Phonons Softening in Tip-Stretched Monatomic Nanowires

It has been shown in recent experiments that electronic transport through a gold monatomic nanowire is dissipative above a threshold voltage due to excitation of phonons via the electron-phonon interaction. We address that data by computing, via density functional theory, the zone boundary longitudinal phonon frequency of a perfect monatomic nanowire during its mechanical elongation. The theoretical frequency that we find for an ideally strained nanowire is not compatible with experiment if a uniformly distributed stretch is assumed. With the help of a semi-empirical Au-Au potential, we model the realistic nanowire stretching as exerted by two tips. In this model we see that strain tends to concentrate in the junctions, so that the mean strain of the nanowire is roughly one half of the ideal value. With this reduced strain, the calculated phonon softening is in much better agreement with experiment.Comment: 9 pages,3 figures, Surface Science, in pres

Development of configurational forces during the injection of an elastic rod

When an inextensible elastic rod is 'injected' through a sliding sleeve against a fixed constraint, configurational forces are developed, deeply influencing the mechanical response. This effect, which is a consequence of the change in length of the portion of the rod included between the sliding sleeve and the fixed constraint, is theoretically demonstrated (via integration of the elastica) and experimentally validated on a proof-of-concept structure (displaying an interesting force reversal in the load/deflection diagram), to provide conclusive evidence to mechanical phenomena relevant in several technologies, including guide wire for artery catheterization, or wellbore insertion of a steel pipe.Comment: 10 pages, 4 figures, Extreme Mechanics Letters (2015

Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene

We present density functional perturbation theory for electric field perturbations and ultra-soft pseudopotentials. Applications to benzene and anthracene molecules and surfaces are reported as examples. We point out several issues concerning the evaluation of the polarizability of molecules and slabs with periodic boundary conditions.Comment: 10 pages, 7 figures, to appear in J. Chem. Phy

Experimental investigation of the elastoplastic response of aluminum silicate spray dried powder during cold compaction

Mechanical experiments have been designed and performed to investigate the elasto-plastic behaviour of green bodies formed from an aluminum silicate spray dried powder used for tiles production. Experiments have been executed on samples obtained from cold compaction into a cylindrical mould and include: uniaxial strain, equi-biaxial flexure and high-pressure triaxial compression/extension tests. Two types of powders have been used to realize the green body samples, differing in the values of water content, which have been taken equal to those usually employed in the industrial forming of traditional ceramics. Yielding of the green body during compaction has been characterized in terms of yield surface shape, failure envelope, and evolution of cohesion and void ratio with the forming pressure, confirming the validity of previously proposed constitutive models for dense materials obtained through cold compaction of granulates.Comment: 17 pages; Journal of the European Ceramic Society, 201

Finite element simulation of a gradient elastic half-space subjected to thermal shock on the boundary

The influence of the microstructure on the macroscopical behavior of complex materials is disclosed under thermal shock conditions. The thermal shock response of an elastic half-space subjected to convective heat transfer at its free surface from a fluid undergoing a sudden change of its temperature is investigated within the context of the generalized continuum theory of gradient thermoelasticity. This theory is employed to model effectively the material microstructure. This is a demanding initial boundary value problem which is solved numerically using a higher-order finite element procedure. Simulations have been performed for different values of the microstructural parameters showing that within the gradient material the thermoelastic pulses are found to be dispersive and smoother than those within a classical elastic solid, for which the solution is retrieved as a special case. Energy type stability estimates for the weak solution have been obtained for both the fully and weakly coupled thermoelastic systems. The convergence characteristics of the proposed finite element schemes have been verified by several numerical experiments. In addition to the direct applicative significance of the obtained results, our solution serves as a useful benchmark for modeling more complicated problems within the framework of gradient thermoelasticity