Simulation of thermal stress and buckling instability in Si/Ge and Ge/Si core/shell nanowires.

The present study employs the method of atomistic simulation to estimate the thermal stress experienced by Si/Ge and Ge/Si, ultrathin, core/shell nanowires with fixed ends. The underlying technique involves the computation of Young's modulus and the linear coefficient of thermal expansion through separate simulations. These two material parameters are combined to obtain the thermal stress on the nanowires. In addition, the thermally induced stress is perceived in the context of buckling instability. The analysis provides a trade-off between the geometrical and operational parameters of the nanostructures. The proposed methodology can be extended to other materials and structures and helps with the prediction of the conditions under which a nanowire-based device might possibly fail due to elastic instability.

Solute effect on basal and prismatic slip systems of Mg.

In an effort to design novel magnesium (Mg) alloys with high ductility, we present a first principles data based on the Density Functional Theory (DFT). The DFT was employed to calculate the generalized stacking fault energy curves, which can be used in the generalized Peierls-Nabarro (PN) model to study the energetics of basal slip and prismatic slip in Mg with and without solutes to calculate continuum scale dislocation core widths, stacking fault widths and Peierls stresses. The generalized stacking fault energy curves for pure Mg agreed well with other DFT calculations. Solute effects on these curves were calculated for nine alloying elements, namely Al, Ca, Ce, Gd, Li, Si, Sn, Zn and Zr, which allowed the strength and ductility to be qualitatively estimated based on the basal dislocation properties. Based on our multiscale methodology, a suggestion has been made to improve Mg formability.

Effect of vacancy defects on generalized stacking fault energy of fcc metals.

Molecular dynamics (MD) and density functional theory (DFT) studies were performed to investigate the influence of vacancy defects on generalized stacking fault (GSF) energy of fcc metals. MEAM and EAM potentials were used for MD simulations, and DFT calculations were performed to test the accuracy of different common parameter sets for MEAM and EAM potentials in predicting GSF with different fractions of vacancy defects. Vacancy defects were placed at the stacking fault plane or at nearby atomic layers. The effect of vacancy defects at the stacking fault plane and the plane directly underneath of it was dominant compared to the effect of vacancies at other adjacent planes. The effects of vacancy fraction, the distance between vacancies, and lateral relaxation of atoms on the GSF curves with vacancy defects were investigated. A very similar variation of normalized SFEs with respect to vacancy fractions were observed for Ni and Cu. MEAM potentials qualitatively captured the effect of vacancies on GSF.