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
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
Allocation Source:
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
Predictive Simulations of Phase Transitions in Dynamically-Compressed Materials
Current PI: Ivan Oleynik, University of South Florida
Allocation Source:
Allocation Hours: 0
Materials
Exascale Simulation of Topological Materials Dynamics
Current PI: Prineha Narang, Harvard University
Allocation Source:
Allocation Hours: 0
Materials
Metastability in Driven Dynamical Systems for Next-Gen Microelectronics Applications
Current PI: Panchapakesan Ganesh, Oak Ridge National Laboratory (ORNL)
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
Novel Methods for Complex Excited-State Phenomena in Functional Materials
Current PI: Jack Deslippe, Lawrence Berkeley National Laboratory
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
Large Scale Numerical Simulations of Polymer Nanocomposites
Current PI: Gary Grest, Sandia National Laboratories
Allocation Source: DOE ALCC PROGRAM
Allocation Hours: 2,500
Materials
First Principle Heat Generation Simulations of On-die Interconnects
Current PI: Lin-Wang Wang, Lawrence Berkeley National Laboratory
Allocation Source: OLCF DIRECTOR'S DISCRETIONARY PROGRAM
Allocation Hours: 2,500
Materials
Nucleation and Growth of Colloidal Crystals
Current PI: Joshua Anderson, University of Michigan
Allocation Source: DOE INCITE PROGRAM
Allocation Hours: 500,000
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: 200,000
