[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"detail-sidebar-cat-0-en-105":3,"doc-seo-665344-105":59,"doc-detail-665344-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","computational-thermodynamics-how-to-calculate-phase-diagrams-without-the-fuss","Computational thermodynamics: how to calculate phase diagrams without the fuss","","Lecture on computational thermodynamics for calculating phase diagrams efficiently, explaining what phase diagrams represent and why computational approaches save time and experimental resources. Covers established tools, nested sampling, and applications spanning metals and alloys, clusters, and molecules, including extreme-condition studies and atomistic insight. Discusses how to generate atomic configurations, define phase space and potential energy landscapes, and model atomic interactions via ab initio/DFT and several potential types. Shows how to compute p–T phase diagrams through systematic exploration.",{"@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/computational-thermodynamics-how-to-calculate-phase-diagrams-without-the-fuss/665344/",{"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/computational-thermodynamics-how-to-calculate-phase-diagrams-without-the-fuss/665344.png","ImageObject",300,407,{"name":92,"@type":93},"OmBimo","Person",{"url":74,"name":95,"@type":96},"DocShare","Organization","application/pdf","2026-10-30","2026-10-29",true,{"@type":102,"interactionType":103,"userInteractionCount":8},"InteractionCounter",{"@type":104},"ViewAction",{"@type":106,"mainEntity":107},"FAQPage",[108,114,118],{"name":109,"@type":110,"acceptedAnswer":111},"What is a phase diagram and what does it show?","Question",{"text":112,"@type":113},"A phase diagram is a “map” of a material’s properties under specific conditions, including temperature, pressure, density, composition, phase boundaries, critical points, and the triple point.","Answer",{"name":115,"@type":110,"acceptedAnswer":116},"Why use computational techniques to study phases?",{"text":117,"@type":113},"They reduce time and resources by enabling predictions without excessive expensive experiments, support studies under extreme conditions, and provide atomistic-level insight into atomic interactions and driving forces.",{"name":119,"@type":110,"acceptedAnswer":120},"How are atomic configurations and atomic interactions modeled for phase-diagram calculations?",{"text":121,"@type":113},"Atomic configurations are generated within a defined phase space, using quantities like the Boltzmann factor and potential energy landscapes. Atomic interactions are described via ab initio/DFT or through interaction models such as classical pair potentials and coarse-grain potentials (e.g., Lennard-Jones and hard-sphere forms).","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},665344,1793298851,{"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":8,"is_deleted":4,"is_public":8,"is_downloadable":8,"audit_status":8,"page_count":139,"language":140,"language_code":63,"site_id":62,"html_lang":63,"table_of_contents":141,"faqs":142,"seo_title":143,"seo_description":67,"update_tm":129,"read_time":144},962090893581,"https://ap-avatar.wpscdn.com/davatar_276721f389ce27ea32af1340a28f341c","Computational thermodynamics: how to calculate phase diagrams without the fuss  \nLivia B. Pártay  \nDepartment of Chemistry University of Reading  \nOutline  \n Phase diagrams: Why to calculate them and how? overview of some well established tools  \n Nested sampling algorithm  \n Some applications  \n• metals, alloys  \n• clusters  \n• molecules  \nPhase diagrams  \nA phase diagram is a “map” showing the properties of a given material at specific conditions.  \ntemperature  \n pressure  \n density  \n composition  \n …etc.  \np  \nT  \n phase boundaries  \n critical points  \n triple point  \n …etc.  \nPhase diagrams  \nA phase diagram is a “map” showing the properties of a given material at specific conditions.  \ntemperature  \n pressure  \n density  \n composition  \n …etc.  \np  \nT  \n phase boundaries  \n critical points  \n triple point  \n …etc.  \nImportant in chemistry,  \nmaterials science,  \nengineering,  \nCALPHAD (Computer Coupling of Phase Diagrams and Thermochemistry)  \nReasons to use computational techniques  \n save time and resources by making predictions  \n(less/no need for expensive experimental equipment, and materials, where to look for phases with specific properties, unique/exotic phases)  \n study phases under extreme conditions  \n(alloys under working conditions,  \nplanetary interiors (~TPa), critical point of metals…etc.)  \n give an insight to phases on the atomistic level  \n(atomic interactions, driving forces)  \n help to clarify structural properties  \n(provide candidate structures to match experimental findings)  \nReasons to use computational techniques  \n save time and resources by making predictions  \n(less/no need for expensive experimental equipment, and materials, where to look for phases with specific properties, unique/exotic phases)  \n study phases under extreme conditions  \n(alloys under working conditions,  \nplanetary interiors (~TPa), critical point of metals…etc.)  \n give an insight to phases on the atomistic level  \n(atomic interactions, driving forces)  \n help to clarify structural properties  \n(provide candidate structures to match experimental findings)  \nHow to generate the relevant atomic configurations? How to model the interaction between atoms?  \nAtomic configurations  \nHow to generate relevant atomic configurations?  \nThe number of possible atomic arrangements is enormous even for a very small system.  \nN particles: 3N-dimensional phase space describes the state of every particle in that system, and a point in the phase space is a microstate of the system.  \nenergy  \nPotential energy surface (landscape): potential energy as a function of the atomic configurations.  \nAtomic configurations  \nHow to generate relevant atomic configurations?  \nThe number of possible atomic arrangements is enormous even for a very small system.  \nN particles: 3N-dimensional phase space describes the state of every particle in that system, and a point in the phase space is a microstate of the system.  \nThe probability of a microstate at given T is given by the Boltzmann factor:  \nexp(-E/kT)  \nphase space volume  \npartition function  \nenergy  \nPotential energy surface (landscape): potential energy as a function of the atomic configurations. (minima, transition states, phase transitions)  \nInteraction models  \nHow to describe atomic interactions?  \nAb initio, DFT  \nClassical pair potentials: Etot = X X Eij where Eij = V (rij)  \ni j>i  \nij ij   \nEi = F ⇢ (rij) + ~~ ~~1  \n2  V (rij)  \nEmbedded atom model:  \nCoarse grain models  \nLennard-Jones potential ULJ(r) = 4✏ 􀀦 ⇣σ  \nr ⌘ 12 − ⇣σ  \nHard sphere potential r ⌘6 )  \n(from Shih et al. ;DOI: 10. 1098/rsif.2009.0173)  \nCalculating a p-T phase diagram  \nMethods specific fora given part of the phase diagram  \np  \nT  \nSystematic exploration the phase diagram  \nof","cbCaijH5NCWYAyMy","https://ap.wps.com/l/cbCaijH5NCWYAyMy","pdf",29111624,48,"English","# Outline\n## Phase diagrams: why calculate them and how\n## Nested sampling algorithm\n## Some applications\n### metals, alloys\n### clusters\n### molecules\n## Reasons to use computational techniques\n## How to generate relevant atomic configurations\n## How to describe atomic interactions\n### Ab initio, DFT\n### Classical pair potentials\n### Embedded atom model and coarse-grain models\n## Calculating a p-T phase diagram\n## Systematic exploration of the phase diagram","[{\"question\":\"What is a phase diagram and what does it show?\",\"answer\":\"A phase diagram is a “map” of a material’s properties under specific conditions, including temperature, pressure, density, composition, phase boundaries, critical points, and the triple point.\"},{\"question\":\"Why use computational techniques to study phases?\",\"answer\":\"They reduce time and resources by enabling predictions without excessive expensive experiments, support studies under extreme conditions, and provide atomistic-level insight into atomic interactions and driving forces.\"},{\"question\":\"How are atomic configurations and atomic interactions modeled for phase-diagram calculations?\",\"answer\":\"Atomic configurations are generated within a defined phase space, using quantities like the Boltzmann factor and potential energy landscapes. Atomic interactions are described via ab initio/DFT or through interaction models such as classical pair potentials and coarse-grain potentials (e.g., Lennard-Jones and hard-sphere forms).\"}]","Computational thermodynamics: how to calculate phase diagrams without the fuss | PDF",121]