Metadata for Discovery in Materials Science Laura Bartolo

Metadata for Discovery in Materials Science Laura Bartolo & James Warren, MDII IG Co-Chairs Robert Hanisch, Chandler Becker, Ray Plante, Sharief Youssef NIST ODI/MML/ITL Bowen Deng, RDA Fellow

Presentation Outline § Domain description and motivation § Beginning efforts for engagement & adoption • Sustainability & Governance • Relationship to other standards • Community engagement • Next steps 2

Materials Science & Engineering 3 § Domain: exceptionally broad Origins in Metallurgy, Ceramics, Polymer Science Important associations to cognate disciplines Physics, Chemistry, Chemical Engineering, Geology, Electronics, Optics, Biology § Community Academe & Government Labs Industry Professional Societies § Early Stages -- Starting Points: International Materials Resource Registry Common general description for resources of materials data

International Materials Resource Registry § Proposed as MDII IG’s first Working Group § Establish a network of materials resource registries in key sub-domains and regions § Resources include collection, database, repository, website, services, . . § Harvest & make searchable high-level metadata descriptions of resources ? How best to describe Materials resources ? 4

Beginning Sustainability & Governance § Prototype set up on the National Data Service Wiki § Working draft for Materials community to review, edit and evolve § Initial organizers & contributors: NIST Office of Data & Informatics Materials Measurement Lab Information Technology Lab 5

Prototype: Relationship to other standards 6 1. General Metadata Important to Materials Science Minimum level description in Dublin Core Applicable to data in any science domain with particular importance for materials science applications § § § Access restrictions: e. g. , subscriptions, licenses, other Open field for subject keywords: e. g. , pipeline safety Intended application(s): e. g. , energy, environment Data encoding type(s): e. g. , images, files, data arrays General description: e. g. , A database of crystal structures generated with VASP density functional theory software and covering many compounds, elements, and some substitutional alloys.

Prototype: Materials-specific Metadata Extensions 7 2. Materials Science Metadata Extensions For use with Materials Resource Registry, limited to 12 materials metadata fields Definition references: Kittel, C. 1986, Introduction to Solid State Physics Novikov, V. Y. , 2003, The Concise Dictionary of Materials Science, published by CRC Press. The MATTER Glossary, produced by the MATTER consortium of UK university materials science departments, led by the University of Liverpool. Engineering-dictionary. org

Prototype: Materials-specific Metadata Extensions 8 Materials Metadata Field: material type metal, semiconductor, ceramic, polymer, biomaterial, organic, inorganic, oxide, composite, nanomaterials, superconductor, non-specific, other Formal name: material type Definition: the category of solid material that the resource directly relates to. In the specific context of data: the category of solid material being studied Occurances: recommended; multiple values allowed Examples of Allowed values: metal -- an electropositive element or an alloy based on these elements [edo]; a material characterized by a partially filled energy band [kit] semiconductor -- a material characterized by slightly filled or slightly empty energy band [kit]; a material with a relatively narrow band gap between 0 and ~2 e. V [mat] ceramic -- material primarily composed a compound of metallic and nonmetallic elements, for which the interatomic bonding is predominantly ionic. [edo] polymer -- material composed of large molecules built up by repetition of small, simple chemical units [mat]

Prototype: Materials-specific Metadata Extensions Other Materials Metadata Extensions: morphology/structure(s): primary or prevalent characteristic of the structure of the material of interest to this resource, including features associated with structures material property class(es): property of a material that is of interest data acquisition method: experimental or computational technique used to acquire the data sample processing method: physical processing or preparation technique applied to the material being studied 9

Community Engagement: Professional Societies 10 § International Societies: ASM – Industry IUMRS – International Union of Materials Research Societies MRS – Materials Science TMS – Materials Engineering § Subdomains: ACer. S – Ceramics AICh. E: American Institute of Chemical Engineers ASC: American Society for Composites AFS: American Foundry Society SAMPE: Society for the Advancement of Material and Process Engineering SEM: Society for Experimental Mechanics SFB: Society for Biomaterials STLE: Society of Tribologists and Lubrication Engineers § Cognate Domains: ACS: American Chemical Society *SIAM: Society for Industrial and Applied Mathematics

Emerging Professional Society Activities 11 § Best practice sharing § Cross-listing of materials data-related programming and meetings § Posting of open access articles and reports related to materials data issues § Establishment of “materials data ambassadors”, or leveraging of MGI Ambassadors for materials data topics § Coordinating access to existing databases through support for federation initiatives § Development of standards and protocols for materials data § Support for integrated workshops on materials data infrastructure areas From: Building the Materials Data Infrastructure Workshop Report, February 13, 2015

Next Steps § Engaging Professional Societies § Engaging subdomains § Engaging researchers & industry 12

13 Thanks! Laura Bartolo Northwestern University laura. bartolo@northwestern. edu James Warren NIST james. warren@nist. gov Questions? Robert Hanisch NIST robert. hanisch@nist. gov