Metadata for Discovery in Materials Science

Laura Bartolo & James Warren, MDII IG Co-ChairsRobert Hanisch, Chandler Becker, Ray Plante, Sharief Youssef

NIST ODI/MML/ITL Bowen Deng, RDA Fellow

2Presentation Outline

Domain description and motivation Beginning efforts for engagement &

adoption• Sustainability & Governance

• Relationship to other standards

• Community engagement

• Next steps

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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

Materials Science & Engineering

4 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 ?

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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

Beginning Sustainability & Governance

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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: Relationship to other standards

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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

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Prototype: Materials-specific Metadata Extensions

Materials Metadata Field: material typemetal, 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 eV [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]

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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

Prototype: Materials-specific Metadata Extensions

10Community Engagement: Professional Societies

International Societies: ASM – Industry

IUMRS – International Union of Materials Research Societies

MRS – Materials Science

TMS – Materials Engineering

Subdomains: ACerS – Ceramics

AIChE: 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

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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

Emerging Professional Society Activities

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Engaging Professional Societies

Engaging subdomains

Engaging researchers & industry

Next Steps

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Thanks!

Laura Bartolo James Warren Robert Hanisch Northwestern University NIST NISTlaura.bartolo@northwestern.edu james.warren@nist.gov robert.hanisch@nist.gov

Questions?