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

Dispersoid-based strengthening of plasma-facing materials

Current PI: Aidan Thompson, Sandia National Laboratories
Allocation Source:
Allocation Hours: 0

Materials

Interplay between cell/dendrite and grain length scales as spot melts solidify

Current PI: Stephen DeWitt, Oak Ridge National Laboratory (ORNL)
Allocation Source:
Allocation Hours: 0

Materials

Large scale simulations of light-activated matter

Current PI: Giulia Galli, University of Chicago
Allocation Source:
Allocation Hours: 0

Materials

Design of Novel Titanium Based Alloys for Additive Manufacturing using HPC-Aided Large-Scale Phase Field Simulations

Current PI: Balasubramaniam Radhakrishnan, Oak Ridge National Laboratory (ORNL)
Allocation Source:
Allocation Hours: 0

Materials

Inverse Design Of Multicomponent Oxide Catalysts With Generative Models And DFT

Current PI: Rafael Gomez-Bombarelli, Massachusetts Institute of Technology
Allocation Source:
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

Fermi Surface of Plutonium: Fundamental Insight Into Electronic Correlation

Current PI: Gabriel Kotliar, Rutgers, the State University of New Jersey
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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: 5,000

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