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Even though there have been several studies in literature of 6H SiC, a proper physics based understanding of the molecular deformation mechanisms of the material under different loading conditions is still lacking. Experimentally, the brittle nature of the material leads to difficulties associated with in-situ determination of molecular deformation mechanisms of the material under an applied load; whereas, the complex material structure along with the bonding environment prevents proper computational identification of different types of inelasticity mechanisms within the material. Molecular dynamics study (on successful verification of the interatomic potential with experimental results) of pristine single crystals of 6H SiC have been used to probe the physics of molecular deformation mechanisms of the material along with its inherent orientational anisotropy. The study elucidates the experimentally observed mechanisms of defect nucleation and evolution through a detailed analysis of radial distribution functions, x-ray diffraction as well as phonon vibrational studies of the single crystal. Studies have been presented at room temperature, initial high temperature and different types of confinement effects of the material (including hydrostatic and different biaxial loading cases). The confinement resulted in an increase in stress and stiffness whereas increase in initial temperature resulted in a decrease compared to uniaxial stress loading conditions at room temperature.

Even though there are numerous experiments and molecular dynamic simulations of Cu under shock loading, there appears to be no literature on the evolution of different types of dislocation mechanisms and their mutual interactions during the process of shock loading, which this article addresses through molecular dynamic simulations using the Mishin EAM potential for Cu. Three different directions , , and that have been considered in this article are subjected to shock compression with piston velocities ranging between 0.3–3 km s−1. The evolution of Hirth locks, Lomer–Cottrell locks, cross-slips, jogs, and dislocation-originated stacking-fault tetrahedra are demonstrated in this article for different direction shock loading of single-crystal Cu.