{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/113178"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/113178","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Improving radiation resistance of solid solutions by addition of defect trapping solutes: Atomistic simulations and continuum modeling","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Daniels, Craig"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Materials Science & Engr","degree_department":null,"school":null,"contributors":["Bellon, Pascal","Averback, Robert S","Stubbins, James F","Trinkle, Dallas R"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2022,"date_issued":"2022-01-12T22:35:11Z","date_published":"2022-01-12T22:35:11Z","updated_at":"2026-07-22T22:24:53Z","subjects":["radiation resistance","KMC","defect-trapping"],"languages":["en"],"rights":["Copyright 2021 Craig Daniels"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/2142/113178","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Bellon, Pascal","Averback, Robert S","Stubbins, James F","Trinkle, Dallas R"]},{"key":"dc:creator","label":"Author","values":["Daniels, Craig"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2022-01-12T22:35:11Z","2024-01-12T22:35:30Z","2021-07-15","2021-08"]},{"key":"dc:type","label":"Dc Type","values":["text","Thesis"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Materials Science & Engr"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Dissertation"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Ph.D."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["radiation resistance","KMC","defect-trapping"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 2021 Craig Daniels"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/113178"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["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.","Submission published under a 24 month embargo labeled 'U of I Access', the embargo will last until 2023-08-01","The student, Craig Daniels, accepted the attached license on 2021-07-12 at 15:11.","The student, Craig Daniels, submitted this Dissertation for approval on 2021-07-12 at 15:21.","This Dissertation was approved for publication on 2021-07-15 at 17:27.","DSpace SAF Submission Ingestion Package generated from Vireo submission #16880 on 2022-01-12 at 12:54:39","Made available in DSpace on 2022-01-12T22:35:11Z (GMT). No. of bitstreams: 2 DANIELS-DISSERTATION-2021.pdf: 3661868 bytes, checksum: 54f79894b408240c190e11a69106e65d (MD5) LICENSE.txt: 4210 bytes, checksum: b94a44f37d3281af54799043a953d72c (MD5) Previous issue date: 2021-07-15","Embargo set by: Seth Robbins for item 121104 Lift date: 2024-01-12T22:35:30Z Reason: Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD system","Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD system","U of I Only"]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Improving radiation resistance of solid solutions by addition of defect trapping solutes: Atomistic simulations and continuum modeling"]}]}],"canonical_facts":{"dc:contributor":["Bellon, Pascal","Averback, Robert S","Stubbins, James F","Trinkle, Dallas R"],"dc:creator":["Daniels, Craig"],"dc:date":["2022-01-12T22:35:11Z","2024-01-12T22:35:30Z","2021-07-15","2021-08"],"dc:description":["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.","Submission published under a 24 month embargo labeled 'U of I Access', the embargo will last until 2023-08-01","The student, Craig Daniels, accepted the attached license on 2021-07-12 at 15:11.","The student, Craig Daniels, submitted this Dissertation for approval on 2021-07-12 at 15:21.","This Dissertation was approved for publication on 2021-07-15 at 17:27.","DSpace SAF Submission Ingestion Package generated from Vireo submission #16880 on 2022-01-12 at 12:54:39","Made available in DSpace on 2022-01-12T22:35:11Z (GMT). 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