{"id":396,"date":"2017-10-31T23:38:14","date_gmt":"2017-10-31T23:38:14","guid":{"rendered":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/?p=396"},"modified":"2017-11-02T19:48:36","modified_gmt":"2017-11-02T19:48:36","slug":"gibbs-phase-equilibria-and-symbolic-computation-of-thermodynamic-properties","status":"publish","type":"post","link":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2017\/10\/31\/gibbs-phase-equilibria-and-symbolic-computation-of-thermodynamic-properties\/","title":{"rendered":"T Cool, A Bartol, M Kasenga, K Modi, RE Garc\u00eda “Gibbs: Phase equilibria and symbolic computation of thermodynamic properties.”\u00a0Calphad. 34(4):393-404, 2010"},"content":{"rendered":"

T Cool, A Bartol, M Kasenga, K Modi, RE Garc\u00eda “Gibbs: Phase equilibria and symbolic computation of thermodynamic properties<\/a>.”\u00a0Calphad. 34(4):393-404, 2010.<\/p>\n

Abstract<\/h3>\n
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A general purpose open source, Python-based framework, Gibbs<\/span><\/strong>, is presented to perform multiphysical equilibrium calculations of material properties. The developed architecture allows to prototype symbolic and numerical representations of materials by starting from analytic models, tabulated experimental data, or Thermo-Calc data files. These constructions are based on the addition of arbitrary energy contributions that range from the traditional thermochemical to mechanical and surface tension. Gibbs<\/span><\/strong> seamlessly interfaces with FiPy to prototype interdiffusion and microstructural evolution (phase field) models. Through its flexible Graphical User Interface, Gibbs<\/span><\/strong> allows rapid deployment of computational thermodynamic applications with intuitive user interfaces, and through the developed viewers, direct visualization and analysis of data can be readily performed for those physical properties that are relevant for the problem at hand. Example applications to chemically homogeneous ferroelectrics and two component (binary) solids are presented.<\/p>\n<\/div>\n<\/div>\n<\/div>\n","protected":false},"excerpt":{"rendered":"

T Cool, A Bartol, M Kasenga, K Modi, RE Garc\u00eda “Gibbs: Phase…<\/p>\n

Continue reading “T Cool, A Bartol, M Kasenga, K Modi, RE Garc\u00eda “Gibbs: Phase equilibria and symbolic computation of thermodynamic properties.”\u00a0Calphad. 34(4):393-404, 2010″<\/span>…<\/a><\/div>\n
Continue reading \"T Cool, A Bartol, M Kasenga, K Modi, RE Garc\u00eda “Gibbs: Phase equilibria and symbolic computation of thermodynamic properties.”\u00a0Calphad. 34(4):393-404, 2010\"<\/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_publicize_message":"","jetpack_is_tweetstorm":false,"jetpack_publicize_feature_enabled":true},"categories":[45],"tags":[22,48,7],"jetpack_publicize_connections":[],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"jetpack_shortlink":"https:\/\/wp.me\/peeeSR-6o","jetpack_likes_enabled":true,"jetpack-related-posts":[{"id":901,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2021\/08\/07\/o-a-torres-matheus-r-e-garcia-and-c-m-bishop-physics-based-optimization-of-landau-parameters-for-ferroelectrics-application-to-bzt-50bct-modelling-and-simulation-in-materials-science-and\/","url_meta":{"origin":396,"position":0},"title":"O. A. Torres-Matheus, R.E. Garc\u00eda, and C. M. Bishop “Physics-based optimization of Landau parameters for ferroelectrics: application to BZT-50BCT.” Modelling and Simulation in Materials Science and Engineering. 29 075001, 2021.","date":"08\/07\/2021","format":false,"excerpt":"O. A. Torres-Matheus, R.E. Garc\u00eda and C. M. Bishop \"Physics-based optimization of Landau parameters for ferroelectrics: application to BZT-50BCT.\" Modelling and Simulation in Materials Science and Engineering. 29, 075001,. 2021. https:\/\/doi.org\/10.1088\/1361-651X\/ac1a60 Abstract In analogy to thermochemical parameter optimization in the CALculation of PHAse Diagrams (CALPHAD) approach that relies on a\u2026","rel":"","context":"In "Papers"","img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":688,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2018\/01\/25\/c-vieira-a-jana-m-konieczny-r-e-garcia-and-a-magana-integrating-computational-science-tools-into-a-thermodynamic-course-journal-of-science-education-and-technology-januar\/","url_meta":{"origin":396,"position":1},"title":"C. Vieira, A. Jana, M. Konieczny, R.E. Garc\u00eda, and A. Magana. \u201cIntegrating Computational Science Tools into a Thermodynamic Course.\u201d Journal of Science Education and Technology. January 2018.","date":"01\/25\/2018","format":false,"excerpt":"C. Vieira, A. Jana, M. Konieczny, R.E. Garc\u00eda, and A. Magana. \u201cIntegrating Computational Science Tools into a Thermodynamic Course.\u201d Journal of Science Education and Technology. January, 2018. https:\/\/doi.org\/10.1007\/s10956-017-9726-9 Abstract Computational tools and methods have permeated multiple science and engineering disciplines, because they enable scientists and engineers to process large amounts\u2026","rel":"","context":"In "Papers"","img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":781,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2018\/10\/26\/oat-matheus-re-garcia-cm-bishop-phase-field-theory-and-coexistence-of-ferroelectric-phases-near-the-morphotropic-phase-boundary-acta-materialia-in-press-oct-2018\/","url_meta":{"origin":396,"position":2},"title":"OA Torres-Matheus, RE Garc\u00eda, CM Bishop. \u201cPhase Coexistence Near the Morphotropic Phase Boundary.\u201d Acta Materialia. 164:577-585, 2019.","date":"10\/26\/2018","format":false,"excerpt":"OA Torres-Matheus, RE Garc\u00eda, CM Bishop. \u201cPhase \u00a0Coexistence Near the Morphotropic Phase Boundary.\u201d Acta Materialia. 164:577-585, 2019.\u00a0https:\/\/doi.org\/10.1016\/j.actamat.2018.10.041 Abstract A novel multiphase field theory for ferroelectric systems in the vicinity of a polymorphic phase boundary (PPB) is developed by coupling the Landau-Devonshire thermodynamic potentials of the individual phases. The model naturally\u2026","rel":"","context":"In "Papers"","img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":884,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2021\/01\/13\/o-a-torres-matheus-r-e-garcia-and-c-m-bishop-microstructural-phase-coexistence-kinetics-near-the-polymorphic-phase-boundary-acta-materialia-p-116579-2020\/","url_meta":{"origin":396,"position":3},"title":"O. A. Torres-Matheus, R. E. Garc\u00eda, and C. M. Bishop “Microstructural phase coexistence kinetics near the polymorphic phase boundary.” Acta Materialia, vol. 206, p. 116579, 2021.","date":"01\/13\/2021","format":false,"excerpt":"O. A. Torres-Matheus, R. E. Garc\u00eda, and C. M. Bishop \"Microstructural phase coexistence kinetics near the polymorphic phase boundary.\" Acta Materialia, vol. 206, p. 116579, 2021.\u00a0https:\/\/doi.org\/10.1016\/j.actamat.2020.116579 Abstract By implementing a novel multiphase field model for ferroelectric systems, the phase coexistence of the tetragonal (T) and rhombohedral (R) phases in Pb-free\u2026","rel":"","context":"In "Papers"","img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":473,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2017\/11\/04\/dr-ely-re-garcia-heterogeneous-nucleation-and-growth-of-lithium-electrodeposits-on-negative-electrodes-journal-of-the-electrochemical-society-1604a662-a668-2013\/","url_meta":{"origin":396,"position":4},"title":"DR Ely, RE Garc\u00eda “Heterogeneous Nucleation and Growth of Lithium Electrodeposits on Negative Electrodes.”\u00a0Journal of The Electrochemical Society. 160(4):A662-A668, 2013.","date":"11\/04\/2017","format":false,"excerpt":"DR Ely, RE Garc\u00eda \"Heterogeneous Nucleation and Growth of Lithium Electrodeposits on Negative Electrodes.\"\u00a0Journal of The Electrochemical Society. 160(4):A662-A668, 2013. Abstract By starting from fundamental principles, the heterogeneous nucleation and growth of electrodeposited anode materials is analyzed. Thermodynamically, we show that an overpotential-controlled critical radius has to be overcome in\u2026","rel":"","context":"In "Papers"","img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":921,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2022\/06\/08\/l-d-robinson-k-s-n-vikrant-j-e-blendell-c-a-handwerker-r-e-garcia-interfacial-and-volumetric-melting-regimes-of-sn-nanoparticles-acta-materialia-in-press-2022\/","url_meta":{"origin":396,"position":5},"title":"L.D. Robinson, K.S.N. Vikrant, J.E. Blendell, C.A. Handwerker, R.E. Garc\u00eda “Interfacial and Volumetric Melting Regimes of Sn Nanoparticles.” Acta Materialia. In Press. 2022","date":"06\/08\/2022","format":false,"excerpt":"L.D. Robinson, K.S.N. Vikrant, J.E. Blendell, C.A. Handwerker, and R.E. Garc\u00eda \"Interfacial and Volumetric Melting Regimes of Sn Nanoparticles.\" Acta Materialia. In Press. 2022.\u00a0https:\/\/doi.org\/10.1016\/j.actamat.2022.118084 Abstract A thermodynamically consistent phase field formulation was developed to describe what has been historically known as the premelted surface layer in Sn nanoparticles. Two interfacial\u2026","rel":"","context":"In "Papers"","img":{"alt_text":"","src":"https:\/\/i0.wp.com\/engineering.purdue.edu\/ComputationalMaterials\/wp-content\/uploads\/2022\/06\/1-s2.0-S1359645422004657-ga1_lrg-1.jpg?resize=350%2C200&ssl=1","width":350,"height":200},"classes":[]}],"_links":{"self":[{"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/posts\/396"}],"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=396"}],"version-history":[{"count":5,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/posts\/396\/revisions"}],"predecessor-version":[{"id":430,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/posts\/396\/revisions\/430"}],"wp:attachment":[{"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/media?parent=396"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/categories?post=396"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/tags?post=396"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}