Option 1 Simulations of graphene based coatings
This PhD research will consist in performing DFT and molecular dynamics simulations on new type of graphene-based coatings & composite of potential applications in steel industries, and aeronautics. An external industrial partner will contribute to training and guidance of the student in industry aspects and help in profiling simulations to respond to the current cutting edge technological and high through put industrial product developments.
Option 2 Simulations of amorphous boron nitride based ultrathin films
The PhD research will consist in performing DFT and molecular dynamics simulations on new type of amorphous boron-nitride based coatings of potential applications in composites. The objective is to analyse how the variability of disorder in boron-nitride forms can affect their mechanical properties, as well as thermal stability and efficiency as barrier to metal atoms. This could have applications in electronics.
Option 3 Oxidation effects on graphene-based composites
The PhD research will consist in performing DFT and molecular dynamics simulations on defected graphene-based composites with a particular focus on the variation of properties by changing degree of oxidation and resulting properties of the material for applications.