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.