Large-Scale Molecular Dynamics Simulations of Nano-Structured Materials

Event Sponsor: 
Argonne Leadership Computing Facility Seminar
Start Date: 
Feb 14 2018 - 10:30am
Building 240/Room 4301
Argonne National Laboratory
Pankaj Rajak
Speaker(s) Title: 
University of Southern California
Timothy J. Williams

Nanostructured materials have exceptional mechanical properties and have a wide variety of applications ranging from manufacturing, aerospace to healthcare. However, the service life of these materials is often limited due to the formation of cracks and defects that leads to their eventual failure, thus insights into 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 ALCF-Mira, combined with data-mining and visualization techniques: (1) self-healing of cracks in alumina composite embedded with SiC/SiO2 nanoparticles, (2) ultra-light material design using nickel Kagome lattice, and (3) toughing of MoWSe2 monolayer during crack propagation by novel strain-induced structural phase transformation.

Miscellaneous Information: 

BlueJeans Meeting URL: / Meeting ID: 860 967 756 / Participant Passcode: 6857

Please click here to add this event to your calendar [schedule.ics].