The project will use molecular dynamics simulations of both empirical (e.g. using LAMMPS) and ab initio (e.g. using VASP) models of technologically important materials, such as Al, Al2O3, Ni-based superalloys, etc. to investigate structural and thermodynamic properties of interfaces between such materials that occur during processing. The work will involve identifying appropriate molecular models for such materials, setting up simulations of solid-liquid and solid-solid interfaces with various geometries, and obtaining detailed information about structural and thermodynamics properties of the interfaces.
The project will focus on developing reliable interface characterisation methods in molecular dynamics simulation of model materials. An important challenge is selection of appropriate model potentials (force fields) which characterise atomistic interactions within the material. Several novel force field frameworks have been proposed recently (e.g. ReaxFF, COMB) which need to be tested with respect to their applicability to the study of interfaces. The results will be compared data from X-ray diffraction experiments at Diamond Light Source.