Here you will find overview publications relevant to the MaterialDigital platform (PMD) in which PMD employees were involved. For even more in-depth research results, please visit our Forum.
Nikolay T. Garabedian, Paul J. Schreiber, Nico Brandt, Philipp Zschumme, Ines L. Blatter, Antje Dollmann, Christian Haug, Daniel Kümmel, Yulong Li, Franziska Meyer, Carina E. Morstein, Julia S. Rau, Manfred Weber, Johannes Schneider, Peter Gumbsch, Michael Selzer & Christian Greiner
Solutions for the generation of FAIR (Findable, Accessible, Interoperable, and Reusable) data and metadata in experimental tribology are currently lacking. Nonetheless, FAIR data production is a promising path for implementing scalable data science techniques in tribology, which can lead to a deeper understanding of the phenomena that govern friction and wear. Missing community-wide data standards, and the reliance on custom workflows and equipment are some of the main challenges when it comes to adopting FAIR data practices. This paper, first, outlines a sample framework for scalable generation of FAIR data, and second, delivers a showcase FAIR data package for a pin-on-disk tribological experiment. The resulting curated data, consisting of 2,008 key-value pairs and 1,696 logical axioms, is the result of (1) the close collaboration with developers of a virtual research environment, (2) crowd-sourced controlled vocabulary, (3) ontology building, and (4) numerous – seemingly – small-scale digital tools. Thereby, this paper demonstrates a collection of scalable non-intrusive techniques that extend the life, reliability, and reusability of experimental tribological data beyond typical publication practices.
Celso R. C. Rêgo, Jörg Schaarschmidt, Tobias Schlöder, Montserrat Penaloza-Amion, Saientan Bag, Tobias Neumann, Timo Strunk and Wolfgang Wenzel
Establishing a fundamental understanding of the nature of materials via computational simulation approaches requires knowledge from different areas, including physics, materials science, chemistry, mechanical engineering, mathematics, and computer science. Accurate modeling of the characteristics of a particular system usually involves multiple scales and therefore requires the combination of methods from various fields into custom-tailored simulation workflows. The typical approach to developing patch-work solutions on a case-to-case basis requires extensive expertise in scripting, command-line execution, and knowledge of all methods and tools involved for data preparation, data transfer between modules, module execution, and analysis. Therefore multiscale simulations involving state-of-the-art methods suffer from limited scalability, reproducibility, and flexibility. In this work, we present the workflow framework SimStack that enables rapid prototyping of simulation workflows involving modules from various sources. In this platform, multiscale- and multimodule workflows for execution on remote computational resources are crafted via drag and drop, minimizing the required expertise and effort for workflow setup. By hiding the complexity of high-performance computations on remote resources and maximizing reproducibility, SimStack enables users from academia and industry to combine cutting-edge models into custom-tailored, scalable simulation solutions.
Bernd Bayerlein, Thomas Hanke, Thilo Muth, Jens Riedel, Markus Schilling, Christoph Schweizer, Birgit Skrotzki, Alexandru Todor, Benjami Moreno Torres, Jörg F. Unger, Christoph Völker, and Jürgen Olbricht
The amount of data generated worldwide is constantly increasing. These data come from a wide variety of sources and systems, are processed differently, have a multitude of formats, and are stored in an untraceable and unstructured manner,predominantly in natural language in data silos. This problem can be equally applied to the heterogeneous research data from materials science and engineering. In this domain, ways and solutions are increasingly being generated to smartly link material data together with their contextual information in a uniform and well-structured manner on platforms, thus making them discoverable, retrievable, and reusable for research and industry. Ontologies play a key role in this context. They enable the sustainable representation of expert knowledge and the semantically structured filling of databases with computer-processable data triples.