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

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.

Name thesis:degree_name

Ph.D.

Level thesis:degree_level

Dissertation

Discipline thesis:degree_discipline

Materials Science & Engr

Grantor

University of Illinois at Urbana-Champaign

Year dc:date

2022

Author dc:creator

• Daniels, Craig

Contributors dc:contributor

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

• radiation resistance
• KMC
• defect-trapping

Statement dc:rights

• Copyright 2021 Craig Daniels

Language dc:language

en

Handle dc:identifier

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

OAI identifier oai:identifier

oai:www.ideals.illinois.edu:2142/113178