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

Osetskiy, Yury N.; Beland, Laurent K.; Barashev, Alexander V.; Zhang, Yanwen

doi:10.1016/j.cossms.2018.05.003

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

Journal Article · Fri Jun 01 00:00:00 EDT 2018 · Current Opinion in Solid State and Materials Science

DOI:https://doi.org/10.1016/j.cossms.2018.05.003· OSTI ID:1493119

^[1]; Beland, Laurent K. ^[2]; Barashev, Alexander V. ^[3]; ^[4]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). MIT-CNRS Joint Lab., Multiscale Material Science for Energy and Environment
Univ. of Tennessee, Knoxville, TN (United States). Center for Materials Processing
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering

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.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1493119

Alternate ID(s):: OSTI ID: 1694055

Journal Information:: Current Opinion in Solid State and Materials Science, Journal Name: Current Opinion in Solid State and Materials Science Journal Issue: 3 Vol. 22; ISSN 1359-0286

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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