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.
Highlights
Microstructures are one of the most important keys to understand 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
The scope of the present paper is to provide a basic list of such descriptors and the reasoning leading to its specification
Summary
Microstructures are one of the most important keys to understand materials. Microstructures are – besides the properties of the phases constituting the microstructure – one of the governing variables defining the properties of any material. Overall materials reveal a hierarchical structure at different levels as explained by the words in italics in the section above (Figure 4) These different hierarchical levels will be discussed : RVE (section 2.1); Ensemble (section 2.2); Feature (section 2.3); and Fields (section 2.4). A similar hierarchy holds for 2D features of surface and interface data, from the smallest surface element, named a face, to ensembles of interfaces, e.g. all interfaces between different phases in a system or the entire surface/boundary of the RVE These 2D features will be treated from small to large in section 3 according to the following scheme. This template file is meant as a starting point for the further improvement of interoperability between numerous models drawing on microstructures. Most explanations in the present paper – without any restriction to the generality of the descriptors – are discussed on a simple example of a binary alloy (Al-Cu) revealing two solid phases (alpha and theta) and one liquid phase, described on a simple voxel type grid
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