{"id":806,"date":"2019-02-20T06:40:44","date_gmt":"2019-02-20T11:40:44","guid":{"rendered":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/?p=806"},"modified":"2019-10-19T19:56:18","modified_gmt":"2019-10-20T00:56:18","slug":"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","status":"publish","type":"post","link":"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\/","title":{"rendered":"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"},"content":{"rendered":"

K. S. N. Vikrant and R. Edwin Garc\u00eda “Charged grain boundary transitions in ionic ceramics for energy applications.<\/em>” npj Computational Materials<\/strong> (2019)5:24; https:\/\/doi.org\/10.1038\/s41524-019-0159-2<\/a>.<\/p>\n

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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 such as fuel cells, rechargeable batteries, as well as advanced electronics such as those found in semiconducting, ferroelectric, and piezotronic applications. Here, a variational framework has been developed to understand the effects of the intrinsic and extrinsic ionic species and point defects on the structural and electrochemical stability of grain boundaries in polycrystalline ceramics. The theory predicts the conditions for the interfacial electrochemical and structural stability and phase transitions of charged interfaces and quantifies the properties induced by the broad region of electrochemical influence in front of a grain boundary capable of spanning anywhere from a few angtroms to entire grains. We demonstrate the validity of this theory for YxZr1\u2212xO2\u2212x\/2, cubic yttria stabilized zirconia. For small crystallographic misorientations, sharp Debye-type interfaces, D(1):CVY SVY , are favored and promote high ionic conductivity in materials in polycrystalline form. For large grain boundary misorientations and large amounts of [Y2O3] substitutions, three Mott\u2013Schottky interfaces, MS(2):CVY heSVYhe, MS(2): CVYheSehVY, and MS(2):CVYShe are responsible for controlling grain boundary segregation and the observed poor macroscopic ionic transport, in great agreement with the scientific literature.<\/p>\n<\/div>\n<\/div>\n<\/div>\n<\/div>\n","protected":false},"excerpt":{"rendered":"

K. S. N. Vikrant and R. Edwin Garc\u00eda “Charged grain boundary transitions…<\/p>\n

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Edwin Garc\u00eda “Charged grain boundary transitions in ionic ceramics for energy applications.” npj Computational Materials (2019)5:24\"<\/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":[76,6,75,10,14,58,22,48,15,7],"jetpack_publicize_connections":[],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"jetpack_shortlink":"https:\/\/wp.me\/peeeSR-d0","jetpack_likes_enabled":true,"jetpack-related-posts":[{"id":873,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2020\/10\/31\/ksn-vikrant-w-rheinheimer-re-garcia-electrochemical-drag-effect-on-grain-boundary-motion-in-ionic-ceramics-npj-computational-materials-6165-2020\/","url_meta":{"origin":806,"position":0},"title":"KSN Vikrant, W Rheinheimer, RE Garc\u00eda “Electrochemical drag effect on grain boundary motion in ionic ceramics.” npj Computational Materials. 6:165, (2020).","date":"10\/31\/2020","format":false,"excerpt":"KSN Vikrant, W Rheinheimer, RE Garc\u00eda \"Electrochemical drag effect on grain boundary motion in ionic ceramics.\" npj Computational Materials. 6:165, (2020). \u00a0https:\/\/doi.org\/10.1038\/s41524-020-00418-z Abstract The effects of drag imposed by extrinsic ionic species and point defects on the grain boundary motion of ionic polycrystalline ceramics were quantified for the generality of\u2026","rel":"","context":"In "Papers"","img":{"alt_text":"","src":"","width":0,"height":0},"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":806,"position":1},"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":806,"position":2},"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":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":806,"position":3},"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).","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"","img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":775,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2018\/10\/09\/h-wang-xl-phuah-j-li-tb-holland-ksn-vikrant-l-qiang-cs-hellberg-n-bernstein-re-garcia-a-mukherjee-x-zhang-h-wang-key-microstructural-characteristics-in-flash-sintered-3ysz-critical-for-e\/","url_meta":{"origin":806,"position":4},"title":"H Wang, XL Phuah, J Li, TB Holland, KSN Vikrant, L Qiang, CS Hellberg, N Bernstein, RE Garc\u00eda, A Mukherjee, X Zhang, H Wang. “Key microstructural characteristics in flash sintered 3YSZ critical for enhanced sintering process.” Ceramics International. 45:1251-1257, 2019.","date":"10\/09\/2018","format":false,"excerpt":"H Wang, XL Phuah, J Li, TB Holland, KSN Vikrant, L Qiang, CS Hellberg, N Bernstein, RE Garc\u00eda, A Mukherjee, X Zhang, H Wang. \"Key microstructural characteristics in flash sintered 3YSZ critical for enhanced sintering process.\" Ceramics International. 45:1251-1257, 2019. https:\/\/doi.org\/10.1016\/j.ceramint.2018.10.007 Abstract To explore the fundamental flash sintering mechanisms in\u2026","rel":"","context":"In "Papers"","img":{"alt_text":"","src":"","width":0,"height":0},"classes":[]},{"id":847,"url":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/2020\/09\/27\/ksn-vikrant-h-wang-a-jana-h-wang-re-garcia-flash-sintering-incubation-kinetics-npj-computational-materials-61-1-8-2020\/","url_meta":{"origin":806,"position":5},"title":"KSN Vikrant, H Wang, A Jana, H Wang, RE Garc\u00eda “Flash sintering incubation kinetics” npj Computational Materials 6(1): 1-8, 2020.","date":"09\/27\/2020","format":false,"excerpt":"KSN Vikrant, H Wang, A Jana, H Wang, RE Garc\u00eda \"Flash sintering incubation kinetics.\" npj Computational Materials 6(1): 1-8, 2020. \u00a0https:\/\/doi.org\/10.1038\/s41524-020-00359-7 Abstract The microstructural mechanisms leading to onset of the flash sintering are demonstrated experimentally and theoretically for Yttria Stabilized Zirconia, YSZ. Three regimes leading to flash event are identified:\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\/806"}],"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=806"}],"version-history":[{"count":5,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/posts\/806\/revisions"}],"predecessor-version":[{"id":813,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/posts\/806\/revisions\/813"}],"wp:attachment":[{"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/media?parent=806"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/categories?post=806"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/engineering.purdue.edu\/ComputationalMaterials\/index.php\/wp-json\/wp\/v2\/tags?post=806"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}