Nano-Science Simulation Group, Centre for Numerical Modelling & Process Analysis, School of Computing & Mathematical Sciences, University of Greenwich, Woolwich Campus, Wellington Street, London SE18 6PF, UK
Nano-science and nano-technology now offer two major pathways in the basic research concerned with the purposeful manipulation and structural modification of materials on atomic and molecular scales, and with the further progress in the `miniaturization programme' aimed at the design and fabrication of components operating on significantly reduced time and length scales. An indispensable tool of nano-science is the computer-based simulation of the structure and properties of materials and systems at nanoscopic scales. The aim of these simulations is not the production of a vast amount of numerical data, but to show tendencies in the dynamics of the systems concerned. We can only achieve this if we are able to observe the geometrical changes suffered by a system during a simulation. This observation, in turn, requires the 3-dimensional visualisation of the simulation's output.
AVS is a state-of-the-art visualisation software, whose `pick and mix` architecture is particulary useful in the visualisation of data coming from an atomistic-scale modelling. The talk will show the relevance of visualisation to the computational nano-science, and will show, as an example, a video of crack propagation in an atomic lattice made from AVS-generated geometries.