Research into the nature of materials promises to revolutionize many areas of modern life, from power generation and transmission to transportation to the production of faster, smaller, more versatile computers and storage devices. Materials science is an interdisciplinary field that incorporates chemistry, physics, and engineering both to provide a deeper understanding of existing materials and to allow for the design of new materials with predetermined properties. Computational scientists are using the supercomputers at the Oak Ridge Leadership Computing Facility to study the nature of materials at the smallest possible scale.

Current Active Materials Projects

Materials

Heterogeneous reaction dynamics for energy storage and hydrogen production

Current PI: Boris Kozinsky, Harvard University
Allocation Source:
Allocation Hours: 0

Materials

Exascale Simulation of Correlated Electron-Phonon Coupling in Quantum Materials

Current PI: Zhenglu Li, University of Southern California
Allocation Source:
Allocation Hours: 0

Materials

Nonequilibrium Chemical Order in High-Entropy Alloys

Current PI: Rodrigo Freitas, Massachusetts Institute of Technology
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Allocation Hours: 0

Materials

High Energy Density Physics of Inertial Confinement Fusion Ablator Materials

Current PI: Ivan Oleynik, University of South Florida
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Allocation Hours: 0

Materials

Predictive Simulations of Phase Transitions in Dynamically-Compressed Materials

Current PI: Ivan Oleynik, University of South Florida
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Allocation Hours: 0

Materials

Photophysics of Excitons in Low Dimensional Organic-Inorganic Semiconductors

Current PI: Marina Filip, University of Oxford
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Allocation Hours: 0

Materials

A Multiscale Surrogate Model for Fracture Evolution Using DeepONet

Current PI: George Karniadakis, Brown University
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Allocation Hours: 0

Materials

DFT-FE First-principles Calculations Of Dislocation Core Energetics In Dilute Mg Alloys

Current PI: Vikram Gavini, University of Michigan
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Allocation Hours: 0

Materials

QMC-HAMM: From The Nanoscale To The Mesoscale

Current PI: Lucas Wagner, Oak Ridge National Laboratory (ORNL), University of Illinois at Urbana-Champaign
Allocation Source:
Allocation Hours: 0

Materials

Predictive Simulations of Functional Materials

Current PI: Paul Kent, Oak Ridge National Laboratory (ORNL)
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 600,000

Materials

Understanding Colloidal Crystallization Pathways and Processes

Current PI: Sharon Glotzer, University of Michigan
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 5,000

Materials

Disorder and Statistical Mechanics of Alloys and Functional Materials

Current PI: Markus Eisenbach, Oak Ridge National Laboratory (ORNL)
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 5,000