Ab initio Molecular Dynamics and Elastic Properties of TiC and TiN Nanoparticles

The results of first-principles simulations of relaxed ground-state structure and vibrational modes are presented for titanium carbide and titanium nitride clusters of nearly stoichiometric composition and compared to frozen phonon and molecular dynamics calculations for crystalline TiC and TiN. The calculations have been done with the S IESTA method, using… (More)