Theory and Modelling

Theory is used to develop concepts and computational tools. Today these tools are highly developed, and with high-performing computers even complex materials can be accurately modelled. Chalmers has a strong tradition in materials-theory research in close interaction with experiments and technical developments and with links to established and emerging industries.

Theoretical modelling of materials requires a range of various techniques for different length and time scales. On the basic electronic level description of materials the density functional theory dominates. A long-standing tradition in method development at Chalmers has given a platform for further work and in recent years the density functional theory, often combined with other theoretical methods, has generated key results in high-performance materials, in nano-catalysis and -electronics, and in sustainable energy systems.

On the more macroscopic level Chalmers has a strong activity in multi-scale modelling and simulation of mechanical and physical properties in different materials: metals, foams, soils, powders, polymers, composites, biomaterials. Special emphasis is placed on the heterogeneity, e.g. grains and phases in polycrystalline metals, and on adaptive multi-scale modelling with error control.

Examples of Excellence

The combination of density-functionals, effective algorithms and high-performing computers has created a toolbox for a quantitative theory of materials. By applying these new computational tools, nanosized interfacial structures have been predicted in hard metals in collaboration with Swedish industry. It opens the possibility for interfacial kinetic engineering, to tailor the microstructure for specific applications and with specific materials properties.

Improved density-functionals have been developed to simultaneously account for both dispersive (van der Waals) forces and other types of bonding. Numerical efficient and accurate description of sparse and soft matter called vdW-DF has been developed. The work is based on a Chalmers-Rutgers collaboration and the method is now widely applied. It is internationally recognized and has broadened the applicability of parameter-free density-functionals to new materials classes.

Published: Tue 08 May 2012. Modified: Thu 28 Jan 2016