{"id":877,"date":"2020-12-10T19:10:28","date_gmt":"2020-12-11T00:10:28","guid":{"rendered":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/?p=877"},"modified":"2020-12-10T19:10:28","modified_gmt":"2020-12-11T00:10:28","slug":"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","status":"publish","type":"post","link":"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\/","title":{"rendered":"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)."},"content":{"rendered":"

J. Lund, K. S. N. Vikrant, C. M. Bishop, W. Rheinheimer, R. E. Garc\u00eda “Thermodynamically Consistent Variational Principles for Charged Interfaces.<\/em>” Acta Materialia<\/strong>, 205:116525, (2021).\u00a0https:\/\/doi.org\/10.1016\/j.actamat.2020.116525<\/a><\/p>\n

Abstract<\/h3>\n

A generalized framework that naturally incorporates the free energy contributions of thermochemical, structural, mechanical, and electrical fields is presented to describe the Space Charge Layer ( SCL ) and their effect on transport properties of ionic ceramics. The theory recovers existing analytical, ideal solution models, such as Debye-H\u00fcckel (DH), Mott-Schottky(MS), Symmetric Gouy-Chapman (SGC), and Asymmetric Gouy-Chapman (AGC). Strong solution models, such as Mebane-De Souza (MDS) and Vikrant-Chueh-Garc\u00eda (VCG) are discussed. DH, SGC, and AGC models naturally describe the SCL for intrinsic systems, while MS has the capability to capture SCL for substitutional systems with an immobile charged dopant. In general, the ideal solution models fall short in capturing the physical effects associated to SCL in a highly doped system, even though millivolt adjustments to the interfacial voltage decreases the cumulative error associated to experimental electrical conductivity values. In contrast, MDS and VCG models capture very well the concentration-dependent electrical conductivity and contribute a smaller cumulative error, as compared to ideal solution models. Even though MDS provides conductivity fits with uncertainties lower than 0.549%, the defect profiles show sharp, unphysically large concentration gradients, on the order of a few Angstroms. VCG captures the description of a thick SCL, up to 20 nm, due to locally induced chemomechanical stresses, by using physical quantities, delivering uncertainties of 1.79% in total conductivity. The comprehensive theory presented herein sets the stage to model the microstructural evolution of ionic materials and their properties, and enables to design the underlying microstructure under different external fields such as temperature, stress, electrical, magnetic, and chemical stimuli.<\/p>\n","protected":false},"excerpt":{"rendered":"

J. Lund, K. S. N. Vikrant, C. M. Bishop, W. Rheinheimer, R.…<\/p>\n

Continue reading “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).”<\/span>…<\/a><\/div>\n
Continue reading \"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).\"<\/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":[76,6,10,14,48,7],"jetpack_publicize_connections":[],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"jetpack_shortlink":"https:\/\/wp.me\/peeeSR-e9","jetpack_likes_enabled":true,"jetpack-related-posts":[{"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":877,"position":0},"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":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":877,"position":1},"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":[]},{"id":851,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2020\/09\/27\/ksn-vikrant-w-rheinheimer-h-sternlicht-m-baurer-re-garcia-electrochemically-driven-abnormal-grain-growth-in-ionic-ceramics-acta-materialia-200-720-734-2020\/","url_meta":{"origin":877,"position":2},"title":"KSN Vikrant, W Rheinheimer, H Sternlicht, M B\u00e4urer, RE Garc\u00eda “Electrochemically-driven abnormal grain growth in ionic ceramics.” Acta Materialia 200: 720-734, 2020.","date":"09\/27\/2020","format":false,"excerpt":"KSN Vikrant, W Rheinheimer, H Sternlicht, M B\u00e4urer, RE Garc\u00eda \"Electrochemically-driven abnormal grain growth in ionic ceramics.\" Acta Materialia 200: 720-734, 2020. \u00a0https:\/\/doi.org\/10.1016\/j.actamat.2020.08.027 \u00a0 Abstract A combined theoretical and experimental analysis was performed to understand the effects of extrinsic ionic species and point defects on the microstructural evolution of ionic\u2026","rel":"","context":"In "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":877,"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.","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"","img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":806,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2019\/02\/20\/k-s-n-vikrant1-and-r-edwin-garcia-charged-grain-boundary-transitions-in-ionic-ceramics-for-energy-applications-npj-computational-materials-2019524-https-doi-org-10-1038-s41524-019-0159\/","url_meta":{"origin":877,"position":4},"title":"K. S. N. Vikrant and R. Edwin Garc\u00eda “Charged grain boundary transitions in ionic ceramics for energy applications.” npj Computational Materials (2019)5:24","date":"02\/20\/2019","format":false,"excerpt":"K. S. N. Vikrant and R. Edwin Garc\u00eda \"Charged grain boundary transitions in ionic ceramics for energy applications.\" npj Computational Materials (2019)5:24; https:\/\/doi.org\/10.1038\/s41524-019-0159-2. abstract Surfaces and interfaces in ionic ceramics play a pivotal role in defining the transport limitations in many of the existing and emerging applications in energy-related systems\u2026","rel":"","context":"In "Papers"","img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":849,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2020\/09\/27\/ksn-vikrant-rl-grosso-re-garcia-k-hattar-sj-dillon-et-al-ultrahigh-temperature-in-situ-transmission-electron-microscopy-based-bicrystal-coble-creep-in-zirconia-i-nanowire-growth-and-interfaci\/","url_meta":{"origin":877,"position":5},"title":"KSN Vikrant, RL Grosso, RE Garc\u00eda, K Hattar, SJ Dillon et al. “Ultrahigh Temperature in situ Transmission Electron Microscopy based Bicrystal Coble Creep in Zirconia I: Nanowire Growth and Interfacial Diffusivity.” Acta Materialia 199:530-541, 2020.","date":"09\/27\/2020","format":false,"excerpt":"KSN Vikrant, RL Grosso, L. Feng, ENS Muccillo, DNF Muche, GS Jawaharram, CM Barr, AM Monterrosa, RHR Castro, RE Garc\u00eda, K Hattar, SJ Dillon\u00a0 \"Ultrahigh Temperature in situ Transmission Electron Microscopy based Bicrystal Coble Creep in Zirconia I: Nanowire Growth and Interfacial Diffusivity.\" Acta Materialia 199:530-541, 2020.\u00a0https:\/\/doi.org\/10.1016\/j.actamat.2020.08.069 Abstract This work\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\/877"}],"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=877"}],"version-history":[{"count":2,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/posts\/877\/revisions"}],"predecessor-version":[{"id":882,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/posts\/877\/revisions\/882"}],"wp:attachment":[{"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/media?parent=877"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/categories?post=877"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/tags?post=877"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}