Initiative Launch interagency effort amp funding DOE DOD NSF NIST Double the speed to discover develop and manufacture Provide wealth of information to develop new products and processes ID: 1047347
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1. The Materials Genome InitiativeLaunch interagency effort & funding: DOE, DOD, NSF, NISTDouble the speed to discover, develop, and manufactureProvide wealth of information to develop new products and processesGoal: decrease the cost and time‐to‐market by 50%http://www.whitehouse.gov/mgi
2. RepositoriesSimulationExperimentDataModelsCodeExperimentsSimulationsMetadataEnable & Enhance Exchange (repositories, disciplines, industries)Assess & Improve Quality (data, models, integration, etc.)QuantumMacroMicroNanoMaterialsw/ Targeted PropertiesDataModels
3. Microstructure Prediction ToolsProcessing Modeling ToolsMaterials PropertiesPrediction ToolsMaterial OptimizerError propagation/Uncertainty Analysis Data Informatics & Tools Designed New MaterialMaterialPerformance Criteria First Principlesnist.matdlorgCALPHADnist.matdl.orgDATA(Experimental and Calculated)Atomistic Simulationshttp://www.ctcms.nist.gov/potentials/Tools: e.g. CMSReference DataData Informatics and Tools Materials Genome Initiative:The Need for Data and InformaticsGoal: decrease the cost and time‐to‐market by 50%
4. NIST Efforts to Develop and Curate Materials MetadataNIST Materials Data Repositoryhttps://materialsdata.nist.gov/ enhanced file repository Data Curation tools (focus on phase-based data – search for specific data; not just a paper) Guided Data Capture (Phase-equilibria, thermophysical properties) http://trc.nist.gov/ Focus curating current literature or about to be published dataMaterials Data Curation System (XML-based schemas)https://github.com/usnistgov/MDCS Focus developing curation tool interfaces to integrate directly with instruments and computational tools.
5. https://materialsdata.nist.gov/dspace/xmlui/Customized DSpace repository for materialsEnables sharing of a variety of data types, including text, images, and video Uses Dublin-Core for basic metadata
6. Digital Identifier Related WorkData filesOffer licenses with attribution 3.0
7. Metadata from Dspace Entry
8. Thermodynamic Research CenterExpansion of ThermoML and the Guided Data Capture programEffort focuses on current literature data and that in the process of publication
9. NIST/TRCSOURCE DatabaseReject2. Article Preparation and Submission (Article Authors)3. Journals (Editors)NIST Literature Report4. Traditional Peer Review5. Decision1. Experiment Planning (Article Authors)RejectEndStart of processJournal Support WebsitesABAfter publication9. ThermoML Archive ofpublished experimental data10. Data Users7. Journals (Editors)8. Final DecisionRejectAcceptCPublish7a. Revisions (Authors)Approve (not “Accept”)6c. ThermoData Engine 6a. In-House Data Capture(Student Associates)6b. Guided Data CaptureThermoLitNIST Data ReportEnd of processEndEndMaterial Measurement LaboratoryApplied Chemicals and Materials DivisionThermodynamics Research Center
10. (B) Data typePhase(s)CompositionPhase IDPhase nameStructure informationMagnetic state(E) ExperimentMethodCalibrationEnvironmental condition(D) SampleCompositionForm Sample preparationThermal/mechanical history(C) Pure ComponentsPurityForm(A) ReferenceThermodynamic Property / Phase Diagram(F) PropertyKind of propertyBoundary/reactionPhase name(s)Identification methodData representationCrystal Structure InformationSpace group + Wyckoff sequencePrototypeStrukturbericht designationPearson symbol(G) DataDatum/tableUncertainty
11. CastingMelted in high frequency furnace under argon gasCasted into 8 mm diameter 100 mm length copper moldFormingHammered to 6.5 mm diameterAnnealingContainernot reportedAtmospherenot reportedTemperature, Time550 °C, 5 daysQuenchnot reportedSample PreparationDescription
12. Guided Data Capture (GDC)Export data in ThermoML format
13. Materials Data Curation System (XML-based schemas)
14. Written in pythonBacked by MongoDBSPARQL Query interfaceXML-based SchemaTable inputNew features:Ability to store templatesSchema management toolsREST API interface Schema ComposerLink large data w/ DSpaceMaterials Data Curation https://github.com/usnistgov/MDCS
15. Data Curation: Tracer Diffusivity Test Schema
16. Microscopic imaging analysisPhysics/numerical modelingFEA simulationMaterials Genome PredictionOptimizationIntegrated education of usersFeedback/improvement/function extension by usersXML Schema for polymer compositesMaterial Data CuratorMicrostructure DescriptorsMicroscopic PropertiesMacroscopic PropertiesProcessing InformationMicrograph ImagesLiterature and Lab DataBrinson Advanced Materials Lab
17. Schema demo for XRD – Adopting the MDCS(pre alpha version)Coming soon: Derived composition (XPS) More effort:Learn from IVOA Spectral Data Model and revise diffraction pattern typeZach Trautt, NIST
18. Example Use CaseMetadata for CALPHAD filesSearch for CALPHAD assessments Ni-Cr-Ti-Zr systemMissing data for Cu-In-Ga-Se system
19. CALPHAD File RepositoryDescriptions of the constitutive binary and ternary systems are the foundation for any multicomponent CALPHAD database suitable for commercial materialsBasic steps in the development of multicomponent databases:Survey literatureCompile list of intermediate phases and their crystal structuresSelect model descriptions for phasesCritically evaluate available assessments of binary and ternary systemsCarry out reassessments if necessaryAvailability of CALPHAD files will accelerate development of databases for commercial materials
20. Structure of CALPHAD Database FilesThermodynamic DataDatabaseDiffusion Mobility DescriptionsThermodynamicDescriptionsMolar VolumeDescriptionsDiffusion DataMolar Volume DataFunctional Descriptions(e.g., TDB)Evaluated Data Files(e.g., POP, DOP)…Elastic Property Data(s)Elastic PropertyDescriptionsOther DataCALPHAD Based Data Types
21. Examples of Files for a CALPHADThermodynamic AssessmentFunctional Description File ThermodynamicsElements: e.g. A,BPhases: e.g. FCC_A1 and BCC_A2 (crystal structure)Reference states usedSoftware/version used Reference infoBibliographic infoDOI linkContributor info NameE-mailUser CommentsLinks to other filesEvaluated Data FilesThermodynamics (POP)Link to associated TDB file Elements: e.g. A,BPhases: e.g. FCC_A1 and BCC_A2 (crystal structure)Software/version used (e.g. TC-PARROT, ver S)Reference info for dataBibliographic infoDOI linkAuthor info NameReference infoBibliographic infoDOI linkContributor info NameE-mailUser CommentsLinks to other filesNote: Thermo-Calc based file extensions used, but information on file types should also be includedAuxiliary Files (e.g. EXP, TCM)Link to POP and/or TDBElementsPhasesReference infoAuthorUser Links to other files
22. Examples of Files for a CALPHAD: Diffusion Mobility AssessmentDatabase filesEvaluated Data Files (e.g.DOP)Link to associated TDB file Elements: e.g. A,BPhases: e.g. FCC_A1 and BCC_A2 (crystal ctructure)Software/version used (e.g. TC-PARROT, ver S)Reference info for dataBibliographic info, DOI linkAuthor info NameReference infoBibliographic info, DOI linkAuthor info Name, e-mailUser CommentsLinks to other filesMACRO/Script Files (e.g. to run simulations , DCM)ElementsPhasesReferenceAuthorLinks to other files (grid data, start values)User commentsNote: Thermo-Calc based file extensions used, but information on file types should also be includedThermodynamic DescriptionDiffusion Mobility DescriptionElements: e.g. A,BPhases: e.g. FCC_A1 and BCC_A2 (crystal structure)Software/version used Reference infoBibliographic infoDOI linkContributor info NameE-mailUser CommentsLinks to other filesAuxiliary Data Files(e.g. *.EXP)Link to POP and/or TDBElementsPhasesReference infoAuthorLinks to other filesUser commentsLink to TDB file or reference
23. Researcher’s Working DataProcessing/Structure/PropertyDataReturn Relevant Property DataFind 3 ternary descriptions, but flag that they are not compatible (can’t be used together)Identify 1 missing ternary description (Cr-Ti-Zr)OntologiesReasonersMachine LearningCollaborativeFilteringSearchPropertyKnowledgePropertyKnowledgePropertyKnowledgePropertyDataQuery: Find thermodynamic description for Ni-Cr-Ti-Zr Intelligent RetrievalIntelligent Property Data RetrievalQuery: Find experimental and calculated data for the Cr-Ti-Zr system so the description can be developedQuery: Find the right experimental and calculated data so one can re-evalute the incompatible descriptions Searching for thermodynamic data forNi-Cr-Ti-Zr (NiMH batteries)
24. Property Knowledge DiscoverySearch for diffusion data in phases with similar structuresFound information for Cu-Al; use to estimate diffusivity in Cu-GaEstimated diffusivity in Cu-GaSearchFind: Estimated Diffusivity in Cu-Ga with Provenance Query: Data for the Cu-Ga phases the Cu-In-Ga-Se systemFor the Cu-In-Ga-Se system, missing diffusion data for the Cu-Ga phases Missing data for Cu-In-Ga-Se (photovoltaics)