C. E. Campbell
Material Measurement Laboratory, Material Science and Engineering Division
February 9, 2015
Information Systems Group Mary Brady, Alden Dima, Sharief Youssef, Guillaume Sousa-Amaral, Y.-S. Li- Baboud, Benjamin Long, , Philippe Dessauw, Pierre Savonitto
Thermodynamics and Kinetics Group Carrie Campbell, Ursula Kattner, Ben Burton, Chandler Becker, Francesca Tavazza, Zach Trautt , Dan Wheeler, Andrew Reid, Shenyen Li
Thermodynamic Research Group Kenneth Kroenlein, Robert. Chirico, Michel Frenkel, Vladimir Diky, Boris Wilthan, Chirs Munzy
Cell Systems Science Group TN Bhat and John Elliott
Kent State, Laura Bartolo NU, Cate Brinson • Advanced materials often consist of several components (generally, n > 5) and multiple phases. • The material properties are dependent on the microstructure. • The microstructures changes as a function of processing and service conditions.
Processing Structure Property Performance
Material A at Temp 1 Key to material design: • What phases are present • Composition and morphology of the phases present
CALPHAD 3 Material A at Temp. 2 Designed Data Informatics and Tools New Material DATA (Experimental and CALPHAD Materials Calculated) Reference Properties Tools: e.g. Prediction Tools Data CMS
Microstructure Processing Prediction Tools Modeling Tools First Atomistic Data Principles Simulations Informatics & Tools
Material Performance Criteria Ø Collected experimental and computational data are used to fit functions. Ø Functions are used to calculate phase equilibria, including phase diagrams. Combine binaries and Experimental phase Determine Gibbs energy Calculated phase diagram and ternaries to predict multi- functions for each phase: diagram component systems thermochemical data G = f (x,T,P)
Liquid Liquid L T 0 ideal excess Gφ = G + G + G nth Order Binaries Ternaries Quaternaries Systems º True quaternary compounds are rare in metallic systems º Assessment of ternary systems is usually sufficient for the description of a multicomponent system º Same methodology can be applied to the description of other property data A-B-C-D-E-F (ABCDEF.TDB) A-B-C A-B-D A-B-E A-B-E A-B-F A-C-D A-C-E A-C-F A-D-E A-D-F B-C-D B-C-E B-C-F B-D-E B-D-E B-E-F C-D-E C-D-F C-E-F D-E-F A-B A-C A-D A-E A-F B-C B-D B-E B-F C-D C-E C-F D-E D-F E-F A B C D E F For each assessment: Evaluated data file (e.g. POP, DOP) Functional descriptions for phase quantity (e.g. TDB) Ø Emphasis on binary and ternary data to predict multicomponent properties Ø Data can be experimental or computational. 0.12 Cr Melting Temperatures 0.1 Composition Co 0.08 W 0.06 Profiles Ta Al Mass Fraction 0.04 Re Critical Temperatures Ti 0.02 Mo Nb Hf 0 (Phase Changes) -1000 -500 0 500 1000 Heat Capacities Distance (µm) Lattice Parameters Enthalpies of mixing Heat of Formations Crystal structures Phase fractions Tracer Diffusivities and compositions Micrographs/Morphologies Activation energies 3-D Atom probe Tomography A variety of first principles databases exists http://oqmd.org/ Ø Material Property Database Exist • Focus on phase-based properties that are needed to describe the composition, temperature, and pressure functions of a phase. • Unary, binary and ternary data are primary focus. • Multicomponent data are needed for validation Industry user just wants to the know the diffusion coefficient at D = 2.16e-15 m2/s given temperature for a given material. D= D0 exp (-Q/RT) Calphad user who wants to Diffusion Coefficients Diffusion Couple complete a new assessment Composition Profiles Advanced Infrastructure expert wants to Materials Data Composition Profiles understand the Raw Data (i.e Intensity vs diffusion Distance) mechanism CHiMaD DSpace ASM International: Structural Data Demonstration Project Knowledge DOE/EERE Kinetics of Representation Cast Mg Alloys (XML based) Semantic Workflow Media Wiki NLP Meta data Journals collaboration Tools standards • IMMI • Others under discussion Uncertainty Analysis Bench marking activities (DFT) Data Analytics Data Mining Tools Customized DSpace repository for materials Ø Enables sharing of a variety of data types, including text, images, and video Data files Related Work Offer licenses with attribution 3.0 Melt-spun Co-8.25Al-10W (at.%) 900 °C 168 h 1000 h • Composition • Phases 10 µm • Crystal Structure • Processing Path 2000 h 4000 h Phases present : γ (FCC) , γ’ (FCC_L12), D019, B2 • Material Identification – UNS (Unified Numbering System for Metals and Alloys, ASTM/SAE) • Alloy designation system widely accepted in North America • Does not include information on processing – Develop a InChI type identifier for materials – InChI format • a set of predicable series of ASCII characters • format uses a layer structure to define specific levels of details Prototype InMatI Example: InMatI=Alloy_Name/Alloy_Composition/Processing/Heat_Treatment/ other_conditions. Example: IN718 solution treated at 1273 K for 1 h and air cooled InMatI=IN718/ Ni-0.005Al-0.0004C-0.19Cr-0.185Fe-0.03Mo-0.051Nb-0.002Si-0.047Ti/ Wrought/ST-1273K-1h-AC Constructing an identifier using the concept of the InChI • Could contain records for formula, a general tag for the aggregate state, SOL, LIQ or GAS, • Tags: prototype (PT), Pearson symbol (PS), Structurbericht designation (SD), space group (SG, using the number), Wyckoff sequence (WS), site occupation (SO) of the Wyckoff positions pure fcc Fe Fe/SOL/PT:Cu/PS:cF4/SD:A1/SG:225/WS:a/SO:a:Fe1 interstitial solution of FeN0.0897/SOL /PT:FeNx /PS:cF4/SD:A1/SG:225/WS:ab/ N in fcc Fe SO:a:Fe1:b:N0.0897 off-stoichiometric TiC0.957/SOL/PT:NaCl/PS:cF8/SD:B1/SG:225/WS:ab/ site b, in contrast to the previous compound TiC SO:a:Ti1:b:C0.947 examples, is almost filled prototype NiAs NiAs/SOL/PT:NiAs/PS:hP4/SD:B81/SG:194/WS:ac/ SO:a:Ni1:c:As1 prototype Ni2In Ni2In/SOL/PT:Ni2In/PS:hP6/SD:B82/SG:194/WS:acd/ additional site (d) is filled SO:a:Ni1:c:In1:d:Ni1 compared to NiAs phase with partially Au0.62Pd0.74Sn/SOL/PT:NiAs/PS:hP4/SD:B81/SG:194/ filled sites WS:acd/SO:a:Au0.62,Pd0.38:c:Sn:d:Pd0.36 regular liquid AgAu/LIQ/LT:regular/SP:Ag,Au type of liquid (LT) short range ordered MnO/LIQ/LT:ionic/SP:Mn+2,Mn+3:O-2,Va-q liquid As gas As:/GAS/SP:As,As2, As4 special species (SP) U. Kattner Semantic Semi-Automated Search Curation System Metadata Data Reasoning A’ A Literature B’ B X Relevant Property Reference Data Curation C’ C Analysis Data Databases & Curated Data Selection Data Repository Computation Workflow System Experiment Generate Applied Chemicals and Materials Division 1. Experiment Planning (Article Authors) Journal Support ThermoLit Start of Websites 2. Article Preparation and A process Submission (Article Authors) NIST Literature Report Reject 4. Traditional Peer 3. Journals (Editors) End Review Reject End . Decision 5 Approve (not “Accept”) 6a. In-House Data Capture (Student Associates) 6b. Guided 6c. ThermoData Data Capture Engine B NIST/TRC NIST Data Report SOURCE Database 7a. Revisions 7. Journals (Editors) (Authors) Reject 8. Final End Decision Accept Publish After publication 9. ThermoML Archive of C 10. Data Users End of published experimental data process Material Measurement Laboratory Thermodynamics Research Center Thermodynamic Property / Phase Diagram (A) Reference (B) Data type (C) Pure Components • Purity • Form (D) Sample • Composition • Form • Sample preparation (E) Experiment • Thermal/mechanical history • Method • Calibration • Environmental condition (F) Property Phase(s) Crystal Structure Information • Kind of property • Composition • Space group + Wyckoff sequence • Boundary/reaction • Phase ID • Prototype • Phase name(s) • Phase name • Strukturbericht designation • Identification method • Structure information • Pearson symbol • Data representation • Magnetic state (G) Data • Datum/table • Uncertainty (F) Property Phases 1 Measured Property Temperature 1 Composition Table Unit K xMg 2 Phase Name Liquid 1 Reac on L | L + Mg2Si 3 Phase ID (assigned) 2 Phases (TRC list) Liquid, Mg2Si 3 Iden fica on Method □ v Author 4 Space group/Wyckoff liquid □ X-ray sequence or amorphous/liquid/gas □ OM □ TEM 5 Magnetic state □ SEM Phases 4 Data representa on Graph 1 Composition x_Si=0.333 2 Phase Name Mg2Si 3 Phase ID (assigned) 4 Space group/Wyckoff Fm-3m:ca Crystal Structure Information sequence or amorphous/liquid/gas 1 Space group/Wyckoff sequence Fm-3m:ca 5 Magnetic state 2 Prototype CaF2 3 Strukturbericht designation C1 4 Pearson symbol cF12 (D) Sample Description 1 Sample series ☒ Series ☐ Single Composition 0.95Al-xMg-(0.05-x)Si xMg in Table Composition unit ☒ Mass fraction ☐ Mole fraction Composition error not reported 2 Form ☒ Chunk ☐ Foil ☐ Powder Size/Dimension 0.3 g 3 Sample preparation ☒ Casting ☐ Sintering ☐ Mechanical Alloying ☐ Rapid cooling 4 Mechanical history ☐ Rolling ☐ Extrusion ☐ Milling ☒ Forming 5 Thermal history ☒ Annealing 6 Sample analysis ☐ EPMA ☐ EDS ☐ WDS ☐ AES ☐ XRF ☐ Chemical Casting 1. Melted in high frequency furnace under argon gas 2. Casted into 8 mm diameter 100 mm length copper mold Forming 1. Hammered to 6.5 mm diameter Annealing Container not reported Atmosphere not reported Temperature, Time 550 °C, 5 days Quench not reported Export data in ThermoML format Semantic Semi-Automated Search Curation System Metadata Data Reasoning A’ A Literature B’ B X Relevant Property Reference Data Curation C’ C Analysis Data Databases & Curated Data Selection Data Repository Computation Workflow System Experiment Generate Other Data/ Users Data to Share User defined tools Curated Data Interface with (Data to share) workflow tools Curation of Raw Data Send Data via AIP https://github.com/usnistgov/MDCS New features: • Written in python • Ability to store templates • Backed by MongoDB • Schema management tools • SPARQL Query interface • REST API interface • XML-based Schema • Schema Composer • Table input • Link large data w/ DSpace Ø XML: elemental syntax for content structure within documents • ThermoML – Thermochemical / Thermophysical Markup Language • CML – Chemical Markup Language • UnitsML – Units Markup Language • CIF – Crystallographic Informa on File • MatML – Materials Markup Language • MathML - Mathema cal Markup Language Ø XML Based- Schemas : provides the structure and content of elements contained within XML documents. Ø RDF: a simple language for expressing data models • User develops needed template from smaller schema Material Processing • Heat Treatment Sample Measurement • Metals • Casting Preparation Method • Al Alloys • Thermomechanical • Polishing • EPMA/EDS • Fe Alloys processing • Etching • EMSD • Ni Alloys • Sintering • …. • Rapid Cooling • Electro-polishing • DSC/DTA • Polymers • … • ….. • Dilatometer Property Data Analysis • Phase transition temperature • Data Smoothing • Diffusion Coefficient • ….. • Thermal expansion • ….. Processing Information XML Schema for polymer composites Microstructure Descriptors Micrograph Images Microscopic Properties Microscopic imaging analysis Physics/ Macroscopic Properties numerical modeling Integrated education Optimization of users FEA simulation Feedback/improvement/function extension by users Brinson Advanced Materials Lab (pre alpha version) Coming soon: Derived composition (XPS) More effort: Learn from IVOA Spectral Data Model and revise diffraction pattern type Zach Trautt, NIST Materials Data Registry ASM Computational Materials Data Network OQMD Materials Project Dspace Repositories TRC Interatomic Others …. Potentials Materials Data Repositories https://materialsdata.nist.gov/ http://www.ctcms.nist.gov/potentials/ NIST Diffusion and CALPHAD Data Informatics Workshop: May 14-15, 2015 http://www.nist.gov/mml/msed/thermodynamics_kinetics/Diffusion- Workshop-Group.cfm NIST/MGI www.nist.gov/mgi