{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/42144"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/42144","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Strength and ductility of Mg alloys from first-principles","abstract":"Magnesium alloys are of great interest in the transportation sector for vehicle weight reduction and improved energy efficiency due to their high specific strength. However, Mg has limited ductility at room temperature due to a high strength anisotropy (~100:1). Thus, forming is performed at ~300°C where the anisotropy is reduced to 4:1. In this work, we investigate the effects of 63 substitutional solutes on basal and prismatic slip in Mg. Using DFT and a flexible boundary condition method, we compute a-type basal and prismatic dislocation core structures and use these geometries to efficiently model the interaction of solutes with these cores based on solute interactions with stacking faults and strain. We show that the calculated misfit parameters are highly correlated so that only a few parameters are necessary to describe solute interactions in the dislocation cores. The geometric solute interaction models are validated against calculation with direct substitution of solutes in the cores. We predict basal solid-solution strengthening and prismatic solid-solution softening parameters for all 63 solutes. We show that 25 of these solutes (alkali, alkaline earth, rare earth metals, Zr and Hf) have the potential to increase prismatic slip and lower forming temperatures of Mg. Optimal concentrations and reduced forming temperatures are shown for these 25 solutes. Additionally, we study solute stacking fault misfits for the pyramidal (1-101) plane as a secondary slip system.","abstract_html":"Magnesium alloys are of great interest in the transportation sector for vehicle weight reduction and improved energy efficiency due to their high specific strength. However, Mg has limited ductility at room temperature due to a high strength anisotropy (~100:1). Thus, forming is performed at ~300°C where the anisotropy is reduced to 4:1. In this work, we investigate the effects of 63 substitutional solutes on basal and prismatic slip in Mg. Using DFT and a flexible boundary condition method, we compute a-type basal and prismatic dislocation core structures and use these geometries to efficiently model the interaction of solutes with these cores based on solute interactions with stacking faults and strain. We show that the calculated misfit parameters are highly correlated so that only a few parameters are necessary to describe solute interactions in the dislocation cores. The geometric solute interaction models are validated against calculation with direct substitution of solutes in the cores. We predict basal solid-solution strengthening and prismatic solid-solution softening parameters for all 63 solutes. We show that 25 of these solutes (alkali, alkaline earth, rare earth metals, Zr and Hf) have the potential to increase prismatic slip and lower forming temperatures of Mg. Optimal concentrations and reduced forming temperatures are shown for these 25 solutes. Additionally, we study solute stacking fault misfits for the pyramidal (1-101) plane as a secondary slip system.","abstract_has_math":false,"creators":["Yasi, Joseph"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"Ph.D.","degree_level":"Dissertation","degree_discipline":"Physics","degree_department":null,"school":null,"contributors":["Trinkle, Dallas R.","Ceperley, David M.","Bellon, Pascal","Errede, Steven M."],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2013,"date_issued":"2013-02-03T19:17:16Z","date_published":"2013-02-03T19:17:16Z","updated_at":"2026-07-22T22:25:31Z","subjects":["Magnesium","Density Functional Theory","Dislocations","Metallurgy","Ductility","Formability"],"languages":["en"],"rights":["Copyright 2012 Joseph Yasi"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/2142/42144","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["Trinkle, Dallas R.","Ceperley, David M.","Bellon, Pascal","Errede, Steven M."]},{"key":"dc:creator","label":"Author","values":["Yasi, Joseph"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2013-02-03T19:17:16Z","2015-02-03T11:01:02Z","2012-12"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Physics"]},{"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":["Magnesium","Density Functional Theory","Dislocations","Metallurgy","Ductility","Formability"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 2012 Joseph Yasi"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["http://hdl.handle.net/2142/42144"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Magnesium alloys are of great interest in the transportation sector for vehicle weight reduction and improved energy efficiency due to their high specific strength. However, Mg has limited ductility at room temperature due to a high strength anisotropy (~100:1). Thus, forming is performed at ~300°C where the anisotropy is reduced to 4:1. In this work, we investigate the effects of 63 substitutional solutes on basal and prismatic slip in Mg. Using DFT and a flexible boundary condition method, we compute a-type basal and prismatic dislocation core structures and use these geometries to efficiently model the interaction of solutes with these cores based on solute interactions with stacking faults and strain. We show that the calculated misfit parameters are highly correlated so that only a few parameters are necessary to describe solute interactions in the dislocation cores. The geometric solute interaction models are validated against calculation with direct substitution of solutes in the cores. We predict basal solid-solution strengthening and prismatic solid-solution softening parameters for all 63 solutes. We show that 25 of these solutes (alkali, alkaline earth, rare earth metals, Zr and Hf) have the potential to increase prismatic slip and lower forming temperatures of Mg. Optimal concentrations and reduced forming temperatures are shown for these 25 solutes. Additionally, we study solute stacking fault misfits for the pyramidal (1-101) plane as a secondary slip system.","Item withdrawn by Mark Zulauf (zulauf@illinois.edu) on 2012-08-27T15:20:45Z Item was in collections: University of Illinois Theses & Dissertations (ID: 1) No. of bitstreams: 17 figures.zip: 8786838 bytes, checksum: 1a2459c065d5161767138007d617d987 (MD5) uiucthesis2009.sty: 16969 bytes, checksum: fdfb112ba4c035d22cd09c0af32f3224 (MD5) uiucthesis2009.cls: 17082 bytes, checksum: 2aaa8503750db3ed51c123468c65fb15 (MD5) thesisbib.bib: 171415 bytes, checksum: ec9b89036e9510c2518f9717a65169f8 (MD5) report.bst: 18832 bytes, checksum: 07dd562a5ae50bdcfedfc143f16ff23d (MD5) C-pyrmisfits.tex: 1416 bytes, checksum: b1b56b2e51f4a59e740a2fd78cb8c21d (MD5) B-cutoffsandpseudopotentials.tex: 6668 bytes, checksum: 643e9b483a7bb838902d06f43d835b53 (MD5) A-solutesandsro.tex: 11046 bytes, checksum: 07fc0289fc7139e04541f790e00b6aa7 (MD5) 7-conclusion.tex: 7115 bytes, checksum: 76085e203dbde7bb4ef839524f51b11f (MD5) 6-prismsoftening.tex: 63403 bytes, checksum: f4a9decdb9f6ddf617ec478055988382 (MD5) 5-basalstrengthening.tex: 35936 bytes, checksum: 4ba67ec808d02342dc67fd0b66bf4f62 (MD5) 4-solutemisfitsandcorrelations.tex: 26805 bytes, checksum: c659bcd1fde287a00ef086bd9cf9e9dc (MD5) 3-dislocationcorestructures.tex: 19140 bytes, checksum: e5ad951a1c02f08388cbb17797cffb13 (MD5) 2-lgf.tex: 46189 bytes, checksum: ca562163f53ed7a3566271a78fd698af (MD5) 1-introduction.tex: 27331 bytes, checksum: 33ca309a6c29942cbbfee5a5cbc1f7c6 (MD5) yasi-thesis.tex: 13968 bytes, checksum: 6d8ebec31f598cf5b69f27db60f04d1a (MD5) Yasi_Joseph.pdf: 10679976 bytes, checksum: 504da19a54eeda450f0a362c6a927aba (MD5)","Made available in DSpace on 2013-02-03T19:17:16Z (GMT). No. of bitstreams: 18 Joseph_Yasi.pdf: 10679976 bytes, checksum: 504da19a54eeda450f0a362c6a927aba (MD5) figures.zip: 8786838 bytes, checksum: 1a2459c065d5161767138007d617d987 (MD5) uiucthesis2009.sty: 16969 bytes, checksum: fdfb112ba4c035d22cd09c0af32f3224 (MD5) uiucthesis2009.cls: 17082 bytes, checksum: 2aaa8503750db3ed51c123468c65fb15 (MD5) thesisbib.bib: 171415 bytes, checksum: ec9b89036e9510c2518f9717a65169f8 (MD5) report.bst: 18832 bytes, checksum: 07dd562a5ae50bdcfedfc143f16ff23d (MD5) C-pyrmisfits.tex: 1416 bytes, checksum: b1b56b2e51f4a59e740a2fd78cb8c21d (MD5) B-cutoffsandpseudopotentials.tex: 6668 bytes, checksum: 643e9b483a7bb838902d06f43d835b53 (MD5) A-solutesandsro.tex: 11046 bytes, checksum: 07fc0289fc7139e04541f790e00b6aa7 (MD5) 7-conclusion.tex: 7115 bytes, checksum: 76085e203dbde7bb4ef839524f51b11f (MD5) 6-prismsoftening.tex: 63403 bytes, checksum: f4a9decdb9f6ddf617ec478055988382 (MD5) 5-basalstrengthening.tex: 35936 bytes, checksum: 4ba67ec808d02342dc67fd0b66bf4f62 (MD5) 4-solutemisfitsandcorrelations.tex: 26805 bytes, checksum: c659bcd1fde287a00ef086bd9cf9e9dc (MD5) 3-dislocationcorestructures.tex: 19140 bytes, checksum: e5ad951a1c02f08388cbb17797cffb13 (MD5) 2-lgf.tex: 46189 bytes, checksum: ca562163f53ed7a3566271a78fd698af (MD5) 1-introduction.tex: 27331 bytes, checksum: 33ca309a6c29942cbbfee5a5cbc1f7c6 (MD5) yasi-thesis.tex: 13968 bytes, checksum: 6d8ebec31f598cf5b69f27db60f04d1a (MD5) license.txt: 4057 bytes, checksum: cd684f6526c35aabb5d37d103e5cfa63 (MD5)","Restriction data tranferred 2014-07-01T11:11:54-05:00 Original Data Group with Access UIUC Users [automated] Release Date: 2015-02-03 13:18:53 UTC Reason: Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD system","Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Seth Robbins (srobbins@illinois.edu) on 2013-02-03T19:19:00Z Item is restricted until 2015-02-03T19:18:53Z","U of I Only Restriction Lifted for Item 42091 on 2015-02-03T11:01:02Z."]},{"key":"dc:title","label":"Title","values":["Strength and ductility of Mg alloys from first-principles"]}]}],"canonical_facts":{"dc:contributor":["Trinkle, Dallas R.","Ceperley, David M.","Bellon, Pascal","Errede, Steven M."],"dc:creator":["Yasi, Joseph"],"dc:date":["2013-02-03T19:17:16Z","2015-02-03T11:01:02Z","2012-12"],"dc:description":["Magnesium alloys are of great interest in the transportation sector for vehicle weight reduction and improved energy efficiency due to their high specific strength. However, Mg has limited ductility at room temperature due to a high strength anisotropy (~100:1). Thus, forming is performed at ~300°C where the anisotropy is reduced to 4:1. In this work, we investigate the effects of 63 substitutional solutes on basal and prismatic slip in Mg. Using DFT and a flexible boundary condition method, we compute a-type basal and prismatic dislocation core structures and use these geometries to efficiently model the interaction of solutes with these cores based on solute interactions with stacking faults and strain. We show that the calculated misfit parameters are highly correlated so that only a few parameters are necessary to describe solute interactions in the dislocation cores. The geometric solute interaction models are validated against calculation with direct substitution of solutes in the cores. We predict basal solid-solution strengthening and prismatic solid-solution softening parameters for all 63 solutes. We show that 25 of these solutes (alkali, alkaline earth, rare earth metals, Zr and Hf) have the potential to increase prismatic slip and lower forming temperatures of Mg. Optimal concentrations and reduced forming temperatures are shown for these 25 solutes. Additionally, we study solute stacking fault misfits for the pyramidal (1-101) plane as a secondary slip system.","Item withdrawn by Mark Zulauf (zulauf@illinois.edu) on 2012-08-27T15:20:45Z Item was in collections: University of Illinois Theses & Dissertations (ID: 1) No. of bitstreams: 17 figures.zip: 8786838 bytes, checksum: 1a2459c065d5161767138007d617d987 (MD5) uiucthesis2009.sty: 16969 bytes, checksum: fdfb112ba4c035d22cd09c0af32f3224 (MD5) uiucthesis2009.cls: 17082 bytes, checksum: 2aaa8503750db3ed51c123468c65fb15 (MD5) thesisbib.bib: 171415 bytes, checksum: ec9b89036e9510c2518f9717a65169f8 (MD5) report.bst: 18832 bytes, checksum: 07dd562a5ae50bdcfedfc143f16ff23d (MD5) C-pyrmisfits.tex: 1416 bytes, checksum: b1b56b2e51f4a59e740a2fd78cb8c21d (MD5) B-cutoffsandpseudopotentials.tex: 6668 bytes, checksum: 643e9b483a7bb838902d06f43d835b53 (MD5) A-solutesandsro.tex: 11046 bytes, checksum: 07fc0289fc7139e04541f790e00b6aa7 (MD5) 7-conclusion.tex: 7115 bytes, checksum: 76085e203dbde7bb4ef839524f51b11f (MD5) 6-prismsoftening.tex: 63403 bytes, checksum: f4a9decdb9f6ddf617ec478055988382 (MD5) 5-basalstrengthening.tex: 35936 bytes, checksum: 4ba67ec808d02342dc67fd0b66bf4f62 (MD5) 4-solutemisfitsandcorrelations.tex: 26805 bytes, checksum: c659bcd1fde287a00ef086bd9cf9e9dc (MD5) 3-dislocationcorestructures.tex: 19140 bytes, checksum: e5ad951a1c02f08388cbb17797cffb13 (MD5) 2-lgf.tex: 46189 bytes, checksum: ca562163f53ed7a3566271a78fd698af (MD5) 1-introduction.tex: 27331 bytes, checksum: 33ca309a6c29942cbbfee5a5cbc1f7c6 (MD5) yasi-thesis.tex: 13968 bytes, checksum: 6d8ebec31f598cf5b69f27db60f04d1a (MD5) Yasi_Joseph.pdf: 10679976 bytes, checksum: 504da19a54eeda450f0a362c6a927aba (MD5)","Made available in DSpace on 2013-02-03T19:17:16Z (GMT). No. of bitstreams: 18 Joseph_Yasi.pdf: 10679976 bytes, checksum: 504da19a54eeda450f0a362c6a927aba (MD5) figures.zip: 8786838 bytes, checksum: 1a2459c065d5161767138007d617d987 (MD5) uiucthesis2009.sty: 16969 bytes, checksum: fdfb112ba4c035d22cd09c0af32f3224 (MD5) uiucthesis2009.cls: 17082 bytes, checksum: 2aaa8503750db3ed51c123468c65fb15 (MD5) thesisbib.bib: 171415 bytes, checksum: ec9b89036e9510c2518f9717a65169f8 (MD5) report.bst: 18832 bytes, checksum: 07dd562a5ae50bdcfedfc143f16ff23d (MD5) C-pyrmisfits.tex: 1416 bytes, checksum: b1b56b2e51f4a59e740a2fd78cb8c21d (MD5) B-cutoffsandpseudopotentials.tex: 6668 bytes, checksum: 643e9b483a7bb838902d06f43d835b53 (MD5) A-solutesandsro.tex: 11046 bytes, checksum: 07fc0289fc7139e04541f790e00b6aa7 (MD5) 7-conclusion.tex: 7115 bytes, checksum: 76085e203dbde7bb4ef839524f51b11f (MD5) 6-prismsoftening.tex: 63403 bytes, checksum: f4a9decdb9f6ddf617ec478055988382 (MD5) 5-basalstrengthening.tex: 35936 bytes, checksum: 4ba67ec808d02342dc67fd0b66bf4f62 (MD5) 4-solutemisfitsandcorrelations.tex: 26805 bytes, checksum: c659bcd1fde287a00ef086bd9cf9e9dc (MD5) 3-dislocationcorestructures.tex: 19140 bytes, checksum: e5ad951a1c02f08388cbb17797cffb13 (MD5) 2-lgf.tex: 46189 bytes, checksum: ca562163f53ed7a3566271a78fd698af (MD5) 1-introduction.tex: 27331 bytes, checksum: 33ca309a6c29942cbbfee5a5cbc1f7c6 (MD5) yasi-thesis.tex: 13968 bytes, checksum: 6d8ebec31f598cf5b69f27db60f04d1a (MD5) license.txt: 4057 bytes, checksum: cd684f6526c35aabb5d37d103e5cfa63 (MD5)","Restriction data tranferred 2014-07-01T11:11:54-05:00 Original Data Group with Access UIUC Users [automated] Release Date: 2015-02-03 13:18:53 UTC Reason: Author requested U of Illinois access only (OA after 2yrs) in Vireo ETD system","Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Seth Robbins (srobbins@illinois.edu) on 2013-02-03T19:19:00Z Item is restricted until 2015-02-03T19:18:53Z","U of I Only Restriction Lifted for Item 42091 on 2015-02-03T11:01:02Z."],"dc:identifier":["http://hdl.handle.net/2142/42144"],"dc:language":["en"],"dc:rights":["Copyright 2012 Joseph Yasi"],"dc:subject":["Magnesium","Density Functional Theory","Dislocations","Metallurgy","Ductility","Formability"],"dc:title":["Strength and ductility of Mg alloys from first-principles"],"dc:type":["text"],"thesis:degree_discipline":["Physics"],"thesis:degree_level":["Dissertation"],"thesis:degree_name":["Ph.D."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:25:31Z"}