Sebastian Carrion Ständer, Nora Barschkett, Evgeniya Kabliman
{"title":"CAROUSEL:一个高通量微观结构模拟的开源框架","authors":"Sebastian Carrion Ständer, Nora Barschkett, Evgeniya Kabliman","doi":"10.1007/s40192-023-00314-6","DOIUrl":null,"url":null,"abstract":"Abstract High-throughput screening (HTS) can significantly accelerate the design of new materials, allowing for automatic testing of a large number of material compositions and process parameters. Using HTS in Integrated Computational Materials Engineering (ICME), the computational evaluation of multiple combinations can be performed before empirical testing, thus reducing the use of material and resources. Conducting computational HTS involves the application of high-throughput computing (HTC) and developing suitable tools to handle such calculations. Among multiple ICME methods compatible with HTS and HTC, the calculation of phase diagrams known as the CALPHAD method has gained prominence. When combining thermodynamic modeling with kinetic simulations, predicting the entire history of precipitation behavior is possible. However, most reported CALPHAD-based HTS frameworks are restricted to thermodynamic modeling or not accessible. The present work introduces CAROUSEL—an open-sourCe frAmewoRk fOr high-throUghput microStructurE simuLations. It is designed to explore various alloy compositions, processing parameters, and CALPHAD implementations. CAROUSEL offers a graphical interface for easy interaction, scripting workflow for advanced simulations, the calculation distribution system, and simulation data management. Additionally, CAROUSEL incorporates visual tools for exploring the generated data and integrates through-process modeling, accounting for the interplay between solidification and solid-state precipitation. The application area is various metal manufacturing processes where the precipitation behavior is crucial. The results of simulations can be used in upscale material models, thus covering different microstructural phenomena. The present work demonstrates how CAROUSEL can be used for additive manufacturing (AM), particularly for investigating different chemical compositions and heat treatment parameters (e.g., temperature, duration).","PeriodicalId":13604,"journal":{"name":"Integrating Materials and Manufacturing Innovation","volume":"14 1","pages":"0"},"PeriodicalIF":2.4000,"publicationDate":"2023-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"CAROUSEL: An Open-Source Framework for High-Throughput Microstructure Simulations\",\"authors\":\"Sebastian Carrion Ständer, Nora Barschkett, Evgeniya Kabliman\",\"doi\":\"10.1007/s40192-023-00314-6\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Abstract High-throughput screening (HTS) can significantly accelerate the design of new materials, allowing for automatic testing of a large number of material compositions and process parameters. Using HTS in Integrated Computational Materials Engineering (ICME), the computational evaluation of multiple combinations can be performed before empirical testing, thus reducing the use of material and resources. Conducting computational HTS involves the application of high-throughput computing (HTC) and developing suitable tools to handle such calculations. Among multiple ICME methods compatible with HTS and HTC, the calculation of phase diagrams known as the CALPHAD method has gained prominence. When combining thermodynamic modeling with kinetic simulations, predicting the entire history of precipitation behavior is possible. However, most reported CALPHAD-based HTS frameworks are restricted to thermodynamic modeling or not accessible. The present work introduces CAROUSEL—an open-sourCe frAmewoRk fOr high-throUghput microStructurE simuLations. It is designed to explore various alloy compositions, processing parameters, and CALPHAD implementations. CAROUSEL offers a graphical interface for easy interaction, scripting workflow for advanced simulations, the calculation distribution system, and simulation data management. Additionally, CAROUSEL incorporates visual tools for exploring the generated data and integrates through-process modeling, accounting for the interplay between solidification and solid-state precipitation. The application area is various metal manufacturing processes where the precipitation behavior is crucial. The results of simulations can be used in upscale material models, thus covering different microstructural phenomena. The present work demonstrates how CAROUSEL can be used for additive manufacturing (AM), particularly for investigating different chemical compositions and heat treatment parameters (e.g., temperature, duration).\",\"PeriodicalId\":13604,\"journal\":{\"name\":\"Integrating Materials and Manufacturing Innovation\",\"volume\":\"14 1\",\"pages\":\"0\"},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2023-10-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Integrating Materials and Manufacturing Innovation\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1007/s40192-023-00314-6\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"ENGINEERING, MANUFACTURING\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Integrating Materials and Manufacturing Innovation","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1007/s40192-023-00314-6","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"ENGINEERING, MANUFACTURING","Score":null,"Total":0}
CAROUSEL: An Open-Source Framework for High-Throughput Microstructure Simulations
Abstract High-throughput screening (HTS) can significantly accelerate the design of new materials, allowing for automatic testing of a large number of material compositions and process parameters. Using HTS in Integrated Computational Materials Engineering (ICME), the computational evaluation of multiple combinations can be performed before empirical testing, thus reducing the use of material and resources. Conducting computational HTS involves the application of high-throughput computing (HTC) and developing suitable tools to handle such calculations. Among multiple ICME methods compatible with HTS and HTC, the calculation of phase diagrams known as the CALPHAD method has gained prominence. When combining thermodynamic modeling with kinetic simulations, predicting the entire history of precipitation behavior is possible. However, most reported CALPHAD-based HTS frameworks are restricted to thermodynamic modeling or not accessible. The present work introduces CAROUSEL—an open-sourCe frAmewoRk fOr high-throUghput microStructurE simuLations. It is designed to explore various alloy compositions, processing parameters, and CALPHAD implementations. CAROUSEL offers a graphical interface for easy interaction, scripting workflow for advanced simulations, the calculation distribution system, and simulation data management. Additionally, CAROUSEL incorporates visual tools for exploring the generated data and integrates through-process modeling, accounting for the interplay between solidification and solid-state precipitation. The application area is various metal manufacturing processes where the precipitation behavior is crucial. The results of simulations can be used in upscale material models, thus covering different microstructural phenomena. The present work demonstrates how CAROUSEL can be used for additive manufacturing (AM), particularly for investigating different chemical compositions and heat treatment parameters (e.g., temperature, duration).
期刊介绍:
The journal will publish: Research that supports building a model-based definition of materials and processes that is compatible with model-based engineering design processes and multidisciplinary design optimization; Descriptions of novel experimental or computational tools or data analysis techniques, and their application, that are to be used for ICME; Best practices in verification and validation of computational tools, sensitivity analysis, uncertainty quantification, and data management, as well as standards and protocols for software integration and exchange of data; In-depth descriptions of data, databases, and database tools; Detailed case studies on efforts, and their impact, that integrate experiment and computation to solve an enduring engineering problem in materials and manufacturing.