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Title: Atomistic clustering-ordering and high-strain deformation of an Al 0.1CrCoFeNi high-entropy alloy

Abstract

Here, computational investigations of structural, chemical, and deformation behavior in high-entropy alloys (HEAs), which possess notable mechanical strength, have been limited due to the absence of applicable force fields. To extend investigations, we propose a set of intermolecular potential parameters for a quinary Al-Cr-Co-Fe-Ni alloy, using the available ternary Embedded Atom Method and Lennard-Jones potential in classical molecular-dynamics simulations. The simulation results are validated by a comparison to first-principles Korringa-Kohn-Rostoker (KKR) - Coherent Potential Approximation (CPA) [KKR-CPA] calculations for the HEA structural properties (lattice constants and bulk moduli), relative stability, pair probabilities, and high-temperature short-range ordering. The simulation (MD)-derived properties are in quantitative agreement with KKR-CPA calculations (first-principles) and experiments. We study Al xCrCoFeNi for Al ranging from 0 ≤ x ≤2 mole fractions, and find that the HEA shows large chemical clustering over a wide temperature range for x < 0.5. At various temperatures high-strain compression promotes atomistic rearrangements in Al 0.1CrCoFeNi, resulting in a clustering-to-ordering transition that is absent for tensile loading. Large fluctuations under stress, and at higher temperatures, are attributed to the thermo-plastic instability in Al 0.1CrCoFeNi.

Authors:
 [1];  [2];  [3];  [4];  [1]
  1. Iowa State Univ., Ames, IA (United States)
  2. Ames Lab., Ames, IA (United States)
  3. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  4. The Univ. of Tennessee, Knoxville, TN (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1321882
Report Number(s):
IS-J-8932
Journal ID: ISSN 2045-2322; srep31028
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 6; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Sharma, Aayush, Singh, Prashant, Johnson, Duane D., Liaw, Peter K., and Balasubramanian, Ganesh. Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy. United States: N. p., 2016. Web. doi:10.1038/srep31028.
Sharma, Aayush, Singh, Prashant, Johnson, Duane D., Liaw, Peter K., & Balasubramanian, Ganesh. Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy. United States. doi:10.1038/srep31028.
Sharma, Aayush, Singh, Prashant, Johnson, Duane D., Liaw, Peter K., and Balasubramanian, Ganesh. Mon . "Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy". United States. doi:10.1038/srep31028. https://www.osti.gov/servlets/purl/1321882.
@article{osti_1321882,
title = {Atomistic clustering-ordering and high-strain deformation of an Al0.1CrCoFeNi high-entropy alloy},
author = {Sharma, Aayush and Singh, Prashant and Johnson, Duane D. and Liaw, Peter K. and Balasubramanian, Ganesh},
abstractNote = {Here, computational investigations of structural, chemical, and deformation behavior in high-entropy alloys (HEAs), which possess notable mechanical strength, have been limited due to the absence of applicable force fields. To extend investigations, we propose a set of intermolecular potential parameters for a quinary Al-Cr-Co-Fe-Ni alloy, using the available ternary Embedded Atom Method and Lennard-Jones potential in classical molecular-dynamics simulations. The simulation results are validated by a comparison to first-principles Korringa-Kohn-Rostoker (KKR) - Coherent Potential Approximation (CPA) [KKR-CPA] calculations for the HEA structural properties (lattice constants and bulk moduli), relative stability, pair probabilities, and high-temperature short-range ordering. The simulation (MD)-derived properties are in quantitative agreement with KKR-CPA calculations (first-principles) and experiments. We study AlxCrCoFeNi for Al ranging from 0 ≤ x ≤2 mole fractions, and find that the HEA shows large chemical clustering over a wide temperature range for x < 0.5. At various temperatures high-strain compression promotes atomistic rearrangements in Al0.1CrCoFeNi, resulting in a clustering-to-ordering transition that is absent for tensile loading. Large fluctuations under stress, and at higher temperatures, are attributed to the thermo-plastic instability in Al0.1CrCoFeNi.},
doi = {10.1038/srep31028},
journal = {Scientific Reports},
number = ,
volume = 6,
place = {United States},
year = {Mon Aug 08 00:00:00 EDT 2016},
month = {Mon Aug 08 00:00:00 EDT 2016}
}

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Cited by: 4 works
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