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
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Materials Science & Engineering
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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
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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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
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Prototype: Relationship to other standards
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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
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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
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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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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 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]
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
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Community Engagement:
Professional Societies
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 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
Emerging Professional Society Activities
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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
Next Steps
 Engaging Professional Societies
 Engaging subdomains
 Engaging researchers & industry
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Thanks!
Laura Bartolo
Northwestern University
laura.bartolo@northwestern.edu
robert.hanisch@nist.gov
James Warren
NIST
james.warren@nist.gov
Questions?
Robert Hanisch
NIST