Complex materials and phase transitions
Understanding how disorder, competing interactions, and collective dynamics produce phase behaviour in amorphous, flexible, and responsive materials.
Connecting microscopic models, experiments, and materials behaviour
Thomas C. Nicholas
I develop physical models to understand structurally and dynamically complex materials, connecting electronic structure and atomistic simulation to experimental observables and macroscopic behaviour. My work combines first-principles calculations, machine-learned interatomic potentials, and multiscale modelling with neutron and X-ray scattering and spectroscopy, which I use both to constrain microscopic models and to test their predictions.
research
My research aims to understand how microscopic interactions, structure, and dynamics give rise to the collective behaviour of complex materials. I combine theory and simulation across electronic, atomistic, and mesoscopic scales with experiments that directly probe structure and dynamics, using each to inform and constrain the other.
Microscopic models across scales
Developing electronic-structure, atomistic, machine-learning, and coarse-grained/continuum descriptions that connect microscopic interactions to collective behaviour.
Connecting experiment and simulation
Designing, performing, and interpreting neutron and X-ray scattering and spectroscopy experiments alongside simulation, using experimental observables to constrain microscopic models and theoretical predictions to guide experiment.
selected work
- The structure and topology of an amorphous metal–organic framework
- Geometrically frustrated interactions drive structural complexity in amorphous calcium carbonate
- Understanding the geometric diversity of inorganic and hybrid frameworks through structural coarse-graining