Multi-scale, multi-phenomena modelling of metallic systems
At the same time as new alloys are being produced and experimentally analysed, computer simulation has really become an indispensable tool in metallurgy. For traditional metallurgy of standard composition alloys, the effort of researchers is directed towards integrated modelling in order to model, understand, calculate and optimise processing routes as a function of the final desired properties. The newest form of modeling is known as multi-scale modeling, in which many different effects, from the atomistic scale to the process scale, are linked. This type of modeling requires the development of dedicated tools which can encompass nearly ten orders of magnitude.
Modeling metallic systems can take many forms. At the scale of a small population of atoms, ab initio calculations can be used to model the optical or electrical response of metallic systems. At the scale of a few million atoms, molecular dynamics can help in the understanding and calculation of mechanical properties of nanoparticles, the structure and property of diffuse solid-liquid interfaces or the interactions between metallic systems and radiation. Numerical simulation methods such as pseudo-front tracking and phase field methods are used to model the formation of microstructure and defects in multi-component and multiphase systems. At larger scales, granular approaches or cellular automata can be used to model interactions of macrostructures, i.e. at the scale of a large population of grains, while still incorporating grain boundary interaction. Finally, models can be developed using, for example, finite elements or computational fluid dynamics, to simulate entire industrial processes at the macro scale.