Towards a metadata scheme for the description of materials – the description of microstructures

Abstract

The property of any material is essentially determined by its microstructure. Numerical models are increasingly the focus of modern engineering as helpful tools for tailoring and optimization of custom-designed microstructures by suitable processing and alloy design. A huge variety of software tools is available to predict various microstructural aspects for different materials. In the general frame of an integrated computational materials engineering (ICME) approach, these microstructure models provide the link between models operating at the atomistic or electronic scales, and models operating on the macroscopic scale of the component and its processing. In view of an improved interoperability of all these different tools it is highly desirable to establish a standardized nomenclature and methodology for the exchange of microstructure data. The scope of this article is to provide a comprehensive system of metadata descriptors for the description of a 3D microstructure. The presented descriptors are limited to a mere geometric description of a static microstructure and have to be complemented by further descriptors, e.g. for properties, numerical representations, kinetic data, and others in the future. Further attributes to each descriptor, e.g. on data origin, data uncertainty, and data validity range are being defined in ongoing work. The proposed descriptors are intended to be independent of any specific numerical representation. The descriptors defined in this article may serve as a first basis for standardization and will simplify the data exchange between different numerical models, as well as promote the integration of experimental data into numerical models of microstructures. An HDF5 template data file for a simple, three phase Al-Cu microstructure being based on the defined descriptors complements this article.

Keywords:

• Metadata
• hierarchy
• 3D microstructures
• HDF5
• interoperability
• multiphase materials
• nomenclature
• ontology
• simulation chains
• multiscale modelling

Classification:

• 60 New topics/Others
• 403 CALPHAD/Phase field methods
• 404 Materials informatics/Genomics
• 402 Multi-scale modeling
• 100 Materials
• 300 Processing/Synthesis and Recycling
• 500 Characterization
• 200 Applications

Disclosure statement

No potential conflict of interest was reported by the authors.

Acknowledgements

Thanks are due to Takuya Kadohira from NIMS and Adham Hashibon from Fraunhofer IWM for their valuable comments on the manuscript. Special thanks are also due to the unknown reviewer for his/her very constructive and positive criticism, which led to significant improvements of the paper during the review stage.