Surface physics at the nano-scale via scanning probe microscopy and molecular dynamics simulations

Probe-based scanning microscopes, such as the STM and the AFM, are used to obtain the topographical and electronic structure maps of material surfaces, and to modify their morphologies on nanoscopic scales. They have generated new areas of research in condensed matter physics and materials science. We will review some examples from the fields of experimental nano-mechanics, nano-electronics and nano-magnetism. These now form the basis of the emerging field of Nano-technology. A parallel development has been brought about in the field of Computational Nano-science, using quantum-mechanical techniques and computer-based numerical modelling, such as the Molecular Dynamics (MD) simulation method. We will report on the simulation of nucleation and growth of nano-phase films on supporting substrates. Furthermore, a theoretical modelling of the formation of STM images of metallic clusters on metallic substrates will also be discussed within the non-equilibrium Keldysh Green function method to study the effects of coherent tunnelling through different atomic orbitals in a tip-sample geometry.

Assessing the scalability of multiphysics tools for modeling solidification and melting processes on parallel clusters

A comprehensive solution of solidification/melting processes requires the simultaneous representation of free surface fluid flow, heat transfer, phase change, nonlinear solid mechanics and, possibly, electromagnetics together with their interactions, in what is now known as multiphysics simulation. Such simulations are computationally intensive and the implementation of solution strategies for multiphysics calculations must embed their effective parallelization. For some years, together with our collaborators, we have been involved in the development of numerical software tools for multiphysics modeling on parallel cluster systems. This research has involved a combination of algorithmic procedures, parallel strategies and tools, plus the design of a computational modeling software environment and its deployment in a range of real world applications. One output from this research is the three-dimensional parallel multiphysics code, PHYSICA. In this paper we report on an assessment of its parallel scalability on a range of increasingly complex models drawn from actual industrial problems, on three contemporary parallel cluster systems.