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
Predictive Simulations of Functional Materials
Current PI: Paul Kent, Oak Ridge National Laboratory (ORNL)
Allocation Source: INCITE
Allocation Hours: 5,000
Materials
HPC4mfg – High Performance Computing for Phase Predictions for Multi- Component Alloy Systems
Current PI: Andreas Kulovits, Arconic, Inc.
Allocation Source: ALCC
Allocation Hours: 2,350,000
Materials
Nanotribology: Molecular Dynamics Screening of Monolayer Chemistry
Current PI: Peter Cummings, Vanderbilt University
Allocation Source: INCITE
Allocation Hours: 45,000,000
Materials
HPC4mfg – Making Semiconductor Devices Cool Through HPC ab initio Simulation
Current PI: Lin-Wang Wang, Lawrence Berkeley National Laboratory
Allocation Source: ALCC
Allocation Hours: 15,000,000
Materials
Large Scale Numerical Simulations of Polymer Nanocomposites
Current PI: Gary Grest, Sandia National Laboratories
Allocation Source: ALCC
Allocation Hours: 8,000,000
Materials
First principle simulations of on-die interconnects and their heat generations
Current PI: Lin-Wang Wang, Lawrence Berkeley National Laboratory
Allocation Source: INCITE
Allocation Hours: 1,500,000
Materials
Large scale and efficient ultraviolet light emitting diode design with NEMO5
Current PI: Gerhard Klimeck,
Allocation Source: INCITE
Allocation Hours: 5,000
Materials
Nucleation and Growth of Colloidal Crystals
Current PI: Sharon Glotzer, University of Michigan
Allocation Source: INCITE
Allocation Hours: 1,500,000
Materials
First principles investigation of solid state phase transitions
Current PI: Markus Eisenbach, Oak Ridge National Laboratory (ORNL)
Allocation Source: INCITE
Allocation Hours: 5,000
Materials
Petascale simulations of short pulse laser interaction with metals
Current PI: Leonid Zhigilei, University of Virginia
Allocation Source: INCITE
Allocation Hours: 24,900,000
