The ability of a simple coarse-grained finite-extensible nonlinear elastic (FENE) Lennard-Jones (LJ) polymer model to be crystallized is investigated by molecular dynamics simulations. The optimal FENE Lennard-Jones parameter combinations (ratio between FENE and LJ equilibrium distances) and the optimal lattice parameters are calculated for five different perfect crystallite structures: simple tetragonal, body-centered tetragonal, body-centered orthorhombic, hexagonal primitive, and hexagonal close packed. It was found that the most energetically favorable structure is the body-centered orthorhombic. Starting with an equilibrated polymer liquid and with the optimal parameters found for the body-centered orthorhombic, an isothermal treatment led to the formation of large lamellar crystallites with a typical chain topology: folded, loop, and tie chains, and with a crystallinity of about 60%-70%, similar to real semicrystalline polymers. This simple coarse-grained Lennard-Jones model provides a qualitative tool to study semicrystalline microstructures for polymers.

The mechanical behavior of h1 0 0i-oriented MgO nanocubes is investigated using in situ transmission electron microscopy (TEM) compression tests at room temperature and molecular dynamics simulations. Experiments show high strength and ductility, in addition to specific deformation mechanisms interpreted by the simulation. The nucleation and the propagation of 1/2h1 1 0i{1 1 0} dislocations are at the onset of the plastic deformation. The different deformation processes as well as the possible formation of a dislocation network during compression are discussed.