Materials Physics and Carbon Engineering

The group participates in the work to develop, implement, test, and apply van der Waals density functional (vdW-DF) theory calculations. The vdW-DF development and implementation define some of the advanced computation and modelling challenges in the Chalmers eScience Centre.

Amoung the highlights of the group's activities is to work towards developing a predictive modeling of Chemical Vapor Deposition (CVD) growth for alumina. The researchers have investigated the formation and detailed structure of thin alumina films nucleated on TiC at the atomic scale that determines nucleation and growth. Use of a quantum-physical, and parameter-free description provides accurate predictions of the atomic configuration through extensive calculations at Chalmers and at national supercomputing centers. The systematic theory study was performed as a function of the thickness of the (ultra-thin) alumina films and as a function of environmental conditions to identify a set of structural building blocks that characterize the nucleation of alumina on TiC.

Funding presently comes from Vetenskapsrådet (VR), from VINNOVA, from the Chalmers e-Science Centre, and from the Chalmers Area of Advance - Materials Science.