Amorphization and fracture in silicon selenium(2) nanowires: Molecular-dynamics simulations on parallel computer architectures

The primary goal of this dissertation is to investigate the structural and mechanical properties and dynamical fracture in SiSe;Large-scale simulations reported in this thesis are carried out with parallel multiresolution schemes for the long-range Coulomb and the three-body covalent potentials. The multiresolution scheme reduces the computational complexity from O(N;Using an effective interatomic potential containing both 2- and 3-body interactions, MD simulations are performed for SiSe...