National Institute of Standards and Technology (NIST)

Center for Hierarchical Materials Design (CHiMaD) is a NIST-sponsored center of excellence for advanced materials research focusing on developing the next generation of computational tools, databases and experimental techniques in order to enable the accelerated design of novel materials and their integration to industry, one of the primary goals of the Obama administration’s Materials Genome Initiative (MGI).

Mission

The Center's mission is to support the Material Measurement Laboratory's mission in materials measurement and data delivery by:

• developing, solving, and quantifying materials models using state-of-the-art computational approaches;
• creating opportunities for collaboration where CTCMS can make a positive difference by virtue of its structure, focus, and people;
• developing powerful new tools for materials theory and modeling and accelerating their integration into industrial research.

The NIST Materials Data Curation System (MDCS) provides a means for capturing, sharing, and transforming materials data into a structured format that is XML based amenable to transformation to other formats. The data are organized using user-selected templates encoded in XML Schema. These templates are used to create data entry forms. The documents are saved in a non-relational (NoSQL) database, namely MongoDB. The data can be searched and retrieved via several means: by a template-driven web-based form, by a SPARQL endpoint query, and by a RESTful API call.

The development of a materials innovation infrastructure (MII) that will enable rapid and significant reductions in the development time for new materials with improved properties is a critical element of the Materials Genome Initiative (MGI). Within this infrastructure materials data and modeling tools will be integrated to optimize material properties for a given set of design criteria. Case studies will be used to determine which data structure and tools need to be implemented to facilitate efficient advanced materials design and establish standards for the MII. This project highlights a materials design approach to the design of a high temperature cobalt-based superalloys for the aerospace and power generation industries.

Currently in the aerospace industry it takes approximately 18 months to design a part, but it can take over 10 years to design the ideal material from which to make the designed part. The goal of this project is to dramatically reduce the time to design a new material for a specific application. For the specific case study of a new class of γ/γ´ Cobalt-based superalloys, the two most important design criteria are:

• Increased homologous operating temperature (> 50 degrees higher that current Ni-based superalloys), which will increase the turbine engine efficiency and thus decrease fuel consumption and emissions.
• Increased wear resistance, which will increase the service life of the engine and lower operational costs.