Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from ab initio simulation

Ding, Jun; Asta, Mark; Ritchie, Robert O.

doi:10.1063/1.5045216

Title: Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from ab initio simulation

Abstract

High-entropy alloys (HEAs) are an emerging class of advanced structural alloys under extensive research; yet, the properties of the liquid states of these materials, which are relevant to their processing, have been far less explored. In this work, we utilize ab initio molecular dynamics simulations to investigate the melt properties of a representative HEA—the Cantor alloy—and its derivatives: CrMnFeCoNi, CrFeCoNi, and CrCoNi. The atomic dynamics of these melts at various temperatures are investigated, specifically to analyze their electronic and atomic structures, including charge transfer, pair distribution functions, and short-range order. Results are compared with existing information for the liquids of metallic glasses, which also typically contain multiple principal elements, but retain the amorphous state under moderate to fast cooling rates. The present results provide insights into the structural and bonding factors favoring solidification to single-phase solid solutions in HEAs.

Authors:

^[1]; Asta, Mark ^[2];

^[2]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering

Publication Date:: Fri Sep 14 00:00:00 EDT 2018

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE

OSTI Identifier:: 1543878

Alternate Identifier(s):: OSTI ID: 1470789

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Applied Physics Letters

Additional Journal Information:: Journal Volume: 113; Journal Issue: 11; Journal ID: ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Physics

Citation Formats


                    Ding, Jun, Asta, Mark, and Ritchie, Robert O. Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from ab initio simulation.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5045216.

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                    Ding, Jun, Asta, Mark, & Ritchie, Robert O. Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from ab initio simulation.  United States.  https://doi.org/10.1063/1.5045216

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                    Ding, Jun, Asta, Mark, and Ritchie, Robert O. Fri .  
"Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from ab initio simulation".  United States.  https://doi.org/10.1063/1.5045216.  https://www.osti.gov/servlets/purl/1543878.

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@article{osti_1543878,

  title        = {Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from ab initio simulation},

  author       = {Ding, Jun and Asta, Mark and Ritchie, Robert O.},

  abstractNote = {High-entropy alloys (HEAs) are an emerging class of advanced structural alloys under extensive research; yet, the properties of the liquid states of these materials, which are relevant to their processing, have been far less explored. In this work, we utilize ab initio molecular dynamics simulations to investigate the melt properties of a representative HEA—the Cantor alloy—and its derivatives: CrMnFeCoNi, CrFeCoNi, and CrCoNi. The atomic dynamics of these melts at various temperatures are investigated, specifically to analyze their electronic and atomic structures, including charge transfer, pair distribution functions, and short-range order. Results are compared with existing information for the liquids of metallic glasses, which also typically contain multiple principal elements, but retain the amorphous state under moderate to fast cooling rates. The present results provide insights into the structural and bonding factors favoring solidification to single-phase solid solutions in HEAs.},

  doi          = {10.1063/1.5045216},

  journal      = {Applied Physics Letters},

  number       = 11,

  volume       = 113,

  place        = {United States},

  year         = {Fri Sep 14 00:00:00 EDT 2018},

  month        = {Fri Sep 14 00:00:00 EDT 2018}

}

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Works referencing / citing this record:

Grain boundary structure in high-entropy alloys
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Farkas, Diana
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Title: Melts of CrCoNi-based high-entropy alloys: Atomic diffusion and electronic/atomic structure from ab initio simulation

Abstract

Citation Formats

The evolution of the deformation substructure in a Ni-Co-Cr equiatomic solid solution alloy journal, June 2017

Generalized Gradient Approximation Made Simple journal, October 1996

Dislocation mechanisms and 3D twin architectures generate exceptional strength-ductility-toughness combination in CrCoNi medium-entropy alloy journal, February 2017

Local Structure and Short-Range Order in a NiCoCr Solid Solution Alloy journal, May 2017

Computational modeling sheds light on structural evolution in metallic glasses and supercooled liquids journal, March 2017

Projector augmented-wave method journal, December 1994

Enhancing radiation tolerance by controlling defect mobility and migration pathways in multicomponent single-phase alloys journal, December 2016

Charge-transfer-enhanced prism-type local order in amorphous Mg65Cu25Y10: Short-to-medium-range structural evolution underlying liquid fragility and heat capacity journal, May 2013

Microstructural development in equiatomic multicomponent alloys journal, July 2004

More than entropy in high-entropy alloys: Forming solid solutions or amorphous phase journal, October 2013

Sluggish diffusion in Co–Cr–Fe–Mn–Ni high-entropy alloys journal, August 2013

On the question of fractal packing structure in metallic glasses journal, July 2017

Criteria for Predicting the Formation of Single-Phase High-Entropy Alloys journal, March 2015

Special points for Brillouin-zone integrations journal, June 1976

Electronegativity values from thermochemical data journal, June 1961

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

Stabilization of metallic supercooled liquid and bulk amorphous alloys journal, January 2000

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

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

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

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Atomic-scale characterization and modeling of 60° dislocations in a high-entropy alloy journal, May 2016

Ab initio simulations of molten Ni alloys journal, June 2010

A fast and robust algorithm for Bader decomposition of charge density journal, June 2006

Charge transfer and atomic-level pressure in metallic glasses journal, February 2014

Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys journal, October 2015

Nanoscale origins of the damage tolerance of the high-entropy alloy CrMnFeCoNi journal, December 2015

Reasons for the superior mechanical properties of medium-entropy CrCoNi compared to high-entropy CrMnFeCoNi journal, April 2017

Ab initiomolecular dynamics for liquid metals journal, January 1993

Searching for Next Single-Phase High-Entropy Alloy Compositions journal, October 2013

Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys journal, October 2015

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

Accelerated exploration of multi-principal element alloys with solid solution phases journal, March 2015

Molecular Charge Distributions and Chemical Binding journal, May 1967

A fracture-resistant high-entropy alloy for cryogenic applications journal, September 2014

Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys journal, August 2018

The efficient cluster packing model – An atomic structural model for metallic glasses journal, September 2006

Magnetically-driven phase transformation strengthening in high entropy alloys journal, April 2018

Stacking fault energies of face-centered cubic concentrated solid solution alloys journal, August 2017

Microstructure evolution and critical stress for twinning in the CrMnFeCoNi high-entropy alloy journal, October 2016

Metallic glasses journal, July 1984

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

Metallic Glasses journal, March 1995

Exceptional damage-tolerance of a medium-entropy alloy CrCoNi at cryogenic temperatures text, January 2016

Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys text, January 2018

Grain boundary structure in high-entropy alloys journal, January 2020

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

Plastic deformation transition in FeCrCoNiAl x high-entropy alloys journal, July 2019

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

The evolution of the deformation substructure in a Ni-Co-Cr equiatomic solid solution alloy
journal, June 2017

Generalized Gradient Approximation Made Simple
journal, October 1996

Dislocation mechanisms and 3D twin architectures generate exceptional strength-ductility-toughness combination in CrCoNi medium-entropy alloy
journal, February 2017

Local Structure and Short-Range Order in a NiCoCr Solid Solution Alloy
journal, May 2017

Computational modeling sheds light on structural evolution in metallic glasses and supercooled liquids
journal, March 2017

Projector augmented-wave method
journal, December 1994

Enhancing radiation tolerance by controlling defect mobility and migration pathways in multicomponent single-phase alloys
journal, December 2016

Charge-transfer-enhanced prism-type local order in amorphous Mg65Cu25Y10: Short-to-medium-range structural evolution underlying liquid fragility and heat capacity
journal, May 2013

Microstructural development in equiatomic multicomponent alloys
journal, July 2004

More than entropy in high-entropy alloys: Forming solid solutions or amorphous phase
journal, October 2013

Sluggish diffusion in Co–Cr–Fe–Mn–Ni high-entropy alloys
journal, August 2013

On the question of fractal packing structure in metallic glasses
journal, July 2017

Criteria for Predicting the Formation of Single-Phase High-Entropy Alloys
journal, March 2015

Special points for Brillouin-zone integrations
journal, June 1976

Electronegativity values from thermochemical data
journal, June 1961

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

Stabilization of metallic supercooled liquid and bulk amorphous alloys
journal, January 2000

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

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

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

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Atomic-scale characterization and modeling of 60° dislocations in a high-entropy alloy
journal, May 2016

Ab initio simulations of molten Ni alloys
journal, June 2010

A fast and robust algorithm for Bader decomposition of charge density
journal, June 2006

Charge transfer and atomic-level pressure in metallic glasses
journal, February 2014

Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys
journal, October 2015

Nanoscale origins of the damage tolerance of the high-entropy alloy CrMnFeCoNi
journal, December 2015

Reasons for the superior mechanical properties of medium-entropy CrCoNi compared to high-entropy CrMnFeCoNi
journal, April 2017

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Searching for Next Single-Phase High-Entropy Alloy Compositions
journal, October 2013

Atomic-scale properties of Ni-based FCC ternary, and quaternary alloys
journal, October 2015

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

Accelerated exploration of multi-principal element alloys with solid solution phases
journal, March 2015

Molecular Charge Distributions and Chemical Binding
journal, May 1967

A fracture-resistant high-entropy alloy for cryogenic applications
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Stacking fault energies of face-centered cubic concentrated solid solution alloys
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Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
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Exceptional damage-tolerance of a medium-entropy alloy CrCoNi at cryogenic temperatures
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Tunable stacking fault energies by tailoring local chemical order in CrCoNi medium-entropy alloys
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Realistic microstructure evolution of complex Ta-Nb-Hf-Zr high-entropy alloys by simulation techniques
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