Specific features of defect and mass transport in concentrated fcc alloys

Osetsky, Yuri N.; Béland, Laurent K.; Stoller, Roger E.

doi:10.1016/j.actamat.2016.06.018

Title: Specific features of defect and mass transport in concentrated fcc alloys

Abstract

We report that diffusion and mass transport are basic properties that control materials performance, such as phase stability, solute decomposition and radiation tolerance. While understanding diffusion in dilute alloys is a mature field, concentrated alloys are much less studied. Here, atomic-scale diffusion and mass transport via vacancies and interstitial atoms are compared in fcc Ni, Fe and equiatomic Ni-Fe alloy. High temperature properties were determined using conventional molecular dynamics on the microsecond timescale, whereas the kinetic activation-relaxation (k-ART) approach was applied at low temperatures. The k-ART was also used to calculate transition states in the alloy and defect transport coefficients. The calculations reveal several specific features. For example, vacancy and interstitial defects migrate via different alloy components, diffusion is more sluggish in the alloy and, notably, mass transport in the concentrated alloy cannot be predicted on the basis of diffusion in its pure metal counterparts. Lastly, the percolation threshold for the defect diffusion in the alloy is discussed and it is suggested that this phenomenon depends on the properties and diffusion mechanisms of specific defects.

Authors:

^[1]; Béland, Laurent K. ^[1]; Stoller, Roger E. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division

Publication Date:: Wed Jun 15 00:00:00 EDT 2016

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Dissipation to Defect Evolution (EDDE)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1260074

Alternate Identifier(s):: OSTI ID: 1323587

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Acta Materialia

Additional Journal Information:: Journal Volume: 115; Journal Issue: C; Journal ID: ISSN 1359-6454

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; diffusion; concentrated alloys; Ni-Fe alloys; tracer diffusion coefficient

Citation Formats


                    Osetsky, Yuri N., Béland, Laurent K., and Stoller, Roger E. Specific features of defect and mass transport in concentrated fcc alloys.  United States: N. p., 2016. 
Web.  doi:10.1016/j.actamat.2016.06.018.

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                    Osetsky, Yuri N., Béland, Laurent K., & Stoller, Roger E. Specific features of defect and mass transport in concentrated fcc alloys.  United States.  https://doi.org/10.1016/j.actamat.2016.06.018

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                    Osetsky, Yuri N., Béland, Laurent K., and Stoller, Roger E. Wed .  
"Specific features of defect and mass transport in concentrated fcc alloys".  United States.  https://doi.org/10.1016/j.actamat.2016.06.018.  https://www.osti.gov/servlets/purl/1260074.

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@article{osti_1260074,

  title        = {Specific features of defect and mass transport in concentrated fcc alloys},

  author       = {Osetsky, Yuri N. and Béland, Laurent K. and Stoller, Roger E.},

  abstractNote = {We report that diffusion and mass transport are basic properties that control materials performance, such as phase stability, solute decomposition and radiation tolerance. While understanding diffusion in dilute alloys is a mature field, concentrated alloys are much less studied. Here, atomic-scale diffusion and mass transport via vacancies and interstitial atoms are compared in fcc Ni, Fe and equiatomic Ni-Fe alloy. High temperature properties were determined using conventional molecular dynamics on the microsecond timescale, whereas the kinetic activation-relaxation (k-ART) approach was applied at low temperatures. The k-ART was also used to calculate transition states in the alloy and defect transport coefficients. The calculations reveal several specific features. For example, vacancy and interstitial defects migrate via different alloy components, diffusion is more sluggish in the alloy and, notably, mass transport in the concentrated alloy cannot be predicted on the basis of diffusion in its pure metal counterparts. Lastly, the percolation threshold for the defect diffusion in the alloy is discussed and it is suggested that this phenomenon depends on the properties and diffusion mechanisms of specific defects.},

  doi          = {10.1016/j.actamat.2016.06.018},

  journal      = {Acta Materialia},

  number       = C,

  volume       = 115,

  place        = {United States},

  year         = {Wed Jun 15 00:00:00 EDT 2016},

  month        = {Wed Jun 15 00:00:00 EDT 2016}

}

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Works referencing / citing this record:

Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys
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Zhao, Shijun; Weber, William J.; Zhang, Yanwen
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Title: Specific features of defect and mass transport in concentrated fcc alloys

Abstract

Citation Formats

High-Entropy Alloys: A Critical Review journal, April 2014

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

Host Atom Diffusion in Ternary Fe-Cr-Al Alloys journal, September 2013

Cross terms in the thermodynamic diffusion equations for multicomponent alloys journal, February 1970

Solute diffusion in dilute alloys journal, February 1978

Computer simulation of phenomenological coefficients for atom transport in a random alloy journal, November 1984

Diffusion and coupled fluxes in concentrated alloys under irradiation: a self-consistent mean-field approach journal, April 2008

Statistical calculations of tracer and intrinsic diffusion coefficients in concentrated alloys and estimates of microscopic parameters of diffusion from experimental data journal, May 2015

Monte Carlo modelling of Cu atom diffusion in α -Fe via the vacancy mechanism journal, May 2006

Kinetic study of phase transformation in a highly concentrated Fe–Cr alloy: Monte Carlo simulation versus experiments journal, April 2011

Exact ab initio transport coefficients in bcc Fe − X ( X = Cr , Cu , Mn , Ni , P , Si ) dilute alloys journal, September 2014

Simulation of Diffusion in FCC NiFe Binary Alloys Using Kinetic Monte Carlo Method journal, September 2014

Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys journal, October 2010

Ab initio molecular dynamics simulation of interstitial diffusion in Ni–Cr alloys and implications for radiation induced segregation journal, June 2014

Computer Simulation of the Diffusion in Binary Fe-Cu Alloys journal, January 1997

Dynamics of self-interstitial cluster migration in pure α-Fe and Fe-Cu alloys journal, March 2002

Simulation of copper atom diffusion via the vacancy mechanism in a dilute Fe-Cu alloy journal, May 2005

On the migration and trapping of single self-interstitial atoms in dilute and concentrated Fe–Cr alloys: Atomistic study and comparison with resistivity recovery experiments journal, October 2008

Cu diffusion in α-Fe: determination of solute diffusivities using atomic-scale simulations journal, November 2004

The role of nickel in radiation damage of ferritic alloys journal, February 2015

Simultaneous analysis of three-dimensional percolation models journal, November 2013

Fe–Ni many-body potential for metallurgical applications journal, January 2009

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

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Atomistic Study of Diffusional Mass Transport in Metals journal, January 2001

Atomistic study of multimechanism diffusion by self-interstitial defects in α-Fe journal, January 2010

Self-evolving atomistic kinetic Monte Carlo: fundamentals and applications journal, August 2012

Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys journal, July 2017

Structure and thermal expansion of coordination shells in solid and liquid Invar alloys by molecular dynamics study journal, January 2020

Effect of d electrons on defect properties in equiatomic NiCoCr and NiCoFeCr concentrated solid solution alloys journal, January 2018

Irradiation responses and defect behavior of single-phase concentrated solid solution alloys journal, September 2018

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High-Entropy Alloys: A Critical Review
journal, April 2014

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

Host Atom Diffusion in Ternary Fe-Cr-Al Alloys
journal, September 2013

Cross terms in the thermodynamic diffusion equations for multicomponent alloys
journal, February 1970

Solute diffusion in dilute alloys
journal, February 1978

Computer simulation of phenomenological coefficients for atom transport in a random alloy
journal, November 1984

Diffusion and coupled fluxes in concentrated alloys under irradiation: a self-consistent mean-field approach
journal, April 2008

Statistical calculations of tracer and intrinsic diffusion coefficients in concentrated alloys and estimates of microscopic parameters of diffusion from experimental data
journal, May 2015

Monte Carlo modelling of Cu atom diffusion in α -Fe via the vacancy mechanism
journal, May 2006

Kinetic study of phase transformation in a highly concentrated Fe–Cr alloy: Monte Carlo simulation versus experiments
journal, April 2011

Exact ab initio transport coefficients in bcc $Fe - X$ ( $X = Cr$ , $Cu$ , $Mn$ , $Ni$ , $P$ , $Si$ ) dilute alloys
journal, September 2014

Simulation of Diffusion in FCC NiFe Binary Alloys Using Kinetic Monte Carlo Method
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Ab initio-based diffusion theory and tracer diffusion in Ni–Cr and Ni–Fe alloys
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Ab initio molecular dynamics simulation of interstitial diffusion in Ni–Cr alloys and implications for radiation induced segregation
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Computer Simulation of the Diffusion in Binary Fe-Cu Alloys
journal, January 1997

Dynamics of self-interstitial cluster migration in pure α-Fe and Fe-Cu alloys
journal, March 2002

Simulation of copper atom diffusion via the vacancy mechanism in a dilute Fe-Cu alloy
journal, May 2005

On the migration and trapping of single self-interstitial atoms in dilute and concentrated Fe–Cr alloys: Atomistic study and comparison with resistivity recovery experiments
journal, October 2008

Cu diffusion in α-Fe: determination of solute diffusivities using atomic-scale simulations
journal, November 2004

The role of nickel in radiation damage of ferritic alloys
journal, February 2015

Simultaneous analysis of three-dimensional percolation models
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Fe–Ni many-body potential for metallurgical applications
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Interatomic potential to study plasticity in stainless steels: the FeNiCr model alloy
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Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy
journal, October 2013

Atomistic Study of Diffusional Mass Transport in Metals
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Atomistic study of multimechanism diffusion by self-interstitial defects in α-Fe
journal, January 2010

Self-evolving atomistic kinetic Monte Carlo: fundamentals and applications
journal, August 2012

Unique Challenges for Modeling Defect Dynamics in Concentrated Solid-Solution Alloys
journal, July 2017

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journal, January 2020

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journal, October 2019

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