Petascale Simulations of Self-Healing Nanomaterials

PI Name: 
Rajiv Kalia
PI Email:
University of Southern California
Allocation Program: 
Allocation Hours at ALCF: 
180 Million
Research Domain: 
Materials Science

Novel self-healing nanomaterials will play a vital role in the design of components for high-temperature turbines, wind and solar energy technologies, and lighting applications. These materials can significantly enhance the reliability and lifetime of such products while reducing manufacturing and maintenance costs.

For this multiyear INCITE project, researchers from the University of Southern California (USC) are examining self-healing nanomaterial systems capable of sensing and repairing damage in harsh chemical environments and in high-temperature/high-pressure operating conditions. Specifically, they are looking at anticorrosion coatings for metals and ceramic nanocomposites consisting of silicon carbide nanoparticles embedded in alumina and silicon nitride.

To study the materials in great detail, the USC research team is using Mira to carry out petascale quantum molecular dynamics (QMD), reactive molecular dynamics (RMD), and mesoscale reactive dissipative particle dynamics (R-DPD) simulations. In the second year of this INCITE award, they will perform billion-atom RMD simulations to determine the mechanical properties of aluminum sponges using nanoindentation. They will also perform RMD/R-DPD simulations to study the encapsulation and release of anticorrosion agents from silica nanocontainers in SiOx-ZrOx coating.

Ultimately, computational results from this project will be integrated with data from experiments conducted at DOE facilities, such as the Advanced Photon Source at Argonne, the Spallation Neutron Source at Oak Ridge, and the X-ray Laser Source at Stanford, to provide a comprehensive and efficient validation of the simulations. This synergy is key to enabling a fundamental understanding of self-healing processes and to the discovery of new materials for extreme conditions.