Functional materials have native properties and functions, making them ideal for specific applications.
We use our modelling work, particularly the prediction of experimental X-ray or electron spectra, to understand a variety of functional materials.
SiC composites for use in jet engines
SiC/SiC composites are being developed for a variety of applications in the next generation of aerospace engines. They will allow engines to operate more efficiently and reduce environmental impact. Thomas Ginnis is working with other research groups at Oxford and Rolls Royce to understand the how the structure and chemistry of SiC composites changes as a result of degradation from the operating environment.
BeO materials for use in reactors
Spectra obtained inside the electron microscope can be used to identify different structures within a material. In some cases the spectra can be difficult to interpret and comparisons with simulated data can help.
Ted Xinlei Liu has been predicting spectra from beryllium containing compounds, producing a theoretical library of spectra. Collaborating with other groups in Oxford Materials, his spectra will be used to understand the reaction products present in degraded beryllium tiles.
Crystal structure of the ZrO phase at zirconium/zirconium oxide interfaces
ZrO is a suboxide which forms at the interface of zirconium metal and zirconia ZrO2 during the oxidation of the metal. The structure of ZrO was determined using a combination of structure prediction from first principles and simulation of electron microscopy data for comparison with experiment. The oxidation process limits the use of the materials, and knowing the structure of the suboxide will help understand what is happening with the end goal of preventing it. More information can be found in Nicholls et al. Adv. Eng. Mater.,17 (2015) 211.
Counting nitrogen-vacancies in diamond
Nitrogen-vacancies are defects in diamond which have interesting optical properties, making them candidate materials for quantum computing.
Measuring the concentration of Nitrogen-vacancies is particularly difficult. Combining experimental microscopy with first principles calculations allowed the detection and quantification of the defects within nanodiamond. For more information see Chang et al. Nanoscale, 8 (2016) 10548.