{"id":995,"date":"2026-08-01T07:20:19","date_gmt":"2026-08-01T12:20:19","guid":{"rendered":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/?p=995"},"modified":"2026-08-01T07:23:46","modified_gmt":"2026-08-01T12:23:46","slug":"wj-williams-j-lund-re-garcia-ma-okuniewski-a-modern-reappraisal-of-the-u-zr-phase-diagram-journal-of-nuclear-materials-603-155378-2025","status":"publish","type":"post","link":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2026\/08\/01\/wj-williams-j-lund-re-garcia-ma-okuniewski-a-modern-reappraisal-of-the-u-zr-phase-diagram-journal-of-nuclear-materials-603-155378-2025\/","title":{"rendered":"WJ Williams, J Lund, RE Garc\u00eda, MA Okuniewski “A modern reappraisal of the U-Zr phase diagram.” Journal of Nuclear Materials. 603, 155378, 2025."},"content":{"rendered":"\n

WJ Williams, J Lund, RE Garc\u00eda, MA Okuniewski “A modern reappraisal of the U-Zr phase diagram.<\/em>” Journal of Nuclear Materials<\/strong>. 603, 155378, 2025.<\/span>\u00a0\u00a0https:\/\/doi.org\/10.1016\/j.jnucmat.2024.155378<\/a><\/p>\n\n\n\n

Abstract<\/h2>\n\n\n\n

By integrating published experimental data on the uranium-zirconium (U-Zr) system into a machine learning framework, insight into the two differing views on the thermochemical equilibrium, particularly on the U-rich portion of the phase diagram (PD) was developed, ultimately resulting in a new U-Zr PD. Phase diagram sensitivity to model parameters, tolerances, physical preconceptions and experimental biases, are considered to establish the validity of the generated PDs. A systematic assessment of the most reliable and most recent thermochemical data was made, and the traditional modeling bias to search the space of free energy parameters was removed by using recently developed machine learning strategies. The readily validated methodology enables a thermodynamically consistent search of free energy parameters by leveraging modern experimental work from an array of sources including phase transformations, phase transition temperatures, and enthalpy changes between 723-1173 K (450-900\u00b0C). These changes include the truncation of \u03b2-U stability at 6 at.% Zr, prominent isotherms at 884 K (611\u00b0C) and 961 K (688\u00b0C), and \u03b4-U-Zr phase boundaries ranging from 66.5 to 80.2 at.% Zr at 823 K (550\u00b0C). The newly proposed PD captures fundamental constants measured experimentally and improves the agreement with phase transformation studies such as neutron diffraction with\u00a0in situ<\/em>heating. As such, it is proposed that the new U-Zr PD developed in this work be used to resolve the historically opposing views.<\/p>\n","protected":false},"excerpt":{"rendered":"

WJ Williams, J Lund, RE Garc\u00eda, MA Okuniewski “A modern reappraisal of…<\/p>\n

Continue reading “WJ Williams, J Lund, RE Garc\u00eda, MA Okuniewski “A modern reappraisal of the U-Zr phase diagram.” Journal of Nuclear Materials. 603, 155378, 2025.”<\/span>…<\/a><\/div>\n
Continue reading \"WJ Williams, J Lund, RE Garc\u00eda, MA Okuniewski “A modern reappraisal of the U-Zr phase diagram.” Journal of Nuclear Materials. 603, 155378, 2025.\"<\/span>…<\/a><\/div>","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"advanced_seo_description":"","jetpack_seo_html_title":"","jetpack_seo_noindex":false,"jetpack_seo_schema_type":"","_jetpack_newsletter_access":"","_jetpack_dont_email_post_to_subs":false,"_jetpack_newsletter_tier_id":0,"_jetpack_memberships_contains_paywalled_content":false,"_jetpack_memberships_contains_paid_content":false,"footnotes":""},"categories":[45],"tags":[22,7],"class_list":["post-995","post","type-post","status-publish","format-standard","hentry","category-papers","tag-phase-diagrams","tag-thermodynamics","entry"],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"jetpack_shortlink":"https:\/\/wp.me\/peeeSR-g3","jetpack_likes_enabled":true,"jetpack-related-posts":[{"id":982,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2026\/07\/31\/j-lund-h-wang-rd-braatz-re-garcia-machine-learning-of-phase-diagrams-materials-advances-323-8485-8497-2022\/","url_meta":{"origin":995,"position":0},"title":"J Lund, H Wang, RD Braatz, RE Garc\u00eda “Machine learning of phase diagrams.” Materials Advances. 3(23): 8485-8497, 2022.","author":"redwing","date":"07\/31\/2026","format":false,"excerpt":"J Lund, H Wang, RD Braatz, RE Garc\u00eda \"Machine learning of phase diagrams.\" Materials Advances. 3(23): 8485-8497, 2022. https:\/\/doi.org\/10.1039\/d2ma00524g Abstract By starting from experimental- and\u00a0ab initio-determined phase diagrams (PDs) of materials, a machine learning (ML) method is developed to infer the free energy function for each phase. The ML method\u2026","rel":"","context":"In "Papers"","block_context":{"text":"Papers","link":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/category\/papers\/"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":877,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2020\/12\/10\/j-lund-k-s-n-vikrant-c-m-bishop-w-rheinheimer-r-e-garcia-thermodynamically-consistent-variational-principles-for-charged-interfaces-acta-materialia-205116525-2021\/","url_meta":{"origin":995,"position":1},"title":"J. Lund, K. S. N. Vikrant, C. M. Bishop, W. Rheinheimer, R. E. Garc\u00eda “Thermodynamically Consistent Variational Principles for Charged Interfaces.” Acta Materialia, 205:116525, (2021).","author":"redwing","date":"12\/10\/2020","format":false,"excerpt":"J. Lund, K. S. N. Vikrant, C. M. Bishop, W. Rheinheimer, R. E. Garc\u00eda \"Thermodynamically Consistent Variational Principles for Charged Interfaces.\" Acta Materialia, 205:116525, (2021).\u00a0https:\/\/doi.org\/10.1016\/j.actamat.2020.116525 Abstract A generalized framework that naturally incorporates the free energy contributions of thermochemical, structural, mechanical, and electrical fields is presented to describe the Space Charge\u2026","rel":"","context":"In "Papers"","block_context":{"text":"Papers","link":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/category\/papers\/"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":1016,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2026\/08\/01\/choudhury-b-kunhung-tsai-p-lu-d-hermawan-l-quigley-j-huang-z-hu-j-gan-n-garcia-godinez-j-p-barnard-b-giri-a-sanjuan-c-martinezsanchez-x-xu-r-e-garcia-h-wang\/","url_meta":{"origin":995,"position":2},"title":"A. Choudhury, B. Kunhung Tsai, P. Lu, D. Hermawan, L. Quigley, J. Huang, Z. Hu, J. Gan, N. Garcia Godinez, J. P. Barnard, B. Giri, A Sanjuan, C. Mart\u00ednez\u2010S\u00e1nchez, X. Xu, R. E. Garc\u00eda, H. Wang “Tunable Core\u2013Shell Metal Alloy Pillar Design in Vertically Aligned Nanostructures Toward Multifunctionality.” Small Science. 6 (3): e202500622, 2026.","author":"redwing","date":"08\/01\/2026","format":false,"excerpt":"A. Choudhury, B. Kunhung Tsai, P. Lu, D. Hermawan, L. Quigley, J. Huang, Z. Hu, J. Gan, N. Garcia Godinez, J. P. Barnard, B. Giri, A Sanjuan, C. Mart\u00ednez\u2010S\u00e1nchez, X. Xu, R. E. Garc\u00eda, H. Wang \"Tunable Core\u2013Shell Metal Alloy Pillar Design in Vertically Aligned Nanostructures Toward Multifunctionality.\" Small Science.\u2026","rel":"","context":"In "Papers"","block_context":{"text":"Papers","link":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/category\/papers\/"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":879,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2021\/01\/21\/k-s-n-vikrant-x-l-phuah-j-lund-han-wang-c-s-hellberg-n-bernstein-w-rheinheimer-c-m-bishop-h-wang-and-r-e-garcia-modeling-of-flash-sintering-of-ionic-ceramics-mrs-bulletin-janua\/","url_meta":{"origin":995,"position":3},"title":"K.S.N. Vikrant, X.L. Phuah, J. Lund, Han Wang, C.S. Hellberg, N. Bernstein, W. Rheinheimer, C.M. Bishop, H. Wang, and R.E. Garc\u00eda “Modeling of flash sintering of ionic ceramics.” MRS Bulletin, 46(1):67-75, 2021.","author":"redwing","date":"01\/21\/2021","format":false,"excerpt":"K.S.N. Vikrant, X.L. Phuah, J. Lund, Han Wang, C.S. Hellberg, N. Bernstein, W. Rheinheimer, C.M. Bishop, H. Wang, and R.E. Garc\u00eda \"Modeling of flash sintering of ionic ceramics.\" MRS Bulletin, 46(1):67-75, 2021.\u00a0doi:10.1557\/s43577-020-00012-0 abstract A fundamental understanding of the influence of defects in ionic ceramics at the atomic, microstructural, and macroscopic\u2026","rel":"","context":"In "Papers"","block_context":{"text":"Papers","link":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/category\/papers\/"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":777,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2018\/09\/11\/sk-jha-xl-phuah-j-luo-cp-grigoropoulos-h-wang-e-garcia-b-reeja%e2%80%90jayan-the-effects-of-external-fields-in-ceramic-sintering-journal-of-the-american-ceramics-society-in-press-se\/","url_meta":{"origin":995,"position":4},"title":"SK Jha, XL Phuah, J Luo, CP Grigoropoulos, H Wang, E Garc\u00eda, B. Reeja\u2010Jayan. “The effects of external fields in ceramic sintering.” Journal of the American Ceramics Society. 102(1):5-31, 2019.","author":"redwing","date":"09\/11\/2018","format":false,"excerpt":"SK Jha, XL Phuah, J Luo, CP Grigoropoulos, H Wang, E Garc\u00eda, B. Reeja\u2010Jayan. \"The effects of external fields in ceramic sintering.\" Journal of the American Ceramics Society. 102(1):5-31, 2019. https:\/\/doi.org\/10.1111\/jace.16061 Abstract Field\u2010assisted processing techniques can enhance the kinetics of powder synthesis, accelerate sintering processes, and drive phase transformations at\u2026","rel":"","context":"In "Papers"","block_context":{"text":"Papers","link":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/category\/papers\/"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":502,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2017\/11\/04\/dr-ely-a-jana-re-garcia-phase-field-kinetics-of-lithium-electrodeposits-journal-of-power-sources-272581-594-2014\/","url_meta":{"origin":995,"position":5},"title":"DR Ely, A Jana, RE Garc\u00eda “Phase field kinetics of lithium electrodeposits.”\u00a0Journal of Power Sources, 272:581-594, 2014.","author":"redwing","date":"11\/04\/2017","format":false,"excerpt":"DR Ely, A Jana, RE Garc\u00eda \"Phase field kinetics of lithium electrodeposits.\"\u00a0Journal of Power Sources, 272:581-594, 2014. Abstract A phase field description is formulated to describe the growth kinetics of an heterogeneously nucleated distribution of lithium electrodeposits. The underlying variational principle includes the bulk electrochemical contributions to the free energy\u2026","rel":"","context":"In "Papers"","block_context":{"text":"Papers","link":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/category\/papers\/"},"img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]}],"_links":{"self":[{"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/posts\/995","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/comments?post=995"}],"version-history":[{"count":2,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/posts\/995\/revisions"}],"predecessor-version":[{"id":997,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/posts\/995\/revisions\/997"}],"wp:attachment":[{"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/media?parent=995"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/categories?post=995"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/tags?post=995"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}