Computational MaterialsComputational materials science is an approach to predicting the behavior of materials using computational methods to solve realistic models of relevant mechanisms and processes. Computational modeling provides a means of asking "what if" questions that are too difficult or too expensive to address experimentally.
Depending on the material and the application, the models involved may be based on quantum mechanics, classical molecular mechanics or continuum mechanics. Our aim is to provide a basis for designing novel materials and/or to predict the relationship between material structure and performance in applications. In many cases of interest key events take place over a wide range of size and time scales so that the modeling needs to be multi-scale.
We are carrying out computational modeling research on diverse properties of a wide range of materials including metals, ceramics, and ordered and disordered alloys. Current areas of research include aging effects on the performance of light weight and aerospace materials, catalysis and alternate energy generation, properties of disordered systems, the behavior nanostructured materials, and interaction of radiation with materials. A particular emphasis is fostering the close interaction between computational and experimental research.
Atomic level modeling of the structure and properties of materials has become widespread owing to immense advances in fundamental physical understanding of bonding and the enormous increase of computing power.
Currently, modeling and related theoretical studies in this Department encompass: (i) Structure of interfaces, surfaces, dislocations and other crystal defects controlling physical and mechanical properties of transition metals, intermetallic compounds and semiconductors; (ii) Structure and properties of metallic glasses; (iii) Structure and behavior of carbon nanotubes and related structures.
The atomic level modeling is carried out using a variety of methods, ranging from calculations based on the density functional theory, through tight-binding based approaches to empirical potentials. The atomic level calculations are closely linked with high-resolution studies of local structure and composition by x-ray, neutron and electron diffraction, electron microscopy, atom-probe microscopy and scanning tunneling microscopy.
In parallel, modeling on the continuum level links the atomistic studies with mechanical behavior on macroscopic scale as well as with phenomena such as brittle-to-ductile transition or strain relaxation in thin films that involve statistical cooperative behavior of crystal defects.