Schmitz Georg J, Böttger Bernd, Apel Markus, Eiken Janin, Laschet Gottfried, Altenfeld Ralph, Berger Ralf, Boussinot Guillaume, Viardin Alexandre
MICRESS® group at Access e.V. , Aachen , Germany.
Sci Technol Adv Mater. 2016 Jul 29;17(1):410-430. doi: 10.1080/14686996.2016.1194166. eCollection 2016.
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.
任何材料的性能本质上都由其微观结构决定。数值模型日益成为现代工程的重点，作为通过合适的加工和合金设计来定制和优化定制微观结构的有用工具。有各种各样的软件工具可用于预测不同材料的各种微观结构方面。在综合计算材料工程（ICME）方法的总体框架中，这些微观结构模型提供了在原子或电子尺度上运行的模型与在部件及其加工的宏观尺度上运行的模型之间的联系。鉴于所有这些不同工具的互操作性得到改善，非常需要建立用于微观结构数据交换的标准化命名法和方法。本文的范围是提供一个用于描述三维微观结构的元数据描述符综合系统。所提出的描述符仅限于对静态微观结构的纯粹几何描述，并且将来必须由进一步的描述符补充，例如用于属性、数值表示、动力学数据等。正在进行的工作中正在定义每个描述符的进一步属性，例如关于数据来源、数据不确定性和数据有效性范围。所提出的描述符旨在独立于任何特定的数值表示。本文中定义的描述符可作为标准化的第一个基础，并将简化不同数值模型之间的数据交换，以及促进将实验数据集成到微观结构数值模型中。基于所定义描述符的一个简单三相Al-Cu微观结构的HDF5模板数据文件补充了本文。
