Large-Scale Molecular Dynamics Simulations of Nanostructured Materials
Abstract: Nanostructured materials have exceptional mechanical properties and a wide variety of applications ranging from manufacturing to aerospace to healthcare. However, the service life of these materials is often limited by the formation of cracks and defects that lead to their eventual failure. Thus, insights into the atomistic mechanisms underlying these processes are valuable inputs to the design of next-generation nanostructured materials.
In this talk, I will discuss large-scale molecular-dynamics simulations on leadership-scale parallel supercomputers such as Mira, combined with data-mining and visualization techniques: (1) self-healing of cracks in alumina composite embedded with SiC/SiO2 nanoparticles, (2) ultralight material design using nickel Kagome lattice, and (3) toughening of MoWSe2 monolayer during crack propagation by novel strain-induced structural phase transformation.
Meeting ID: 860 967 756
Participant Passcode: 6857