CENTER FOR 

HIERARCHICAL MATERIALS DESIGN

NIST Center of Excellence:

Advanced Materials
Shared Vision

• Realize the full impact of the Materials Genome 

Initiative to accelerate materials discovery and 

development

• Demonstrate the power and potential of bringing 

together data science, computational approaches, 

and state-of-the-art experiments to design materials

• Build broad research and outreach programs in 

partnership with government, industry, and academia
Leadership

Peter Voorhees

Northwestern University

Juan de Pablo

University of Chicago

Greg Olson

Northwestern University

Jim Warren

Materials Genome Initiative

Eric Lin

Materials Science and Engineering

Division

Laurie Locascio

Material Measurement Laboratory
Approach

• Leverage significant strengths and a long history of materials design and 

collaborative research

• Identify thrust areas (use-cases) that:

• focus on particular materials of industrial and scientific importance

• involve industrial collaborators

• transfer the design methodology to industry and other stakeholders

• Develop:

• community standard codes for both hard and soft materials design

• materials databases that are motivated by topics of the use groups

• experimental methods for rapid assessment of materials properties

• Convene workshops and outreach activities on issues that are central to 

the implementation of the Materials Genome Initiative
Program Elements

Use-Case Teams:

• Precipitation-Strengthened Alloys

• In-situ Silicon-Composite Materials

• 2D Heterostructures for Electronics

• Polymer Matrix Composites

• Directed Assembly of Block Copolymers

• Polyelectrolyte Self-Assembly

• Organic Polymer Solar Cells

• Data Mining

Cross-cutting Tools:

• Software: Standard Phase Field Methods

• Software: Coarse Grained Simulations

• Data: CALPHAD Protodata Databases

• Data: Materials Data Facility

• Expt: Resonant Soft X-ray scattering

• Expt: Rapid Assessment of Phase Relations
PRECIPITATION-STRENGTHENED ALLOYS: Co-based

USE-CASE GROUP

 Apply accelerated insertion of materials (AIM) approach for accelerated qualification of 

precipitation-strengthened Co-based bushing/actuator alloy use case

• Refined Co databases to match experiments

• Successfully reduced aging time 

(maintaining strength) using PrecipiCalc 

simulations, targeted experimentation

• Procured new heat of material (300-lb) for 

process optimization, data development for 

AIM calibration

DESIGN GOALS

Databases calibrated with 

experimentation 780°C/2h 780°C/72h 780°C/260h

Experiment

Old database

NIST-Ni

Calibrated strength modeling 

using updated databases

Thermodynamic 

database refined 

with Atom Probe 

Tomography

Kinetic database 

refined with 

literature diffusivity 

data

Next step: AIM simulations (strength) 

and targeted experimentation

New material procured 

(process optimization in 

process)
PRECIPITATION-STRENGTHENED ALLOYS

USE-CASE GROUP

 Characterize phase relations, kinetics, and strengthening behavior in L21 Heusler strengthened 

low-Ni, high-strength “hybrid” (Pd,Ni)(Ti,Zr,Al) and Ni-free (Pd,Fe)(Ti,Al) alloy systems

 Demonstrate transformable hybrid alloy design and improve predictive transformation temperature 

model to allow for design of a superelastic hybrid alloy

• A team of Northwestern undergraduates won 

3rd place in ASM’s Undergraduate Design 

Competition for their hybrid alloy design.

• A transformable low-Ni hybrid prototype was 

designed. 

• The Ni-free alloy exhibited extremely high 

thermal cyclic stability and low hysteresis.

• FEA modeling that utilized an image-based 

mesh to predict minimum fatigue properties 

in the presence of an inclusion stringer. 

DESIGN GOALS
 Materials and processes for sub 10 nm lithography

 Scaling to 5 nm resolution

DESIGN GOALS

Couple to molecular 

simulation

In-film structures revealed

USE-CASE GROUP

DIRECTED SELF-ASSEMBLY OF BLOCK COPOLYMERS

SEM

2D 

Model

• Need to establish manufacturing-relevant 

materials and processes to realize sub 

10 nm resolution, and scaling to 5 nm. 

• Standard metrology cannot be used to 

develop and validate predictive models 

or prototypical systems.

• Objective: develop fully 3D metrology 

tools of DSA structures based on RSoXS

• Experiments are performed on samples 

fabricated by industrial partners

• Results are quantitatively compared with 

those of molecular simulations

Relevant samples from 

industrial partners

300mm Wafer Coupon with back- etched membrane

Variable angle 

transmission 

measurement

Reconstruct 

Qx-Qz map

Resonant Soft X-ray 

Scattering (RSoXS)

Fit to experiment
Governance

• Directors: Leadership, funding allocation, strategy

• Executive Committee: Monthly review, coordination, strategy

• Technical Advisory Board: External review, industry view

• Use-Case Leads: Leadership, foster engagement, outcomes

• Cross-cut Leads: Leadership, coordination, outcomes

• Annual Meeting: High-level review, engagement, TAB

• Staff: Logistics, Support, communication, progress
Significant Engagement

• NIST leveraging investment in MGI, $13.5M per year, and NIST 

leadership in interagency coordination (Locascio, Warren)

• In Chicago, 35 PI’s, 27 Postdoctoral Fellows, 38 Graduate students

• At NIST, 37 staff, 20 Postdocs/Associates, 

• 4 CHiMaD Postdoctoral Fellows, 2 On-site at NIST

• Multiple visits between sites; 1 PI sabbatical at NIST; NIST postdocs in 

Chicago (this week; 3 CHiMaD events)

• Summer undergraduate research program

• Monthly Executive Committee Meetings

• Annual Meeting
Joint Activities

• ASM Action in Education Committee, Materials Genome 

Toolset dissemination to materials UG programs 

• Integration in Northwestern ICME MS program

• Interactions with Fayetteville State University

• Workshops with the community:

• CALPHAD database development 

• Coarse graining in molecular systems

• Materials Design

• US-Japan: Materials Genome Initiative

• Phase field methods Workshops (2)

• Multivalent Interactions in Polyelectrolytes

• A MGI seminar series, jointly hosted by Northwestern 

University, University of Chicago, and Argonne National 

Laboratory
Benefits to NIST

• Close partnership and access to concentration of world-class 

expertise in materials science

• Expansion of NIST expertise and capabilities, e.g. broaden and 

deepen technical depth, data (Globus), APS beamline

• Visible focus on MGI and advanced materials design for 

stakeholders

• Significant critical mass to effect changes in materials design, 

materials data, and advanced manufacturing
Lessons Learned / Challenges

• Extremely exciting, many unexpected new ideas and 

opportunities

• Building strong relationships takes time

• Coordination and communication around a shared vision are 

essential

• Critical mass in multiple areas needed to effect changes in 

materials design, materials data, and advanced manufacturing
Future Plans

• Building upon a strong foundation and start

• Continue integration into national MGI effort

• Focus on building and expanding communities around use cases, 

especially with a focus on industry engagement

• Develop framework for refreshing use-case areas into the future

• Continue focus on materials data and informatics tools
THANK YOU

chimad.northwestern.edu