[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"detail-sidebar-cat-0-en-105":3,"doc-seo-665340-105":59,"doc-detail-665340-en":130},{"code":4,"msg":5,"data":6},0,"success",[7,13,18,23,28,33,38,43,48,51,55],{"id":8,"doc_module":4,"doc_module_name":9,"category_name":10,"show_sort_weight":11,"slug":12},1,"Document","Story & Novel",90,"story-novel",{"id":14,"doc_module":4,"doc_module_name":9,"category_name":15,"show_sort_weight":16,"slug":17},2,"Literature",80,"literature",{"id":19,"doc_module":4,"doc_module_name":9,"category_name":20,"show_sort_weight":21,"slug":22},4,"Exam",70,"exam",{"id":24,"doc_module":4,"doc_module_name":9,"category_name":25,"show_sort_weight":26,"slug":27},5,"Comic",60,"comic",{"id":29,"doc_module":4,"doc_module_name":9,"category_name":30,"show_sort_weight":31,"slug":32},6,"Technology",50,"technology",{"id":34,"doc_module":4,"doc_module_name":9,"category_name":35,"show_sort_weight":36,"slug":37},7,"Healthcare",40,"healthcare",{"id":39,"doc_module":4,"doc_module_name":9,"category_name":40,"show_sort_weight":41,"slug":42},8,"Research & Report",30,"research-report",{"id":44,"doc_module":4,"doc_module_name":9,"category_name":45,"show_sort_weight":46,"slug":47},9,"Religion & Spirituality",20,"religion-spirituality",{"id":46,"doc_module":4,"doc_module_name":9,"category_name":49,"show_sort_weight":46,"slug":50},"World Cup","world-cup",{"id":52,"doc_module":4,"doc_module_name":9,"category_name":53,"show_sort_weight":52,"slug":54},10,"Lifestyle","lifestyle",{"id":56,"doc_module":4,"doc_module_name":9,"category_name":57,"show_sort_weight":24,"slug":58},19,"General","general",{"code":4,"msg":60,"data":61},"ok",{"site_id":62,"language":63,"slug":64,"title":65,"keywords":66,"description":67,"schema_data":68,"social_meta":123,"head_meta":125,"extra_data":127,"updated_unix":129},105,"en","materials-design-by-constructing-phase-diagrams-for-defects","Materials Design by Constructing Phase Diagrams for Defects","","Materials innovation is driven by the ability to engineer phase transformations and crystallographic defects, traditionally treated with separate tools. This study applies a single thermodynamic concept to defect chemistry by constructing phase diagrams for defects. Grain boundaries in Mg–Ga alloys serve as the model: localized alloying triggers phase transformations, while atomic-resolution scanning transmission electron microscopy sequentially tracks structural and chemical evolution. Ab initio simulations evaluate thermodynamic stability of grain-boundary phases and show that higher Ga content strengthens boundary cohesion, improving ductility. The demonstrated workflow enables systematic defect phase-diagram development to exploit chemical complexity and defect-driven transformations.",{"@graph":69,"@context":122},[70,84,105],{"@type":71,"itemListElement":72},"BreadcrumbList",[73,77,79,82],{"item":74,"name":75,"@type":76,"position":8},"https://docshare.wps.com","Home","ListItem",{"item":78,"name":9,"@type":76,"position":14},"https://docshare.wps.com/document/",{"item":80,"name":40,"@type":76,"position":81},"https://docshare.wps.com/document/research-report/",3,{"item":83,"name":65,"@type":76,"position":19},"https://docshare.wps.com/document/materials-design-by-constructing-phase-diagrams-for-defects/665340/",{"url":83,"name":65,"@type":85,"image":86,"author":91,"headline":65,"publisher":94,"fileFormat":97,"inLanguage":63,"description":67,"dateModified":98,"datePublished":99,"encodingFormat":97,"isAccessibleForFree":100,"interactionStatistic":101},"DigitalDocument",{"url":87,"@type":88,"width":89,"height":90},"https://docshare.wps.com/thumbnails/materials-design-by-constructing-phase-diagrams-for-defects/665340.png","ImageObject",300,407,{"name":92,"@type":93},"nayy☆","Person",{"url":74,"name":95,"@type":96},"DocShare","Organization","application/pdf","2026-10-30","2026-10-29",true,{"@type":102,"interactionType":103,"userInteractionCount":81},"InteractionCounter",{"@type":104},"ViewAction",{"@type":106,"mainEntity":107},"FAQPage",[108,114,118],{"name":109,"@type":110,"acceptedAnswer":111},"How does the study use phase diagrams to address defects in materials design?","Question",{"text":112,"@type":113},"It applies a thermodynamic concept to manipulate the chemistry at defects by constructing phase diagrams specifically for defect structures.","Answer",{"name":115,"@type":110,"acceptedAnswer":116},"Why are Mg–Ga grain boundaries selected as the model system?",{"text":117,"@type":113},"Because Ga segregates to grain boundaries, and this segregation simultaneously improves the strength and ductility of Mg alloys.",{"name":119,"@type":110,"acceptedAnswer":120},"What experimental and computational methods are used to study defect transformations?",{"text":121,"@type":113},"Local alloying triggers phase transformations, atomic-resolution scanning transmission electron microscopy sequentially images the structural and chemical changes, and ab initio simulations determine thermodynamic stability of grain-boundary phases.","https://schema.org",{"og:url":83,"og:type":124,"og:title":65,"og:site_name":95,"og:description":67},"article",{"robots":126,"canonical":83},"index,follow",{"doc_id":128,"site_id":62},665340,1793298839,{"code":4,"msg":5,"data":131},{"doc_id":128,"user_id":132,"nickname":92,"user_avatar":133,"doc_module":4,"category_id":39,"category_name":40,"doc_title":65,"doc_description":67,"doc_content":134,"file_id":135,"file_url":136,"file_type":137,"file_size":138,"view_count":81,"is_deleted":4,"is_public":8,"is_downloadable":8,"audit_status":8,"page_count":44,"language":139,"language_code":63,"site_id":62,"html_lang":63,"table_of_contents":140,"faqs":141,"seo_title":142,"seo_description":67,"update_tm":129,"read_time":143},962090893153,"https://ap-avatar.wpscdn.com/davatar_9964176cb1d06d4a9deccf72a44ae3dc","RESEARCH ARTICLE   \n[www.advmat.de](www.advmat.de)  \nMaterials Design by Constructing Phase Diagrams for Defects  \nXuyang Zhou, Prince Mathews, Benjamin Berkels, Wassilios Delis, Saba Saood, Amel Shamseldeen Ali Alhassan, Philipp Keuter, Jochen M. Schneider, Sandra Korte-Kerzel, Stefanie Sandlöbes-Haut, Dierk Raabe, Jörg Neugebauer, Gerhard Dehm,* Tilmann Hickel,* Christina Scheu,* and Siyuan Zhang*  \nPhase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions is systematized using phase diagrams. It is shown here that the same thermodynamic concept can be applied to manipulate the chemistry at defects. Grain boundaries in Mg–Ga system are chosen as a model system, because Ga segregates to the boundaries, while simultaneously improving the strength and ductility of Mg alloys. To reveal the role of grain boundaries, correlated atomic-scale characterization and simulation to scope and build phase diagrams for defects are presented. The discovery is enabled by triggering phase transformations of individual grain boundaries through local alloying, and sequentially imaging the structural and chemical changes using atomic-resolution scanning transmission electron microscopy. Ab initio simulations determined the thermodynamic stability of grain boundary phases, and found out that increasing Ga content enhances grain boundary cohesion, relating to improved ductility. The methodology to trigger, trace, and simulate defect transformation at atomic resolution enables a systematic development of defect phase diagrams, providing a valuable tool to utilize chemical complexity and phase transformations at defects.  \ntheir associated transformations allows for customized applications in infrastructure, transportation,[1] energy,[2] and medical devices. [3] As a well-organized, systematic thermodynamic approach to design materials, phase diagrams serve as a crucial instrument for comprehending the effects of variables such as temperature, pressure, and chemical composition on phases and properties. [4]  \nWhile phase diagrams predict the constituent phases and their coexistence in materials, they do not account for crystallographic defects which however control many materials properties. Examples are dislocations and grain boundaries (GBs) which determine many mechanical,[5,6] transport[7] and functional properties. [8] In addition to the local structural distortions that are characteristic of defects, their chemical composition can also deviatesignificantly from that of the surrounding bulk phase. For example, solute elements can segregate around dislocations (Cottrell  \n1. Introduction  \nMaterials development is the backbone of the advancement of human civilization. Mastering multi-phase materials and  \natmospheres[9]), stacking faults (Suzuki effect[13,14]), and GBs. [15–26] Such effects have been increasingly employed, as materials design goes through a paradigm shift to exploit rather than avoid the chemical complexity around defects. Such  \nX. Zhou, P. Mathews, S. Saood, D. Raabe, J. Neugebauer, G. Dehm, T. Hickel, C. Scheu, S. Zhang  \nMax Planck Institute for Sustainable Materials Max-Planck-Straße 1, 40237 Düsseldorf, Germany  \nE-mail: dehm@mpie.de; [hickel@mpie.de](hickel@mpie.de); [scheu@mpie.de](scheu@mpie.de);  \n[siyuan.zhang@mpie.de](siyuan.zhang@mpie.de)  \nThe ORCID identification number(s) for the author(s) of this article can be found under [https://doi.org/10.1002/adma.202402191](https://doi.org/10.1002/adma.202402191)[ ](https://doi.org/10.1002/adma.202402191)© 2024 The Author(s). Advanced Materials published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.  \nDOI: 10.1002/adma.202402191  \nB. Berkels, A. Shamseldeen Ali Alhassan  \nAachen Institute for Advanced ","cbCaisLmLBwLgt3W","https://ap.wps.com/l/cbCaisLmLBwLgt3W","pdf",9559802,"English","# Introduction\n## Phase diagrams and defect roles\n## Grain boundaries in Mg–Ga alloys\n## Methodology: trigger, trace, and simulate defect transformations","[{\"question\":\"How does the study use phase diagrams to address defects in materials design?\",\"answer\":\"It applies a thermodynamic concept to manipulate the chemistry at defects by constructing phase diagrams specifically for defect structures.\"},{\"question\":\"Why are Mg–Ga grain boundaries selected as the model system?\",\"answer\":\"Because Ga segregates to grain boundaries, and this segregation simultaneously improves the strength and ductility of Mg alloys.\"},{\"question\":\"What experimental and computational methods are used to study defect transformations?\",\"answer\":\"Local alloying triggers phase transformations, atomic-resolution scanning transmission electron microscopy sequentially images the structural and chemical changes, and ab initio simulations determine thermodynamic stability of grain-boundary phases.\"}]","Materials Design by Constructing Phase Diagrams for Defects | PDF",23]