Tunable chemical complexity to control atomic diffusion in alloys

Osetsky, Yuri; Barashev, Alexander V.; Béland, Laurent K.; Yao, Zhongwen; Ferasat, Keyvan; Zhang, Yanwen

doi:10.1038/s41524-020-0306-9

Tunable chemical complexity to control atomic diffusion in alloys

Journal Article · Tue Apr 21 00:00:00 EDT 2020 · npj Computational Materials

DOI:https://doi.org/10.1038/s41524-020-0306-9· OSTI ID:1765413

; Barashev, Alexander V.; Béland, Laurent K.; Yao, Zhongwen; Ferasat, Keyvan; Zhang, Yanwen

Abstract

In this paper we report a new fundamental understanding of chemically-biased diffusion in Ni–Fe random alloys that is tuned/controlled by the intrinsic quantifiable chemical complexity. Development of radiation-tolerant alloys has been a long-standing challenge. Here we show how intrinsic chemical complexity can be utilized to guide the atomic diffusion and suppress radiation damage. The influence of chemical complexity is shown by the example of interstitial atom (IA) diffusion that is the most important defect in radiation effects. We use μs-scale molecular dynamics to reveal sluggish diffusion and percolation of IAs in concentrated Ni–Fe alloys. We develop a mean field diffusion model to take into account the effect of migrating defect energy properties on diffusion percolation, which is verified by a new kinetic Monte Carlo approach addressing detailed processes. We demonstrate that the local variations in the ground state energy of IA configurations in alloys, reflecting the chemical difference between alloying components, drives the percolation effects for atomic diffusion. Percolation, chemically-biased and sluggish diffusion are phenomena that are directly related to the chemical complexity intrinsically to multicomponent alloys.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1765413

Alternate ID(s):: OSTI ID: 1615816

Journal Information:: npj Computational Materials, Journal Name: npj Computational Materials Journal Issue: 1 Vol. 6; ISSN 2057-3960

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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