[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"doc-seo-665589-105":3,"doc-detail-665589-en":80,"detail-sidebar-cat-0-en-105":97},{"code":4,"msg":5,"data":6},0,"ok",{"site_id":7,"language":8,"slug":9,"title":10,"keywords":11,"description":12,"schema_data":13,"social_meta":73,"head_meta":75,"extra_data":77,"updated_unix":79},105,"en","efficient-pourbaix-diagrams-of-many-element-compounds-1-abstract","Efficient Pourbaix diagrams of many-element compounds - 1 - abstract","","Pourbaix diagrams enable systematic exploration of material corrosion behavior as a function of ambient pH and electrochemical potential. Recent high-throughput computational efforts such as the Materials Project make broader diagrams possible, but multi-element (4+ elements) Pourbaix construction becomes prohibitively expensive with existing methods due to poor combinatorial scaling and bottlenecks in preprocessing compound combinations. This report presents a modified diagram-construction method that enables efficient computation in much higher compositional spaces and supports phase-stability analysis for complex materials. The approach is demonstrated for alkaline oxygen evolution and implemented in open-source pymatgen and Materials Project resources.",{"@graph":14,"@context":72},[15,34,55],{"@type":16,"itemListElement":17},"BreadcrumbList",[18,23,27,31],{"item":19,"name":20,"@type":21,"position":22},"https://docshare.wps.com","Home","ListItem",1,{"item":24,"name":25,"@type":21,"position":26},"https://docshare.wps.com/document/","Document",2,{"item":28,"name":29,"@type":21,"position":30},"https://docshare.wps.com/document/research-report/","Research & Report",3,{"item":32,"name":10,"@type":21,"position":33},"https://docshare.wps.com/document/efficient-pourbaix-diagrams-of-many-element-compounds-1-abstract/665589/",4,{"url":32,"name":10,"@type":35,"image":36,"author":41,"headline":10,"publisher":44,"fileFormat":47,"inLanguage":8,"description":12,"dateModified":48,"datePublished":49,"encodingFormat":47,"isAccessibleForFree":50,"interactionStatistic":51},"DigitalDocument",{"url":37,"@type":38,"width":39,"height":40},"https://docshare.wps.com/thumbnails/efficient-pourbaix-diagrams-of-many-element-compounds-1-abstract/665589.png","ImageObject",300,407,{"name":42,"@type":43},"FajarTechTalk","Person",{"url":19,"name":45,"@type":46},"DocShare","Organization","application/pdf","2026-10-30","2026-10-29",true,{"@type":52,"interactionType":53,"userInteractionCount":33},"InteractionCounter",{"@type":54},"ViewAction",{"@type":56,"mainEntity":57},"FAQPage",[58,64,68],{"name":59,"@type":60,"acceptedAnswer":61},"What problem does the report target in constructing multi-element Pourbaix diagrams?","Question",{"text":62,"@type":63},"It targets the prohibitively high computational cost caused by inefficient preprocessing iteration over all valid stoichiometric compound combinations, which scales poorly for 4- and 5-element systems.","Answer",{"name":65,"@type":60,"acceptedAnswer":66},"How does the proposed method improve efficiency?",{"text":67,"@type":63},"It introduces a modified construction approach that pre-filters candidate Pourbaix compounds using a generalized convex hull formulation in a space that accounts for variable chemical potential of H+ and e−, reducing combinatorial complexity by orders of magnitude.",{"name":69,"@type":60,"acceptedAnswer":70},"What material application is used to demonstrate the method?",{"text":71,"@type":63},"The method is demonstrated through phase-stability analysis of a complex material for alkaline oxygen evolution (OER), with discussion of its implementation in pymatgen and the Materials Project website.","https://schema.org",{"og:url":32,"og:type":74,"og:title":10,"og:site_name":45,"og:description":12},"article",{"robots":76,"canonical":32},"index,follow",{"doc_id":78,"site_id":7},665589,1793305055,{"code":4,"msg":81,"data":82},"success",{"doc_id":78,"user_id":83,"nickname":42,"user_avatar":84,"doc_module":4,"category_id":85,"category_name":29,"doc_title":10,"doc_description":12,"doc_content":86,"file_id":87,"file_url":88,"file_type":89,"file_size":90,"view_count":33,"is_deleted":4,"is_public":22,"is_downloadable":22,"audit_status":22,"page_count":91,"language":92,"language_code":8,"site_id":7,"html_lang":8,"table_of_contents":93,"faqs":94,"seo_title":95,"seo_description":12,"update_tm":79,"read_time":96},962094249465,"https://ap-avatar.wpscdn.com/davatar_29158cc5080c5b710cf443261637dec0",8,"arXiv : 1909 .00035v1 [ cond-mat .mtrl-sci ] 30 Aug 2019  \nE􀀎cient Pourbaix diagrams of many-element  \ncompounds  \nAnjli Patel,y Jens K. N􀀜rskov,y , z Kristin Persson,{ and Joseph H. Montoya 􀀃 , k  \nyDepartment of Chemical Engineering, Stanford University, Stanford, CA zDepartment of Physics, Danish Technical University, Lyngby, Denmark {Lawrence Berkeley National Laboratory, Berkeley, CA xDepartment of Materials Science, University of California, Berkeley, CA k Toyota Research Institute, Los Altos, CA  \nE-mail: [joseph.montoya@tri.global](joseph.montoya@tri.global)  \nPourbaix diagrams are an invaluable tool for exploring the corrosion pro􀀌les of materials as a function of ambient pH and electrochemical potential. 1 In recent years, high-throughput computational materials science e􀀋orts like those from the Materials Project 2,3 have enabled more comprehensive Pourbaix diagrams to be constructed and disseminated from computational data. 4,5 These analyses have informed a number of computational studies of materials for electrochemical applications, aqueous electrocatalysis 6{9 and photoelectrocatalysis, 10? ,11 non-equilibrium crystallization, 12,13 and corrosion-resistant alloy design. 14,15 In these, pourbaix analysis of multi-element systems is particularly valuable, as 􀀌nding elusive materials like acid-stable oxygen evolution catalysts, 7 earth-abundant hydrogen evolution catalysts, 16 and selective CO2 reduction catalysts 17 has and will likely continue to require exploration and optimization in multi-element spaces. However, Pourbaix analysis of phase stability on these resources have been limited to 3 or fewer elements, largely because computing the electrochemical phase stability of higher composition spaces has proven ine􀀎cient with existing  \nmethods.  \nIn this report, we provide details of a modi􀀌ed method for Pourbaix diagram construction which enables diagrams to be constructed e􀀎ciently in much higher compositional spaces, which enables phase stability analysis of similarly complex individual materials. We demonstrate this functionality with an analysis of the phase stability of a complex material for alkaline oxygen evolution (OER) and highlight our implementation in the open-source pymatgen18 code and on the Materials Project website ([materialsproject.org](materialsproject.org)) .  \nThe primary bottleneck in pymatgen's prior implementation of multi-element Pourbaix diagrams resides in their pre-processing iteration over potential combinations of compounds. Essentially, the current method, based on the thermodynamic formalisms outlined in ref 19 and ref4 is to iterate over all valid stoichiometric combinations of compounds in the chemical system which satisfy the compositional constraint particular to a given Pourbaix diagram (e.g. Fe:Cr = 2:1) .  \nIn this scheme the scaling of Pourbaix diagram construction occurs with n choose m, where n is the number of compounds included and m is the number of elements included. Since larger numbers of elements tend to produce more entries on queries of the database, Pourbaix diagrams become prohibitively expensive after 3 elements. More explicitly, 4 or 5 element Pourbaix diagrams for the Ba-Sr-Co-Fe (present in BCSF, 20 an alkaline OER catalyst), Al-Cu-Mn-Mg-Fe (present in some commercial Duralumin alloys) would require 􀀘 109 and 􀀘 1011 evaluations of selected combinations of compounds from the pool of materials.  \nConsiderable speedup is achieved by 􀀌ltering for entries on the convex hull of the solid compositional phase diagram, which is at least partially motivated by physical reasoning that those materials should appear in the Pourbaix diagram absent any ions. This process, however, is complicated by the variable chemical potential of H+ and e { on the Pourbaix diagram (but not on the compositional phase diagram) and the need to add ionic species, which still results in poor combinatoric scaling. The process was also further improved (e.g. in pymatgen) by virtue of it ","cbCaimTCAGn6SsBM","https://ap.wps.com/l/cbCaimTCAGn6SsBM","pdf",874374,11,"English","# Introduction\n## Background and motivation\n## Bottlenecks in current multi-element Pourbaix construction\n# Proposed method\n## Modified Pourbaix diagram construction for high composition spaces\n## Pre-filtering via generalized convex hull\n# Demonstration and implementation","[{\"question\":\"What problem does the report target in constructing multi-element Pourbaix diagrams?\",\"answer\":\"It targets the prohibitively high computational cost caused by inefficient preprocessing iteration over all valid stoichiometric compound combinations, which scales poorly for 4- and 5-element systems.\"},{\"question\":\"How does the proposed method improve efficiency?\",\"answer\":\"It introduces a modified construction approach that pre-filters candidate Pourbaix compounds using a generalized convex hull formulation in a space that accounts for variable chemical potential of H+ and e−, reducing combinatorial complexity by orders of magnitude.\"},{\"question\":\"What material application is used to demonstrate the method?\",\"answer\":\"The method is demonstrated through phase-stability analysis of a complex material for alkaline oxygen evolution (OER), with discussion of its implementation in pymatgen and the Materials Project website.\"}]","Efficient Pourbaix diagrams of many-element compounds - 1 - abstract | PDF",28,{"code":4,"msg":81,"data":98},[99,103,107,111,116,121,126,129,134,137,141],{"id":22,"doc_module":4,"doc_module_name":25,"category_name":100,"show_sort_weight":101,"slug":102},"Story & Novel",90,"story-novel",{"id":26,"doc_module":4,"doc_module_name":25,"category_name":104,"show_sort_weight":105,"slug":106},"Literature",80,"literature",{"id":33,"doc_module":4,"doc_module_name":25,"category_name":108,"show_sort_weight":109,"slug":110},"Exam",70,"exam",{"id":112,"doc_module":4,"doc_module_name":25,"category_name":113,"show_sort_weight":114,"slug":115},5,"Comic",60,"comic",{"id":117,"doc_module":4,"doc_module_name":25,"category_name":118,"show_sort_weight":119,"slug":120},6,"Technology",50,"technology",{"id":122,"doc_module":4,"doc_module_name":25,"category_name":123,"show_sort_weight":124,"slug":125},7,"Healthcare",40,"healthcare",{"id":85,"doc_module":4,"doc_module_name":25,"category_name":29,"show_sort_weight":127,"slug":128},30,"research-report",{"id":130,"doc_module":4,"doc_module_name":25,"category_name":131,"show_sort_weight":132,"slug":133},9,"Religion & Spirituality",20,"religion-spirituality",{"id":132,"doc_module":4,"doc_module_name":25,"category_name":135,"show_sort_weight":132,"slug":136},"World Cup","world-cup",{"id":138,"doc_module":4,"doc_module_name":25,"category_name":139,"show_sort_weight":138,"slug":140},10,"Lifestyle","lifestyle",{"id":142,"doc_module":4,"doc_module_name":25,"category_name":143,"show_sort_weight":112,"slug":144},19,"General","general"]