Investigation of pyrite surface state by DFT and AFM

The surface states of pyrite(Fe S2) were theoretically investigated using first principle calculation based on the density functional theory(DFT). The results indicate that both the(200) and(311) surfaces of pyrite undergo significant surface atom relaxation after geometry optimization, which results in a considerable distortion of the surface region. In the normal direction, i.e., perpendicular to the surface, S atoms in the first surface layer move outward from the bulk, while Fe atoms move toward the bulk, forming an S-rich surface. The surface relaxation processes are driven by electrostatic interaction, which is evidenced by a relative decrease in the surface energy after surface relaxation. Such a relaxation process is visually interpreted through the qualitative analysis of molecular mechanics. Atomic force microscopy(AFM) analysis reveals that only sulfur atom is visible on the pyrite surface. This result is consistent with the DFT data. Such S-rich surface has important influence on the flotation properties of pyrite.

Nonlinear buckling and postbuckling behavior of cylindrical shear deformable nanoshells subjected to radial compression including surface free energy effects

The objective of the present investigation is to predict the nonlinear buckling and postbuckling characteristics of cylindrical shear deformable nanoshells with and without initial imperfection under hydrostatic pressure load in the presence of surface free energy effects.To this end, Gurtin-Murdoch elasticity theory is implemented into the irst-order shear deformation shell theory to develop a size-dependent shell model which has an excellent capability to take surface free energy effects into account. A linear variation through the shell thickness is assumed for the normal stress component of the bulk to satisfy the equilibrium conditions on the surfaces of nanoshell. On the basis of variational approach and using von Karman-Donnell-type of kinematic nonlinearity, the non-classical governing differential equations are derived. Then a boundary layer theory of shell buckling is employed incorporating the effects of surface free energy in conjunction with nonlinear prebuckling deformations, large delections in the postbuckling domain and initial geometric imperfection. Finally, an eficient solution methodology based on a two-stepped singular perturbation technique is put into use in order to obtain the critical buckling loads and postbuckling equilibrium paths corresponding to various geometric parameters. It is demonstrated that the surface free energy effects cause increases in both the critical buckling pressure and critical end-shortening of a nanoshell made of silicon.