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CAROUSEL: An Open-Source Framework for High-Throughput Microstructure Simulations
Integrating Materials and Manufacturing Innovation ( IF 3.3 ) Pub Date : 2023-10-23 , DOI: 10.1007/s40192-023-00314-6
Sebastian Carrion Ständer , Nora Barschkett , Evgeniya Kabliman

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).



中文翻译:

CAROUSEL:高通量微观结构模拟的开源框架

高通量筛选(HTS)可以显着加速新材料的设计,从而可以自动测试大量材料成分和工艺参数。在集成计算材料工程(ICME)中使用高温超导技术,可以在实证测试之前对多种组合进行计算评估,从而减少材料和资源的使用。进行计算 HTS 涉及高通量计算 (HTC) 的应用并开发合适的工具来处理此类计算。在与 HTS 和 HTC 兼容的多种 ICME 方法中,被称为 CALPHAD 方法的相图计算占据了重要地位。当将热力学模型与动力学模拟相结合时,预测降水行为的整个历史是可能的。然而,大多数报道的基于 CALPHAD 的高温超导框架仅限于热力学建模或无法访问。目前的工作介绍了 CAROUSEL——一种用于高通量微结构模拟的开源框架。它旨在探索各种合金成分、加工参数和 CALPHAD 实施。CAROUSEL 提供了易于交互的图形界面、用于高级仿真的脚本工作流程、计算分配系统和仿真数据管理。此外,CAROUSEL 还结合了用于探索生成数据的可视化工具,并集成了整个过程建模,考虑了凝固和固态沉淀之间的相互作用。应用领域是各种金属制造工艺,其中沉淀行为至关重要。模拟结果可用于高档材料模型,从而涵盖不同的微观结构现象。目前的工作展示了如何将 CAROUSEL 用于增材制造 (AM),特别是用于研究不同的化学成分和热处理参数(例如温度、持续时间)。

更新日期:2023-10-23
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