Results of the atomistic scale modelling of (i) Si and diamond based LC, BC & PBC fabricated by different technologies and particles propagation in such crystalline structures. Report on comparison of MD simulations with experimental results

Atomistic computational modelling based on MD simulations molecular structure optimisation and visualisation techniques of Si diamond Si diamondbased LC BC and PBC fabricated via different technologies Computational design of crystals with desired geometry and structure Studying the factorsprocesses responsible for structure imperfections which arise with certain probabilities in the course of fabrication The structures simulated will be annealed optimised and characterisedTheoretical and computational atomisticlevel investigation of the processes atomic deposition crystal growth and relaxation mechanical deformation diffusion and clusterisation of point defects doping and implantation acoustic excitation of crystals etc related to fabrication of desired crystalline structures based on superlattices SG FD II AW propagationExperimental feedback will be analysed to provide a more elaborated modelling Upload data to the NLIGHT database