Overview
Recent and current areas of research include:
i) Theory of the properties of point defects, diffusion and interfaces in alumina, pertinant to the growth of protective alumina scales.
ii) Calculation of thermophysical properties of Ultra-High Temperature Ceramics and MAX phases to DFT accuracy
iii) The thermodynamics of hydrogen in metals and its role in embrittlement.
Current research is funded by the EC and EPSRC.
Guest Lectures
The Van Horn Lectures (series of 3 on consecutive days), Case Western University Cleveland, Department of Engineering, 2012
Research Student Supervision
Angioletti-Uberti,S, Efficient atomistic approaches to thermodynamic quantities in solid-liquid equilibria
Cheah,WL, Theory and Simulation of ZrO2/SrTiO3 Multilayer Structures
Davey,TA, Thermodynamic assessments of the (Zr,Hf) carbides and borides revisited and informed by the calculation of defect energies in ZrC
Fernandez,AD, Structures and Processes in a Quantum Rattle
Frensch,K, Ab initio studies of defect concentrations and diffusion in metal oxides
Gandi,AN, Martensitic transformation in TiNi based shape memory alloys – A first principles study
Horton,RM, The Thermodynamics of Charged Defects in Ionic Crystals
Le Page,J, The transfer of energy between electrons and ions in solids
Liverani,C, Quantum Effects in Hydrogen Diffusion
Mottura,A, Analysis of atomic-scale phenomena and the rhenium effect in nickel superalloys
Poulou,A, A theoretical study of the stability of Zr-Al-C and Ti-Al-C MAX phases
Poulou,A, A theoretical study of the stability of Zr-Al-C and Ti-Al-C MAX phases
Race,CP, The modelling of radiation damage in metals using Ehrenfest dynamics
Sarsam,JE, Development and application of atomistic force fields for ionic materials
Yates,T, Effects of electronic temperature on the forces between atoms