First-principles simulation of elastic constants and electronic properties of GaN

The electronic and structural properties and elastic constants of the wurtzite phase of GaN, was investigated by computer simulation at Density Functional Theory level, with B3LYP and B3PW hybrid functional. The electronic properties were investigated through the analysis of the band structures and density of states, and the mechanical properties were studied through the calculus of the elastic constants: C11, C33, C44, C12, and C13. The results show that the maximum of the valence band and the minimum of the conduction band are both located at the Γ point, indicating that GaN is a direct band gap semiconductor. The following constants were obtained for B3LYP and B3PW (in brackets): C11 = 366.9 [372.4], C33 = 390.9 [393.4], C44 = 99.1 [96.9], C12 = 143.6 [155.2], and C13 = 107.6 [121.4].

Influence of nonlinear stiffness on the dynamics of a slender elastic beam under torsional oscillations

This study focuses on analysing the effects of nonlinear torsional stiffness on the dynam-ics of a slender elastic beam under torsional oscillations, which can be subject to helical buckling.The helical buckling of an elastic beam confined in a cylinder is relevant to many applications. Someexamples include oil drilling, medical cateters and even the conformation and functioning of DNAmolecules. A recent study showed that the formation of the helical configuration is a result of onlythe torsional load, confirming that there is a different path to helical buckling which is not related tothe sinusoidal buckling, stressing the importance of the geometrical behaviour of the beam. A lowdimensional model of an elastic beam under torsional oscillations is used to analyse its dynamical be-haviour with different stiffness characteristics, which are present before and after the helical buckling.Hardening and softening characteristics are present, as the effects of torsion and bending are coupled.With the use of numerical algorithms applied to nonlinear dynamics, such as bifurcation diagramsand basins of attraction, it is shown that the nonlinear stiffness can shift the bifurcations and inducechanges in the stability of the desirable and undesirable solutions. Therefore, the proper modellingof these stiffness nonlinearities seems to be important for a better understanding of the dynamicalbehaviour of such beams.