NFDI-MatWerk - National Research Data Infrastructure for Materials Science & Engineering

自石器时代以来，对材料的掌握一直在社会和经济进步中发挥着关键作用。今天，材料的研究是材料科学与工程（MSE）研究领域的核心。这门学科旨在表征材料并研究其加工和制造，最终目标是设计具有优化性能的材料，并在其使用寿命结束时最大限度地提高可重用性。MSE数据特有的一个挑战是其固有的多尺度特征。这是由于几乎所有材料中都存在强烈的不均匀微观结构，从原子水平的晶体缺陷，到微观尺度的二次相，再到宏观尺度的孔隙。应用于样品的任何工艺都可能改变材料的微观结构，从而改变其完整的机械性能和很大一部分功能性能。由于有大量不同的实验、计算和分析方法来揭示这些依赖性，基本上每个实验室目前都在开发自己的数据工具和“配方”。这种快速但不协调的发展阻碍了中小企业的数字化转型，也阻碍了公平原则的实施。因此，正如NFDI-MatWerk所设想的那样，mse特定的数字数据空间必须跟踪材料数据的各种高度复杂的依赖性，同时减少社区内的技术障碍，以实现协同效应。为此，NFDI-MatWerk设想了一个通过图形数据库基础设施表示的材料本体。这使得数据共享以及高性能、复杂的搜索查询和分析能够在分布式和分散的数据源上运行，并为下一代人工智能提供了良好的基础。分散的数据和元数据、实验和计算工作流程以及材料本体的无缝集成确保了底层研究数据处理的最大互操作性和可重复性。这个基础设施的开发是一个社区驱动的过程。分析了来自不同子学科的许多参与者项目的数据使用概况，以确定MSE中最相关的科学场景。由此产生的基础设施用例不断地指导和挑战我们基础设施的发展。今天，NFDI-MatWerk已经涉及到超过80%的MSE社区，这使我们在项目开始后让“每个人都参与进来”的既定目标变得触手可及。正如我们最近的调查显示的那样，社区认为NFDI-MatWerk是一个独特的机会，可以将众多单独的材料数据活动捆绑到数字材料知识环境中，从而提高MSE内每个研究人员的科学生产力和满意度。

Since the Stone Age the mastery of materials has always played a key role for societal and economic progress. Today the study of materials lies at the heart of the research field Materials Science & Engineering (MSE). This scientific discipline aims to characterize materials and study their processing and manufacturing with the ultimate goal to design materials with optimized properties and to maximize reusability at their end-of-life. One challenge particular to MSE data is their inherent multiscale character. This is caused by the strongly heterogeneous microstructures present in virtually all materials, ranging from crystal defects at the atomistic level, through microscale secondary phases up to macroscale pores. Any process applied to a sample may change the material’s microstructure and, thereby, its complete mechanical and a substantial fraction of its functional performance. Due to the vast number of different experimental, computational and analytical methods to reveal these dependencies, essentially every lab is presently developing its own data tools and “recipes”. This rapid but uncoordinated development hampers the digital transformation in MSE as well as the implementation of the FAIR principles. Therefore, the MSE-specific digital data space, as envisaged by NFDI-MatWerk, has to track the various highly complex dependencies of materials data while reducing the technological barriers within the community in order to enable synergies. To this end, NFDI-MatWerk envisages a materials ontology that is represented through a graph database infrastructure. This enables data sharing as well as highly performant, complex search queries and analysis runs over distributed and decentral data sources and presents an excellent basis for next generation AIs. The seamless integration of decentralized data and metadata, experimental and computational workflows and the materials ontology ensures maximum interoperability and reproducibility of the underlying research data processing. The development of this infrastructure is a community-driven process. The data usage profiles of many Participant Projects from different sub-disciplines have been analyzed to identify the most relevant scientific scenarios within MSE. The resulting Infrastructure Use Cases are continuously guiding and challenging the development of our infrastructure. NFDI-MatWerk already today involves more than 80% of the MSE community, putting our stated goal of having “everyone on board” after the start of the project well within reach. As our recent survey revealed, the community regards NFDI-MatWerk as a unique chance to bundle the numerous individual materials data activities into a Digital Materials Knowledge Environment, therewith boosting the scientific productivity and satisfaction of each individual researcher within MSE.