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A kinetic Monte Carlo approach is applied to studying shape instability of nanowires that results in their breaking up into chains of nanoparticles. Our approach can be used to explore dynamical features of the process that correspond to experimental findings, but that cannot be interpreted by continuum mechanisms reminiscent of the description of the Plateau-Rayleigh instability in liquid jets. For example, we observe long-lived dumbbell-type fragments and other typical non-liquid-jet characteristics of the process, as well as confirm the observed lattice-orientation dependence of the breakup process of single-crystal nanowires. We provide snapshots of the process dynamics, and elaborate on the nanowire-end effects, as well as on the morphology of the resulting nanoparticles.
In this thesis we present a kinetic Monte Carlo model for the description of epitaxial graphene growth. Experimental results suggest a growth mechanism by which clusters of 5 carbon atoms are an intermediate species necessary for nucleation and islan
We use Monte Carlo simulations to study ${rm Ni Fe_2O_4}$ nanoparticles. Finite size and surface effects differentiate them from their bulk counterparts. A continuous version of the Wang-Landau algorithm is used to calculate the joint density of stat
For the first time, we report the formation of pentagonal atomic chains during tensile deformation of ultra thin BCC Fe nanowires. Extensive molecular dynamics simulations have been performed on $<$100$>$/{110} BCC Fe nanowires with different cross s
Accelerated algorithms for simulating the morphological evolution of strained heteroeptiaxy based on a ball and spring lattice model in three dimensions are explained. We derive exact Greens function formalisms for boundary values in the associated l
We present a Monte Carlo study of the finite temperature properties of an extended Hubbard-Peierls model describing one dimensional $pi$-conjugated polymers. The model incorporates electron-phonon and hyperfine interaction and it is solved at the mea