Atom Probe Tomography (APT) enables access to compositional, morphological and structural information from microstructural features at the atomic scale. This information is especially important on neutron-irradiated material to characterize chemical composition variations around point defect clusters or grain boundaries.
The ever increasing power of digital computers and the maturity of atomistic simulation tools based on first principles calculations and molecular mechanics provide a unique opportunity to design new materials for engineering applications in silico. The main limitation is often found in the need to deal with much larger length scales and longer time scales than those allowed by atomistic simulations and, thus, novel strategies are required.
Simulations in molecular dynamics (MD) often are carried out in an applied pressure, as for instance in case of modelling the dynamics of dislocations in materials. In analysis of results a crucial role is played by the proper understanding of underlying process of pressure penetration itself, since this is a dynamic process occurring at the same time scales as the studied properties of material.
