Atomistic Simulation Centre

Electronic structure methodologies (density functional and tight binding theories) from solid state physics are being applied to the simulation of processes in theoretical physical metallurgy. These include

• fracture of metals
• phase stability and surface structure in metals and ceramics
• properties of defects, especially grain boundaries and their role in structure property relations.

Current and future projects are aimed at

• the simulation and understanding of hydrogen induced fracture in iron and steel
• simulations of grain boundaries in ferroelectric materials
• the surface structure of ceramics

The latter links in to current and planned projects in oxide supported transition metal catalysts and the role of water and electrical overpotential in environmentally assisted cracking.

Atomistic simulation of the superalloy titanium aluminide We have used a quantum mechanical prescription for the calculation of interatomic forces. The image shows a mechanical twin impinging upon a lamellar grain boundary. Under mechanical loading the boundary prevents growth of the twin into the next layer; however the applied stress has caused a twinning dislocation to be nucleated and emitted into the adjoining grain. Ivaylo Katzarov and Anthony Paxton, Physical Review Letters, 104 225502 (2010)

Staff involved