab., Ames, IA (United States)
  2. RWTH Aachen Univ. (Germany)
  3. Lehigh Univ., Bethlehem, PA (United States)
  4. RWTH Aachen Univ. (Germany); Indian Inst. of Technology (IIT), Madras (India)
  5. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1542874
Alternate Identifier(s):
OSTI ID: 1546452; OSTI ID: 1556934
Report Number(s):
IS-J-9970; IS-J 9606
Journal ID: ISSN 2475-9953; PRMHAR
Grant/Contract Number:  
AC02-07CH11358; N00014-16-1-2548
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 3; Journal Issue: 7; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Singh, Prashant, Marshal, Amalraj, Smirnov, A. V., Sharma, Aayush, Balasubramanian, Ganesh, Pradeep, K. G., and Johnson, Duane D. Tuning phase stability and short-range order through Al doping in (CoCrFeMn)100-xAlx high-entropy alloys. United States: N. p., 2019. Web. doi:10.1103/PhysRevMaterials.3.075002.
Singh, Prashant, Marshal, Amalraj, Smirnov, A. V., Sharma, Aayush, Balasubramanian, Ganesh, Pradeep, K. G., & Johnson, Duane D. Tuning phase stability and short-range order through Al doping in (CoCrFeMn)100-xAlx high-entropy alloys. United States. doi:10.1103/PhysRevMaterials.3.075002.
Singh, Prashant, Marshal, Amalraj, Smirnov, A. V., Sharma, Aayush, Balasubramanian, Ganesh, Pradeep, K. G., and Johnson, Duane D. Mon . "Tuning phase stability and short-range order through Al doping in (CoCrFeMn)100-xAlx high-entropy alloys". United States. doi:10.1103/PhysRevMaterials.3.075002.
@article{osti_1542874,
title = {Tuning phase stability and short-range order through Al doping in (CoCrFeMn)100-xAlx high-entropy alloys},
author = {Singh, Prashant and Marshal, Amalraj and Smirnov, A. V. and Sharma, Aayush and Balasubramanian, Ganesh and Pradeep, K. G. and Johnson, Duane D.},
abstractNote = {For(CoCrFeMn)100-xAlx high-entropy alloys, we report on the phase evolution with increasing Al content ( 0 ≤ x ≤ 20 at.%). From first-principles theory, aluminum doping drives the alloy structurally from fcc to bcc separated by a narrow two-phase region (fcc+bcc), which is well supported by our experiments. Using KKR-CPA electronic-structure calculations, we highlight the effect of Al doping on the formation enthalpy (alloy stability) and electronic dispersion of (CoCrFeMn)100-xAlx alloys. As chemical short-range order indicates the nascent local order, and entropy changes, as well as expected low-temperature ordering behavior, we use KKR-CPA-based thermodynamic linear response to predict the chemical ordering behavior of arbitrary complex solid-solution alloys—an ideal approach for predictive design of high-entropy alloys. The predictions confirm our present experimental findings and other reported ones.},
doi = {10.1103/PhysRevMaterials.3.075002},
journal = {Physical Review Materials},
number = 7,
volume = 3,
place = {United States},
year = {2019},
month = {7}
}

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Works referenced in this record:

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