Center for Next Generation of Materials Design: An Energy Frontier Research Center

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CNGMD Incorporating Metastability
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CNGMD's Mission

The Center for Next Generation of Materials Design (CNGMD) was an Energy Frontier Research Center funded by the U.S. Department of Energy Office of Science from 2014-2020. CNGMD’s objective was to dramatically transform the discovery of functional energy materials through multiple-property search, incorporation of metastable materials into predictive design, and the development of theory to guide materials synthesis.

CNGMD's Goals

Goal 1: Design and discover new energy materials
Goal 2: Develop foundational tools
Goal 3: Incorporate metastable materials
Goal 4: Develop theory-guided
Goal 5: Promote materials design to broader community

  • Introducing the Center for Next Generation of Materials Design Video
    Introducing the Center for
    Next Generation of Materials Design
  • The Center for Next Generation of Materials Design
    —an Energy Frontier Research Center—
    Dramatically transforming the predictive discovery and synthesis of
    novel functional energy materials, including metastable structures.
  • CNGMD will dramatically advance Materials Design
    by bridging four critical scientific gaps:
    Multiple-property design • Accuracy and relevance • Metastability • Synthesizability
    Learn More

Latest CNGMD Highlights

Pourbaix diagram with pH on x-axis and radius on y-axis. Eight different-shaped and different-colored regions are shown within the square plot, each labeled with the phase composition.

Non-Equilibrium Crystallization Pathways of Manganese Oxides in Aqueous Solution

Map that shows grid of colors—various shades of blue, green, light red—in square cells within the grid.

A Map of the Inorganic Ternary Metal Nitrides

Discovery of a Metastable Photoactive Semiconductor Zn2SbN3

Plot showing vivid-colored regions—red along left edge, blue along bottom edge, and orange, yellow, and green filling the space in between.

Ternary Nitride Semiconductors in the Rocksalt Crystal Structure

AFM tomography image of domain formation on poling in MAPbI3 crystal.

The Existence and Impact of Persistent Ferroelectric Domains in MAPbI3

Quantitative predictive theory plot shows wurtzite single-phase structure at intermediate composition.

Negative-Pressure Polymorphs via Heterostructural Alloying

Plot of normalized probability versus change in Gibbs energy. Curve builds upward quickly in upper left and drops moderately to lower right. Several colored areas under the curve are shown, with colors keyed to an inset of four curves.

Physical Descriptor for Gibbs Energy of Inorganic Crystalline Solids and Temp-Dependent Materials Chemistry

Plot of reaction time versus q, with sketch to right showing phase fraction from 0 to 100 % for three phases

Understanding Crystallization Pathways in MnO2 Polymorphs

Plot of theoretically predicted stable wurtzite Zn3MoN4.

Materials Design Using Redox-Mediated Stabilization

Plot of relative intensity versus Raman shift, showing a black experimental brookite curve above a blue reference brookite curve, with highest peaks to the left side.

Amorphous Precursors: A Route to Polymorph Synthesis

Line illustration showing star that indicates formation energy of metastable nitrogen-rich nitride within convex hull

Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides

Plot of substrate temperature versus x in (Sn1-xTix)3N4, showing experimentally measured resistivities.

Design of Metastable Tin Titanium Nitride Semiconductor Alloys

Temperature vs composition diagram showing several different-colored regions

Heterostructural Alloying — A Design Tool to Improve Functionality

Three crystal illustrations.

A Framework for Automating Point-Defect Calculations

Plot of PROPhet gap versus GW gap, showing blue linear cloud of points from lower left to upper right, and two ammonia molecules (blue ball connected to three smaller silver balls), one in upper left with arrow pointing to lower end of cloud and one in lower right with arrow pointing to upper end of cloud.

Framework for Coupling Machine Learning and Ab Initio Approaches

Collaborating Institutions

NREL
Brookhaven National Laboratory
School of Mines
Harvard
Berkeley Lab
Oregon State University
SLAC
University of Colorado

About

The Center for Next Generation of Materials Design is dramatically transforming the predictive discovery and synthesis of novel functional energy materials, including metastable structures.

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  • Email: CNGMD Webmaster

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