{"id":901,"date":"2021-08-07T15:23:23","date_gmt":"2021-08-07T20:23:23","guid":{"rendered":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/?p=901"},"modified":"2021-09-06T13:07:41","modified_gmt":"2021-09-06T18:07:41","slug":"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","status":"publish","type":"post","link":"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\/","title":{"rendered":"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."},"content":{"rendered":"

O. A. Torres-Matheus, R.E. Garc\u00eda and C. M. Bishop “Physics-based optimization of Landau parameters for ferroelectrics: application to BZT-50BCT.”<\/em> Modelling and Simulation in Materials Science and Engineering.<\/strong> 29,<\/b> 075001,. 2021. https:\/\/doi.org\/10.1088\/1361-651X\/ac1a60<\/a><\/p>\n

Abstract<\/h3>\n

In analogy to thermochemical parameter optimization in the CALculation of PHAse Diagrams (CALPHAD) approach that relies on a wide variety of experimental measurements, a thermodynamic parameter optimization strategy to describe the polarization response with single-crystal Landau coefficients is documented herein to bridge the gap between CALPHAD, Landau theory and the generality of phase field theory. As an example, anisotropic Landau coefficients are obtained by starting from experimental parameters for Pb-free 0.5Ba(Zr0.2Ti0.8)O3-0.5(Ba0.7Ca0.3)TiO3 (BZT-50BCT). Thermodynamic parameters are optimized separately for the rhombohedral (R) and tetragonal (T) ferroelectric phases using a combination of single-crystal and polycrystalline polarization and permittivity data. Parameters are validated against dielectric permittivity as a function of temperature from single-crystal and polycrystalline samples. The optimized parameters correctly predict the sequence of phase transitions as a function of temperature and the paraelectric-ferroelectric transition at 355.5 K is within the experimentally reported range. An upper thermodynamic limit is predicted for R + T metastable coexistence at 302.3 K in agreement with the experimentally measured transition to a stable single T phase for this chemistry at 302 K. The detailed parameter optimization procedure enables the identification of single-crystal tensor properties from experimental measurements for a wide variety of chemistries.<\/p>\n","protected":false},"excerpt":{"rendered":"

O. A. Torres-Matheus, R.E. Garc\u00eda and C. M. Bishop “Physics-based optimization of…<\/p>\n

Continue reading “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.”<\/span>…<\/a><\/div>\n
Continue reading \"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.\"<\/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":[80,11,22,48,15,7],"jetpack_publicize_connections":[],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"jetpack_shortlink":"https:\/\/wp.me\/peeeSR-ex","jetpack_likes_enabled":true,"jetpack-related-posts":[{"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":901,"position":0},"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":901,"position":1},"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":318,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2017\/10\/29\/thermodynamically-consistent-variational-principles-with-applications-to-electrically-and-magnetically-active-systems\/","url_meta":{"origin":901,"position":2},"title":"RE Garc\u00eda, CM Bishop, WC Carter “Thermodynamically consistent variational principles with applications to electrically and magnetically active systems” Acta Materialia, 52(1):11-21, 2004.","date":"10\/29\/2017","format":false,"excerpt":"RE Garc\u00eda, CM Bishop, WC Carter \"Thermodynamically consistent variational principles with applications to electrically and magnetically active systems\" Acta Materialia, 52(1):11-21, 2004. Abstract We propose a theoretical framework to derive thermodynamically consistent equilibrium equations and kinetic driving forces to describe the time evolution for electrically and magnetically active materials. This\u2026","rel":"","context":"In "Papers"","img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":515,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2017\/11\/04\/z-zhao-y-cao-re-garcia-kinetically-stabilized-metastable-polarization-states-in-ferroelectric-ceramics-journal-of-the-european-ceramic-society-372573-581-2017\/","url_meta":{"origin":901,"position":3},"title":"Z Zhao, Y Cao, RE Garc\u00eda “Kinetically stabilized metastable polarization states in ferroelectric ceramics.”\u00a0Journal of the European Ceramic Society, 37(2):573-581, 2017.","date":"11\/04\/2017","format":false,"excerpt":"Z Zhao, Y Cao, RE Garc\u00eda \"Kinetically stabilized metastable polarization states in ferroelectric ceramics.\"\u00a0Journal of the European Ceramic Society, 37(2):573-581, 2017. Abstract By directly using experimental hysteresis loop data, a Landau theory-based model has been developed to investigate the effects of externally applied stimuli (electric field, stress, and temperature) on\u2026","rel":"","context":"In "Papers"","img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":396,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2017\/10\/31\/gibbs-phase-equilibria-and-symbolic-computation-of-thermodynamic-properties\/","url_meta":{"origin":901,"position":4},"title":"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","date":"10\/31\/2017","format":false,"excerpt":"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. Abstract A general purpose open source, Python-based framework, Gibbs, is presented to perform multiphysical equilibrium calculations of material properties. The developed architecture allows to prototype symbolic and numerical representations\u2026","rel":"","context":"In "Papers"","img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":361,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2017\/10\/31\/domain-switching-mechanisms-in-polycrystalline-ferroelectrics-with-asymmetric-hysteretic-behavior\/","url_meta":{"origin":901,"position":5},"title":"EM Anton, RE Garc\u00eda, TS Key, JE Blendell, KJ Bowman “Domain switching mechanisms in polycrystalline ferroelectrics with asymmetric hysteric behavior.”\u00a0Journal of Applied Physics. 105(2):024107-024107-8, 2009.","date":"10\/31\/2017","format":false,"excerpt":"EM Anton, RE Garc\u00eda, TS Key, JE Blendell, KJ Bowman \"Domain switching mechanisms in polycrystalline ferroelectrics with asymmetric hysteric behavior.\"\u00a0Journal of Applied Physics. 105(2):024107-024107-8, 2009. Abstract numerical method is presented to predict the effect of microstructure on the local polarization switching of bulk ferroelectric ceramics. The model shows that a\u2026","rel":"","context":"In "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\/901"}],"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=901"}],"version-history":[{"count":3,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/posts\/901\/revisions"}],"predecessor-version":[{"id":905,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/posts\/901\/revisions\/905"}],"wp:attachment":[{"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/media?parent=901"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/categories?post=901"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/tags?post=901"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}