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

Sharma, Aayush; Singh, Prashant; Johnson, Duane D.; Liaw, Peter K.; Balasubramanian, Ganesh

doi:10.1038/srep31028

Atomistic clustering-ordering and high-strain deformation of an Al_0.1CrCoFeNi high-entropy alloy

Journal Article · Mon Aug 08 00:00:00 EDT 2016 · Scientific Reports

DOI:https://doi.org/10.1038/srep31028· OSTI ID:1321882

Sharma, Aayush ^[1]; Singh, Prashant ^[2]; Johnson, Duane D. ^[3]; Liaw, Peter K. ^[4]; Balasubramanian, Ganesh ^[1]

Iowa State Univ., Ames, IA (United States)
Ames Lab., Ames, IA (United States)
Ames Lab. and Iowa State Univ., Ames, IA (United States)
The Univ. of Tennessee, Knoxville, TN (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1321882

Report Number(s):: IS-J--8932; srep31028

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Vol. 6; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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