On the existence and origin of sluggish diffusion in chemically disordered concentrated alloys

Yuri N. Osetsky; Laurent K. Béland; Alexander V. Barashev; Yanwen Zhang

doi:10.1016/j.cossms.2018.05.003

On the existence and origin of sluggish diffusion in chemically disordered concentrated alloys

Yuri N. Osetsky, Laurent K. Béland, Alexander V. Barashev, Yanwen Zhang

Microstructural Evolution Modeling

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104 Scopus citations

Abstract

Concentrated single phase solid solutions, including medium- and high-entropy alloys, represent a new class of materials that have recently attracted significant interest due to exceptional functional and structural properties. Their fascinating properties are mainly attributed to the sluggish atomic-level diffusion and transport, but its controlling mechanisms are largely unknown and there is certain skepticism about its very existence. By using microsecond-scale molecular dynamics, on-the-fly and conventional kinetic Monte Carlo, we reveal the governing role of percolation effects and composition dependence of the vacancy migration energy in diffusion. Surprisingly, an increase of concentration of faster species (Fe) in face-centered cubic Ni-Fe alloy may decrease the overall atomic diffusion. Consequently, the composition dependence of tracer diffusion coefficient has a minimum near the site percolation threshold, ∼20 at.%Fe. We argue that this coupled percolation and composition-dependent barriers for vacancy jumps within different subsystems in medium- and high-entropy alloys leads, indeed, to the sluggish diffusion. A fast method for preselecting materials with potentially desired properties is suggested.

Original language	English
Pages (from-to)	65-74
Number of pages	10
Journal	Current Opinion in Solid State and Materials Science
Volume	22
Issue number	3
DOIs	https://doi.org/10.1016/j.cossms.2018.05.003
State	Published - Jun 2018

Funding

This manuscript has been authored by UT–Battelle, LLC under Contract No. DE–AC05–00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan.

Funders	Funder number
A∗MIDEX
ICoME2 Labex	ANR-11-LABX-0053, ANR-11-IDEX-0001-02
U.S. Department of Energy
Office of Science
Basic Energy Sciences
Massachusetts Institute of Technology
Natural Sciences and Engineering Research Council of Canada
Agence Nationale de la Recherche

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title = "On the existence and origin of sluggish diffusion in chemically disordered concentrated alloys",

abstract = "Concentrated single phase solid solutions, including medium- and high-entropy alloys, represent a new class of materials that have recently attracted significant interest due to exceptional functional and structural properties. Their fascinating properties are mainly attributed to the sluggish atomic-level diffusion and transport, but its controlling mechanisms are largely unknown and there is certain skepticism about its very existence. By using microsecond-scale molecular dynamics, on-the-fly and conventional kinetic Monte Carlo, we reveal the governing role of percolation effects and composition dependence of the vacancy migration energy in diffusion. Surprisingly, an increase of concentration of faster species (Fe) in face-centered cubic Ni-Fe alloy may decrease the overall atomic diffusion. Consequently, the composition dependence of tracer diffusion coefficient has a minimum near the site percolation threshold, ∼20 at.%Fe. We argue that this coupled percolation and composition-dependent barriers for vacancy jumps within different subsystems in medium- and high-entropy alloys leads, indeed, to the sluggish diffusion. A fast method for preselecting materials with potentially desired properties is suggested.",

author = "Osetsky, {Yuri N.} and B{\'e}land, {Laurent K.} and Barashev, {Alexander V.} and Yanwen Zhang",

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AU - Osetsky, Yuri N.

AU - Béland, Laurent K.

AU - Barashev, Alexander V.

AU - Zhang, Yanwen

PY - 2018/6

Y1 - 2018/6

N2 - Concentrated single phase solid solutions, including medium- and high-entropy alloys, represent a new class of materials that have recently attracted significant interest due to exceptional functional and structural properties. Their fascinating properties are mainly attributed to the sluggish atomic-level diffusion and transport, but its controlling mechanisms are largely unknown and there is certain skepticism about its very existence. By using microsecond-scale molecular dynamics, on-the-fly and conventional kinetic Monte Carlo, we reveal the governing role of percolation effects and composition dependence of the vacancy migration energy in diffusion. Surprisingly, an increase of concentration of faster species (Fe) in face-centered cubic Ni-Fe alloy may decrease the overall atomic diffusion. Consequently, the composition dependence of tracer diffusion coefficient has a minimum near the site percolation threshold, ∼20 at.%Fe. We argue that this coupled percolation and composition-dependent barriers for vacancy jumps within different subsystems in medium- and high-entropy alloys leads, indeed, to the sluggish diffusion. A fast method for preselecting materials with potentially desired properties is suggested.

AB - Concentrated single phase solid solutions, including medium- and high-entropy alloys, represent a new class of materials that have recently attracted significant interest due to exceptional functional and structural properties. Their fascinating properties are mainly attributed to the sluggish atomic-level diffusion and transport, but its controlling mechanisms are largely unknown and there is certain skepticism about its very existence. By using microsecond-scale molecular dynamics, on-the-fly and conventional kinetic Monte Carlo, we reveal the governing role of percolation effects and composition dependence of the vacancy migration energy in diffusion. Surprisingly, an increase of concentration of faster species (Fe) in face-centered cubic Ni-Fe alloy may decrease the overall atomic diffusion. Consequently, the composition dependence of tracer diffusion coefficient has a minimum near the site percolation threshold, ∼20 at.%Fe. We argue that this coupled percolation and composition-dependent barriers for vacancy jumps within different subsystems in medium- and high-entropy alloys leads, indeed, to the sluggish diffusion. A fast method for preselecting materials with potentially desired properties is suggested.

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On the existence and origin of sluggish diffusion in chemically disordered concentrated alloys

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