We combine atomistic simulation and experiment to study the mechanisms and processes involved in mechanically induced reactions in solids. We have particular interest in the role of phonon dynamics in dictating material mechanical response. Experimentally, our group makes extensive use of large scale international facilities including both synchrotrons and neutron sources.
Theory of Mechanically Driven Reactions and Transformations
Mechanochemistry & Time-Resolved In Situ (TRIS) Analysis
Mechanically Responsive Crystals
Energetic materials (explosives, propellants, and pyrotechnics) release large amounts of energy when initiated by various stimuli such as mechanical impact and friction. Understanding how mechanical stimuli lead to energetic material initiation is an exceptional challenge, and holds the key to designing better and safer materials. We are developing new theoretical approaches to understand the mechanochemistry of energetic materials with the aim of establishing better fundamental insights into their reactivity. We are particularly interested in how material dynamics influence mechanochemical reactivity. Our theoretical developments are complemented closely by experimental studies including material response to extreme pressure and temperature.
Structural / Lattice Dynamics
The structure and chemistry of solid materials is intimately related to their dynamical behaviour. We have therefore strong interests in better understanding this dynamical behaviour of solids, including under extreme conditions of temperature and pressure, in the hopes of better understanding (and ultimately controlling) material reactivity. In this area we have a strong focus on theoretical methods for studying lattice dynamics, and make extensive use of complementary experimental techniques such as inelastic neutron scattering spectroscopy (INS) and X-ray diffraction.