Improving radiation resistance of solid solutions by addition of defect trapping solutes: Atomistic simulations and continuum modeling

Daniels, Craig

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https://hdl.handle.net/2142/113178 Copy

Description

Title

Improving radiation resistance of solid solutions by addition of defect trapping solutes: Atomistic simulations and continuum modeling

Author(s)

Daniels, Craig

Issue Date

2021-07-15

Director of Research (if dissertation) or Advisor (if thesis)

Bellon, Pascal

Doctoral Committee Chair(s)

Bellon, Pascal

Committee Member(s)

• Averback, Robert S
• Stubbins, James F
• Trinkle, Dallas R

Department of Study

Materials Science & Engineerng

Discipline

Materials Science & Engr

Degree Granting Institution

University of Illinois at Urbana-Champaign

Degree Name

Ph.D.

Degree Level

Dissertation

Keyword(s)

• radiation resistance
• KMC
• defect-trapping

Abstract

Many radiation damage phenomena are driven by the production and fluxes of point defects, particularly in alloys. The addition of defect-trapping solute has been proposed to improve radiation damage tolerance. Selecting effective solute is complicated however, because the trapping is a complex function of interactions with point defects. Understanding and predicting defect-solute interactions can greatly benefit from atomic scale simulation. Traditional Kinetic Monte Carlo (KMC) simulations are widely used to model diffusion of defects and solute. However, they are inefficient in solute-trapping systems. We developed an accelerated KMC algorithm and demonstrated its benefits in a modified Cu-Ag trapping system. It was then used to study the effect of solute concentration on improving defect recombination on reducing the loss of solute through defect-solute flux coupling. We also identified a novel recombination-controlled phase change which can increase the solubility limit in irradiated solid solutions. The transport properties of defect-solute clusters are complex but may be calculated using the self-consistent mean-field method (SCMF), which is implemented in the software KineCluE. Here we introduce an improvement to KineCluE which allows for automatic calculation of the system energetics based on an interatomic potential. This greatly facilitates predictions for transport behavior and allows for the characterization of clusters too complex to parameterize manually. It is used here to examine vacancy and solute flux behavior in a Cu-Ag and a Fe-Cu system.

Graduation Semester

2021-08

Type of Resource

Thesis

Permalink

http://hdl.handle.net/2142/113178

Copyright and License Information

Copyright 2021 Craig Daniels

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