Essays about: "Non-equilibrium ab initio molecular dynamics"

Found 1 essay containing the words Non-equilibrium ab initio molecular dynamics.

1. 1. Titanium vacancy diffusion in TiN via non-equilibrium ab initio molecular dynamics

   University essay from Linköpings universitet/Teoretisk Fysik

   Author : Davide Gambino; [2016]
   Keywords : Titanium nitride; Ti monovacancy migration; Non-equilibrium ab initio molecular dynamics; Color diffusion algorithm; Statistics for stochastic events;

   Abstract : Transition metal nitrides (TMNs) refractory ceramic materials are  widely employed as wear-resistant protective coatings in industrial machining as well as diffusion barriers inhibiting migration of metal impurities from the interconnects to the semiconducting region of electronic devices. TiN is the prototype of this class of materials and the most studied among TMNs. READ MORE