Paper 10.4

Ab initio based modeling of titanium compounds having defect lattices

 

Andersson David

 

Materials Science and Engineering, KTH, SE-100 44 Stockholm, Sweden

 

We have formulated a CEF (compound energy formalism) model with four sublattices to describe the Ti – TiC – TiN – TiO system. The enthalpies of all the end members have been calculated with accurate first principles methods and the site occupancies can then be obtained within the CEF model. This enables us to analyse for example how O dissolves into TiC or how C and N mix in the carbonitride. The next step  is to  try to refine the ab initio based CEF model by assessing experimental results and comparing with existing descriptions.