Advanced Materials for Industry: 

NIST and the Materials Genome 

Initiative

Laurie E. Locascio

Director, Material Measurement Laboratory
1. Develop a Materials 

Innovation Infrastructure

2. Achieve National goals in 

energy, security, and human 

welfare with advanced 

materials

3. Equip the next generation 

materials workforce

The Materials Genome Initiative

Goal: to decrease the cost and time-to-market by 50%

Materials Genome Initiative for Global Competitiveness
Why a Materials Genome Initiative?

Materials Are Complicated Systems

Modeling is a Challenge

• Advanced materials are complex: multi-component and multi-phase

• Without adequate modeling, informatics and data exchange, the 

development of next generation materials using empirical approaches is 

bogged down by their complexity 

• The Materials Genome Initiative seeks to advance materials design 

capabilities to promote faster, cheaper 

Alloy cooled from 300 C Alloy cooled from 800 C

• Composition and processing 

affect properties

• Phases change as a function of 

processing 

• Microstructures consist of 

mixtures of multiple material 

phases

• Finer microstructure results in 

a much stronger alloy
Implementation

NIST will work with stakeholders in 

industry, academia, and government 

to develop standards, tools and 

techniques for the

• Representation and 

interoperability of materials data, 

whether from simulation or 

experiment

• Interoperability of modeling 

systems on different scales

• Quality assessment of models, 

simulations, and materials data

Provide the Measurement and Standards Infrastructure 

Needed to Realize the MGI

Expected Outcomes

• Improved access to 

data/models/simulations

• Easier assembly of models that 

combine differing length and 

time scales

• Improved model reliability and 

confidence in results

• Reduced barriers to adopting 

state-of-the-art methods and 

techniques

FY12 NIST Budget Initiative: Advanced 

Materials For Industry
• Built upon existing NIST expertise in 

– Materials experimental analysis 

– Materials data

– Software

• Initial pilot projects: 

– Structural metallic alloys of interest to, e.g. 

aerospace (superalloys) and transportation 

(lightweight alloys)

– Advanced composites for application in 

transportation, energy, and electronics

Pilot Projects in Advanced Materials Design
Pilot 1: Structural Metallic Alloys

The pilot will allow us to start answering key questions including 

how to:

• make the physics-based model

• predict phases and phase distribution

• predict properties from the microstructure

• predict how the structure influences the material properties

• store and manage information

atoms

Turbine blade

micrometers millimeters

Processing creates the microstructure and 

microstructure establishes properties of material

Application Areas: aerospace, automotive, structural steels, infrastructure 

meters
Pilot 2: Advanced Polymer Composites

Multi-scale dispersions of a solid phase in a polymer matrix, 

which exhibit strong dependencies between scales

The pilot will allow us to start answering key questions including how to:

• predict bulk properties (e.g. yield strength, electrical, water diffusion)

• predict filler dispersion, orientation, localized mechanical properties

• predict fracture behavior, aging behavior 

• enhance functionality (responsiveness, “smart materials”) 

• incorporate new concepts (nano-, sustainable) 

Application Areas: Lightweight replacements for metals, National security and 

law enforcement (e.g. helmets, body armor), sustainable and bio-based materials

Molecular Species Interface & Dispersion Laminate Structure Components

Courtesy: BASF PRL, 98, 128302 (2007) Courtesy: BASF Revista Materia, 15(2), pp. 176-182, 2010.
Historical Success: Calculation of Phase Diagrams (CALPHAD)

• Sparse Experimental 

Data

• Phase equilibria

• Thermodynamics

• Diffusion

• Physics Based 

Models of Simpler 

Systems

Input

Output

Rich models for choosing 

materials composition 

and designing processing 

routes

Parameter Optimization with 

CALPHAD (Computer Coupling of 

Phase Diagrams and thermochemistry)

• Enables extrapolation of higher 

order systems (multicomponent and 

multiphase) from binary and ternary 

systems

The CALPHAD method has been recently identified by the National Academies as 

“one of the pillars in Integrated Computational Materials Engineering” 

Map of stable phases in 

mixtures at a given 

temperature
MGI will change the way NIST does science and service

Leaps in Material Measurement Science

• MGI’s Structural Models  Powerful new tools for 

interpreting/mining data-rich materials images: 

tomography, hyper-spectral, atomic and chemical 

mapping... 

Next Generation Reference Material and Data Services

• MGI’s Property/Structure Models  Rational (rather 

than Edisonian) screening of discovery space and 

targeting of resource intensive materials characterization 

techniques: neutron, synchrotron, TEM...

• MGI’s Predictive Models  Radically expand scope and depth of NIST 

SRDs: powerful tools for industrial materials selection and design

• MGI’s Structure/Property Models  Accelerate development and 

deployment of niche SRMs for emerging materials technologies: 

improved support of innovation in energy, electronics, infrastructure, 

transportation... 

Ni-Cr Multilayer on Si

Mapped using hyperspectral xray energy dispersive 

spectroscopy
White House Event

The MGI: Catalyzing a National Movement 

• Background: Started as a NIST 

workshop

• Goals: To kickoff the MGI on the 

national level and highlight new 

efforts in this area

• Some Outcomes:

–31 organizations signed on to the 

Orlando Materials Innovation 

Principles

–33 universities pledge to train 

materials workforce of the future

–Multiple companies volunteered 

involvement and resources in areas 

such as data sharing, educational 

partnerships, and consortia

• Goals: 

–Initiate a conversation with leaders in 

materials community

–Scope data/informatics challenges

• Some Outcomes 

–Identification of critical 

data/infrastructure challenges 

–Synthesize crosscutting data 

challenges across length scales

–Develop Web 2.0 resources to enable 

collaborations

–NIST follow on workshops (Fall 2012 –

Uncertainty; Winter 2013- Model 

Interoperability)

NIST Workshop

Building the Materials Innovation 

Infrastructure: Data and Standards

Recent Coordination Events
Conclusions

• Nationally scoped program

• Broad stakeholder buy-in

• NIST mission defines a central role to realizing 

goals of initiative 

• NIST MGI efforts builds off a strong, focused 

set of internal efforts

The hard work has already begun!