Salah Eddine Boulfelfel, Georgia Institute of Technology, Atomic-Scale Modeling of Activated Processes in the Solid State

Date: Mon. November 14th, 2016, 12:45 pm-1:45 pm
Location: Rockefeller 221 (Miller Room)

Atomic-Scale Modeling of Activated Processes in The Solid State

Salah Eddine Boulfelfel

School of Chemical and Biomolecular Engineering

Georgia Institute of Technology

In the practice of solid-state chemistry, processes either thermally-activated or induced by external high-pressure are common events. Often, the simplicity of the material’s structure involved in the activated process is in contrasts with the theoretical and experimental difficulties in assessing its mechanism. Large hysteresis effects, nucleation and growth scenarios, and first-order kinetics require dedicated computational approaches in order to correctly unravel the complex nature of activated process at the atomistic level of details. Without overdriving the system or imposing artificial constraints, new advanced methods based on molecular dynamics and Monte Carlo simulations can be used to simulate a wide range of materials with interesting properties such as battery cathode materials (LiFePO₄), porous media (zeolites), semiconductors (group-III nitrides, ZnO), thermolectrics (PbSe), ferroelectrics (BaTiO₃), and ionic conductors (AgI, CaF₂) at experimental conditions of pressure and temperature.