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

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:

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)

Publication Date:: Mon Aug 08 00:00:00 EDT 2016

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:: 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.

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                    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.  https://doi.org/10.1038/srep31028

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                    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.  https://doi.org/10.1038/srep31028.  https://www.osti.gov/servlets/purl/1321882.

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

Abstract

Citation Formats

Physical Properties of High Entropy Alloys journal, December 2013

Measurement of the Deformation of Aluminum Alloys under High Strain Rates Using High Speed Digital Cameras journal, January 2013

Microstructural development in equiatomic multicomponent alloys journal, July 2004

Metastable BCC and FCC alloy bulk bodies in Fe–Cu system prepared by mechanical alloying and shock compression journal, June 1999

Refractory high-entropy alloys journal, September 2010

Interatomic potential to study plasticity in stainless steels: the FeNiCr model alloy journal, November 2011

Theory of compositional and magnetic correlations in alloys: Interpretation of a diffuse neutron-scattering experiment on an iron-vanadium single crystal journal, September 1990

Exceptional damage-tolerance of a medium-entropy alloy CrCoNi at cryogenic temperatures journal, February 2016

VMD: Visual molecular dynamics journal, February 1996

Plastic deformation properties of Zr–Nb–Ti–Ta–Hf high-entropy alloys journal, March 2015

AlCoCrCuFeNi high entropy alloy cluster growth and annealing on silicon: A classical molecular dynamics simulation study journal, November 2013

Microstructures and properties of high-entropy alloys journal, April 2014

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

High-Strain-Rate Deformation: Mechanical Behavior and Deformation Substructures Induced journal, August 2012

Superplasticity of AlCoCrCuFeNi High Entropy Alloy journal, December 2012

Molecular dynamics for low temperature plasma–surface interaction studies journal, September 2009

High-Entropy Alloys book, January 2016

Effect of high strain rate on plastic deformation of a low alloy steel subjected to ballistic impact journal, May 2005

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

Aluminum Alloying Effects on Lattice Types, Microstructures, and Mechanical Behavior of High-Entropy Alloys Systems journal, October 2013

Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy journal, January 2015

Exceptional damage-tolerance of a medium-entropy alloy CrCoNi at cryogenic temperatures journal, February 2016

Microstructure, thermophysical and electrical properties in AlxCoCrFeNi (0≤x≤2) high-entropy alloys journal, July 2009

Deformation mechanisms in a precipitation-strengthened ferritic superalloy revealed by in situ neutron diffraction studies at elevated temperatures journal, January 2015

Structural properties and relative stability of (meta)stable ordered, partially ordered, and disordered Al-Li alloy phases journal, April 2012

Evaluation of Tribological Behavior of Al-Co-Cr-Fe-Ni High Entropy Alloy Using Molecular Dynamics Simulation: Tribological behavior of Al-Co-Cr-Fe-Ni high entropy alloy using molecular dynamics journal, May 2012

Temperature rise at shear bands in metallic glasses journal, December 2005

Compositional short-range ordering in metallic alloys: Band-filling, charge-transfer, and size effects from a first-principles all-electron Landau-type theory journal, July 1994

Special points for Brillouin-zone integrations journal, June 1976

Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy journal, January 2015

Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes journal, May 2004

Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals journal, June 1984

Frugivorous Bird Guild Seasonal Patterns in Semiarid Chaco Forests are Linked to Habitat Seasonality but Reveal Phylogenetic Signature journal, January 2015

The acute effects of differential dietary fatty acids on human skeletal muscle pyruvate dehydrogenase activity journal, January 2008

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First-principles all-electron theory of atomic short-range ordering in metallic alloys: D 0 22 - versus L 1 2 -like correlations journal, July 1994

Flow of melt and glass forms of metallic alloys journal, April 1972

Ballistic impact of polycarbonate—An experimental investigation journal, January 1993

A local exchange-correlation potential for the spin polarized case. i journal, July 1972

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

Fatigue behavior of Al0.5CoCrCuFeNi high entropy alloys journal, September 2012

Modeling the high strain rate behavior of titanium undergoing ballistic impact and penetration journal, December 2001

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism journal, November 2014

VMD: Visual molecular dynamics journal, February 1996

Effect of high strain rate on plastic deformation of a low alloy steel subjected to ballistic impact journal, May 2005

Solid Solution Formation Criteria for High Entropy Alloys journal, October 2007

Realistic microstructure evolution of complex Ta-Nb-Hf-Zr high-entropy alloys by simulation techniques journal, November 2019

Factors influencing thermal transport across graphene/metal interfaces with van der Waals interactions journal, January 2019

Modeling the structure and thermodynamics of high-entropy alloys journal, July 2018

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

Short-range ordering effects on the electronic Bloch spectral function of real materials in the nonlocal coherent-potential approximation journal, December 2016

Dislocation Interaction and V-Shaped Growth of the Distorted Structure During Nanoindentation of Cu20Ni20Al20Co20Fe20 (high-entropy alloy)-Coated Copper: A Molecular Dynamics Simulation-Based Study journal, January 2019

A Combinatorial Approach for Assessing the Magnetic Properties of High Entropy Alloys: Role of Cr in AlCo x Cr 1- x FeNi : A Combinatorial Approach for Assessing the Magnetic… journal, May 2017

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

Physical Properties of High Entropy Alloys
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Measurement of the Deformation of Aluminum Alloys under High Strain Rates Using High Speed Digital Cameras
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Microstructural development in equiatomic multicomponent alloys
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Metastable BCC and FCC alloy bulk bodies in Fe–Cu system prepared by mechanical alloying and shock compression
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Refractory high-entropy alloys
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Interatomic potential to study plasticity in stainless steels: the FeNiCr model alloy
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Theory of compositional and magnetic correlations in alloys: Interpretation of a diffuse neutron-scattering experiment on an iron-vanadium single crystal
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Exceptional damage-tolerance of a medium-entropy alloy CrCoNi at cryogenic temperatures
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VMD: Visual molecular dynamics
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Plastic deformation properties of Zr–Nb–Ti–Ta–Hf high-entropy alloys
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AlCoCrCuFeNi high entropy alloy cluster growth and annealing on silicon: A classical molecular dynamics simulation study
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Microstructures and properties of high-entropy alloys
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Fast Parallel Algorithms for Short-Range Molecular Dynamics
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High-Strain-Rate Deformation: Mechanical Behavior and Deformation Substructures Induced
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Superplasticity of AlCoCrCuFeNi High Entropy Alloy
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Molecular dynamics for low temperature plasma–surface interaction studies
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High-Entropy Alloys
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Effect of high strain rate on plastic deformation of a low alloy steel subjected to ballistic impact
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Commensurate and Incommensurate Ordering Tendencies in the Ternary fcc Cu-Ni-Zn System
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Aluminum Alloying Effects on Lattice Types, Microstructures, and Mechanical Behavior of High-Entropy Alloys Systems
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Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy
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Exceptional damage-tolerance of a medium-entropy alloy CrCoNi at cryogenic temperatures
journal, February 2016

Microstructure, thermophysical and electrical properties in AlxCoCrFeNi (0≤x≤2) high-entropy alloys
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Deformation mechanisms in a precipitation-strengthened ferritic superalloy revealed by in situ neutron diffraction studies at elevated temperatures
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Structural properties and relative stability of (meta)stable ordered, partially ordered, and disordered Al-Li alloy phases
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Evaluation of Tribological Behavior of Al-Co-Cr-Fe-Ni High Entropy Alloy Using Molecular Dynamics Simulation: Tribological behavior of Al-Co-Cr-Fe-Ni high entropy alloy using molecular dynamics
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Temperature rise at shear bands in metallic glasses
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Compositional short-range ordering in metallic alloys: Band-filling, charge-transfer, and size effects from a first-principles all-electron Landau-type theory
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Special points for Brillouin-zone integrations
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Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy
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Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
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Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
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Frugivorous Bird Guild Seasonal Patterns in Semiarid Chaco Forests are Linked to Habitat Seasonality but Reveal Phylogenetic Signature
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The acute effects of differential dietary fatty acids on human skeletal muscle pyruvate dehydrogenase activity
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Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
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First-principles all-electron theory of atomic short-range ordering in metallic alloys: D $0_{22}$ - versus L $1_{2}$ -like correlations
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Flow of melt and glass forms of metallic alloys
journal, April 1972

Ballistic impact of polycarbonate—An experimental investigation
journal, January 1993

A local exchange-correlation potential for the spin polarized case. i
journal, July 1972

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

Fatigue behavior of Al0.5CoCrCuFeNi high entropy alloys
journal, September 2012

Modeling the high strain rate behavior of titanium undergoing ballistic impact and penetration
journal, December 2001

Green's function multiple-scattering theory with a truncated basis set: An augmented-KKR formalism
journal, November 2014

VMD: Visual molecular dynamics
journal, February 1996

Effect of high strain rate on plastic deformation of a low alloy steel subjected to ballistic impact
journal, May 2005

Solid Solution Formation Criteria for High Entropy Alloys
journal, October 2007

Realistic microstructure evolution of complex Ta-Nb-Hf-Zr high-entropy alloys by simulation techniques
journal, November 2019

Factors influencing thermal transport across graphene/metal interfaces with van der Waals interactions
journal, January 2019

Modeling the structure and thermodynamics of high-entropy alloys
journal, July 2018

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

Short-range ordering effects on the electronic Bloch spectral function of real materials in the nonlocal coherent-potential approximation
journal, December 2016

Dislocation Interaction and V-Shaped Growth of the Distorted Structure During Nanoindentation of Cu20Ni20Al20Co20Fe20 (high-entropy alloy)-Coated Copper: A Molecular Dynamics Simulation-Based Study
journal, January 2019

A Combinatorial Approach for Assessing the Magnetic Properties of High Entropy Alloys: Role of Cr in AlCo _x Cr _{1- x} FeNi : A Combinatorial Approach for Assessing the Magnetic…
journal, May 2017