Recent advances have made it possible to measure vibrational modes of materials at nanometer resolution within the Scanning Transmission Electron Microscope (STEM) see FS Hage, RJ Nicholls et al., Sci. Adv. 4, eaar7495(2018). This is a spatial resolution many times greater than the conventional tools used to probe vibrational modes, such as IR and Raman spectroscopy. This development opens up new directions in materials characterization. To support this new technique, we have developed theoretical framework based on first-principles, quantum mechanical calculations (RJ Nicholls et al., Phys. Rev. B 99, 094105). This allows a direct interpretation of the experimental measurement.
This project will build on this work – specifically its application to the study of molecular crystals. This is directly relevant to characterisation of pharmaceutical compounds. Through this project, you will gain experience in advanced simulation techniques including molecular dynamics simulation based on machine-learning potentials and density-functional theory. You will also be involved in state-of-the-art electron microscopy experiments and interpretation of experimental data. There is significant scope to select the focus of the project to be more theory development of simulation-based depending on the interests of the applicant.
Any questions concerning the project can be addressed to Prof Rebecca Nicholls (rebecca.nicholls@materials.ox.ac.uk) and Prof Jonathan Yates (jonathan.yates@materials.ox.ac.uk).
General enquiries on how to apply can be made by e mail to graduate.studies@materials.ox.ac.uk. You must complete the standard Oxford University Application for Graduate Studies. Further information and an electronic copy of the application form can be found at https://www.ox.ac.uk/admissions/graduate/applying-to-oxford.
