Bharech Somnath, Yang Yangyiwei, Selzer Michael, Nestler Britta, Xu Bai-Xiang
Division Mechanics of Functional Materials, Institute of Materials Science, Technical University Darmstadt, Otto-Berndt-Strasse 3, Darmstadt, 64287, Germany.
Institute for Applied Materials (IAM), Karlsruhe Institute of Technology (KIT), Kaiserstrasse 12, Karlsruhe, 76131, Germany.
Sci Data. 2025 Jun 9;12(1):962. doi: 10.1038/s41597-025-05027-3.
As material modeling and simulation has become vital for modern materials science, research data with distinctive physical principles and extensive volume are generally required for full elucidation of the material behavior across all relevant scales. Effective workflow and data management, with corresponding metadata descriptions, helps leverage the full potential of data-driven analyses for computer-aided material design. In this work, we propose a research workflow and data management (RWDM) framework to manage complex workflows and resulting research (meta)data, while following FAIR principles. Multiphysics-multiscale simulations for additive manufacturing investigations are treated as showcase and implemented on Kadi4Mat - an open source research data infrastructure. The input and output data of the simulations, together with the associated setups and scripts realizing the simulation workflow, are curated in corresponding standardized Kadi4Mat records with extendibility for further research and data-driven analyses. These records are interlinked to indicate information flow and form an ontology-based knowledge graph. Automation scheme for performing high-throughput simulations and post-processing integrated with the proposed RWDM framework is also presented.
随着材料建模与模拟对于现代材料科学变得至关重要，为全面阐释所有相关尺度下的材料行为，通常需要具有独特物理原理和大量数据的研究数据。有效的工作流程和数据管理，以及相应的元数据描述，有助于充分发挥数据驱动分析在计算机辅助材料设计中的潜力。在这项工作中，我们提出了一个研究工作流程和数据管理（RWDM）框架，以管理复杂的工作流程和由此产生的研究（元）数据，同时遵循FAIR原则。用于增材制造研究的多物理场多尺度模拟被用作示例，并在Kadi4Mat（一个开源研究数据基础设施）上实现。模拟的输入和输出数据，以及实现模拟工作流程的相关设置和脚本，被整理到相应的标准化Kadi4Mat记录中，具有可扩展性，以便进行进一步的研究和数据驱动分析。这些记录相互关联以指示信息流，并形成一个基于本体的知识图谱。还提出了与所提出的RWDM框架集成的用于执行高通量模拟和后处理的自动化方案。
