The Materials Genome Initiative
Goal: decrease the cost and time‐to‐market by 50%
http://www.whitehouse.gov/mgi
1. Launch interagency effort
& funding: DOE, DOD, NSF,
NIST
2. Double the speed to
discover, develop, and
manufacture
3. Provide wealth of
information to develop
new products and
processes
Models
Data
Repositories
Code
Models
Data
Enable & Enhance Exchange
Metadata
(repositories, disciplines, industries)
Assess & Improve Quality
(data, models, integration, etc.)
Experiment
Quantum
Nano
Micro
Macro
Simulation
Materials
w/ Targeted Properties
Goal: decrease the cost and time‐to‐market by 50%
Data Informatics and Tools
Designed New
Material
DATA
(Experimental and
Calculated)
Materials
Properties
Prediction Tools
Microstructure
Prediction Tools
Tools: e.g.
CMS
Processing
Modeling Tools
Data
Informatics &
Tools
Material
Performance
Criteria
First
Principles
nist.matdlorg
CALPHAD
nist.matdl.org
Reference
Data
Atomistic Simulations
http://www.ctcms.nist.gov/potentials/
• NIST Materials Data Repository
1. https://materialsdata.nist.gov/
– enhanced file repository
• Data Curation tools (focus on phase-based data –
search for specific data; not just a paper)
2. Guided Data Capture (Phase-equilibria, thermophysical
properties) http://trc.nist.gov/
• Focus curating current literature or about to be published data
3. Materials Data Curation System (XML-based schemas)
• https://github.com/usnistgov/MDCS
• Focus developing curation tool interfaces to integrate directly with
instruments and computational tools.
https://materialsdata.nist.gov/dspace/xmlui/
Customized DSpace repository for materials
 Enables sharing of a variety of data types,
including text, images, and video
 Uses Dublin-Core for basic metadata
Data files
Related Work
Offer licenses with
attribution 3.0
Thermodynamic Research Center
Expansion of ThermoML and the
Guided Data Capture program
Effort focuses on current literature data and that in the process of publication
Applied Chemicals and Materials Division
Start of
process
End
End
1. Experiment Planning
(Article Authors)
2. Article Preparation and
Submission (Article Authors)
Reject
4. Traditional Peer
Review
5. Decision
6a. In-House Data Capture
(Student Associates)
Websites
NIST Literature Report
3. Journals (Editors)
Reject
A
Journal Support
ThermoLit
Approve (not “Accept”)
Guided
Data Capture
6b.
6c.
B
ThermoData
Engine
NIST/TRC
SOURCE Database
NIST Data Report
7a. Revisions
(Authors)
7. Journals (Editors)
End
Reject
8. Final
Decision
After publication
9. ThermoML Archive of
published experimental data
Material Measurement Laboratory
Accept
Publish
C
10. Data Users
Thermodynamics Research Center
End of
process
Thermodynamic Property / Phase Diagram
(A) Reference
(B) Data type
(C) Pure Components
• Purity
• Form
(E) Experiment
• Method
• Calibration
• Environmental condition
(F) Property
• Kind of property
• Boundary/reaction
• Phase name(s)
• Identification method
• Data representation
(G) Data
• Datum/table
• Uncertainty
(D) Sample
• Composition
• Form
• Sample preparation
• Thermal/mechanical history
Phase(s)
• Composition
• Phase ID
• Phase name
• Structure information
• Magnetic state
Crystal Structure Information
• Space group + Wyckoff sequence
• Prototype
• Strukturbericht designation
• Pearson symbol
(D) Sample Description
1
Sample series
Composition
Composition unit
Composition error
2
Form
Size/Dimension
3
Sample preparation
☒ Series ☐ Single
xMg in Table
0.95Al-xMg-(0.05-x)Si
☒ Mass fraction ☐ Mole fraction
not reported
☒ Chunk ☐ Foil ☐ Powder
0.3 g
☒ 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
Materials Data Curation System
(XML-based schemas)
https://github.com/usnistgov/MDCS
•
•
•
•
•
Written in python
Backed by MongoDB
SPARQL Query interface
XML-based Schema
Table input
New features:
• Ability to store templates
• Schema management tools
• REST API interface
• Schema Composer
• Link large data w/ DSpace
XML Schema for
polymer composites
Processing Information
Microstructure Descriptors
Micrograph Images
Microscopic Properties
Microscopic imaging
analysis
Macroscopic Properties
Integrated education
of users
FEA simulation
Physics/
numerical modeling
Optimization
Feedback/improvement/function
extension by users
Brinson Advanced Materials Lab
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 type
Zach Trautt, NIST
Example Use Case
• Metadata for CALPHAD files
– Search for CALPHAD assessments
• Ni-Cr-Ti-Zr system
• Missing data for Cu-In-Ga-Se system
CALPHAD File Repository
• Descriptions of the constitutive binary and ternary systems
are the foundation for any multicomponent CALPHAD
database suitable for commercial materials
• Basic steps in the development of multicomponent
databases:




Survey literature
Compile list of intermediate phases and their crystal structures
Select model descriptions for phases
Critically evaluate available assessments of binary and ternary
systems
 Carry out reassessments if necessary
 Availability of CALPHAD files will accelerate development of
databases for commercial materials
Structure of CALPHAD Database Files
Evaluated Data Files
(e.g., POP, DOP)
Thermodynamic Data
Functional Descriptions
(e.g., TDB)
Thermodynamic
Descriptions
Diffusion Data
Diffusion Mobility
Descriptions
Molar Volume Data
Molar Volume
Descriptions
Elastic Property Data
Elastic Property
Descriptions
Other Data
…
D
a
t
a
b
a
s
e
(s)
Functional Description File
Thermodynamics
• Elements: e.g. A,B
• Phases: e.g. FCC_A1 and BCC_A2
(crystal structure)
• Reference states used
• Software/version used
• Reference info
• Bibliographic info
• DOI link
• Contributor info
• Name
• E-mail
• User Comments
• Links to other files
Note: Thermo-Calc based file extensions used, but
information on file types should also be included
Evaluated Data Files
Thermodynamics (POP)
•
•
•
•
•
•
•
•
•
Link to associated TDB file
Elements: e.g. A,B
Phases: e.g. FCC_A1 and BCC_A2 (crystal structure)
Software/version used (e.g. TC-PARROT, ver S)
Reference info for data
• Bibliographic info
• DOI link
Author info
• Name
• Reference info
• Bibliographic info
• DOI link
Contributor info
• Name
• E-mail
User Comments
Links to other files
Auxiliary Files (e.g. EXP, TCM)
•
•
•
•
•
•
•
Link to POP and/or TDB
Elements
Phases
Reference info
Author
User
Links to other files
Evaluated Data Files (e.g.DOP)
Database files
•
•
•
•
•
Link to associated TDB file
Elements: e.g. A,B
Phases: e.g. FCC_A1 and BCC_A2 (crystal ctructure)
Software/version used (e.g. TC-PARROT, ver S)
Reference info for data
• Bibliographic info, DOI link
Author info
• Name
• Reference info
• Bibliographic info, DOI link
Author info
• Name, e-mail
User Comments
Links to other files
•
Diffusion Mobility
Description
Thermodynamic
Description
•
•
•
•
•
•
•
Elements: e.g. A,B
Phases: e.g. FCC_A1 and
BCC_A2 (crystal structure)
Software/version used
Reference info
• Bibliographic info
• DOI link
Contributor info
• Name
• E-mail
User Comments
Links to other files
Note: Thermo-Calc based file extensions used, but
information on file types should also be included
•
•
•
MACRO/Script Files (e.g. to
run simulations , DCM)
•
•
•
•
•
•
Elements
Phases
Reference
Author
Links to other files (grid data, start values)
User comments
Auxiliary Data Files
(e.g. *.EXP)
•
•
•
•
•
•
•
Link to POP and/or TDB
Elements
Phases
Reference info
Author
Links to other files
User comments
Return Relevant Property Data
Find 3 ternary descriptions, but
flag that they are not compatible
(can’t be used together)
Intelligent Retrieval
Identify 1 missing ternary
description (Cr-Ti-Zr)
Query: Find thermodynamic
description for Ni-Cr-Ti-Zr
Machine
Learning
Collaborative
Filtering
Ontologies
Reasoners
Query: Find experimental and
calculated data for the Cr-TiZr system so the description
can be developed
Query: Find the right
experimental and calculated
data so one can re-evalute
the incompatible descriptions
Property
Property
Property
Data
Property
Knowledge
Knowledge
Knowledge
Researcher’s Working Data
Search
Processing/
Structure/
Property
Data
Searching for thermodynamic data for
Ni-Cr-Ti-Zr (NiMH batteries)
Estimated diffusivity
in Cu-Ga
Found information
for Cu-Al; use to
estimate diffusivity
in Cu-Ga
Search for diffusion
data in phases with
similar structures
Query: Data for
the Cu-Ga
phases the
Cu-In-Ga-Se
system
Search
Find: Estimated
Diffusivity in
Cu-Ga with
Provenance
Missing data for Cu-In-Ga-Se (photovoltaics)
For the Cu-In-Ga-Se
system, missing
diffusion data for the
Cu-Ga phases