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
Allocation Source:
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
