NQPI Seminar | Atomistic simulation of disordered materials, Feb. 9

The NQPI Seminar series features Distinguished Professor of Physics David Drabold discussing "Atomistic simulation of disordered materials" on Feb. 9 at 4:10 p.m. in Clippinger 194.

Abstract : After a historical review of the development of computer simulation and especially molecular dynamics as a tool in condensed matter science, I directly simulate the process of graphitization – the conversion of carbonaceous materials into a graphite-like phase from heating. I show that this often produces a new carbon solid -- layered amorphous graphene [1], and extend the calculation with open boundary conditions to unveil the creation of “Bucky Onions” – multishell fullerenes [2] and nanotubes[3]. With a nod to important emerging concepts, I briefly describe a Machine Learning based simulation of an exotic pressure-induced phase transition of amorphous silicon [4] in a 100,000-atom system with density functional accuracy. A remarkable rapid crystallization (into a simple hexagonal phase) occurs near 13 GPa. I show that large, accurate and temporally extended simulations are required to even detect key processes such as the observed crystallization.