Computational Materials Science

The Virtual Materials and Mechanics programme is focused on applying advanced computational methods to help solving engineering problems of scientific interest and societal importance, by studying materials behaviour under specialized, controlled conditions and by designing new materials and processing techniques.

Key research themes and staff

1. Mechanics
Elasticity of nanoscale cantilevers, fundamentals of friction, surface patterning by nanoimprinting, plasticity in bulk and thin film materials, contact mechanics, dislocation-grain boundary interactions, hardening and nanostructured bainitic steels, defect behaviour in Fe.

2. Alloy design
Diffusion dynamics, atomic pattern-driven structure design, impurity chemistry and compound formation in Fe

3. Surfaces and interfaces
Nucleation and precipitation, oxidation, polymer/metal interfaces, ionic liquids on metals, phase-change materials, liquid-wall interaction.

4. Energy
Plasma-wall interactions, ultrafast laser melting of silicon, embrittlement of steels for nuclear applications

5. New techniques and equipment
Nudged elastic band optimization, constrained ab initio MD, Force-biased MC, Reverse MC, potential fitting, Reaxff interaction, genetic algorithms, cluster expansion, lattice Kinetic Monte Carlo.