I n a recent paper we reported non-equilibrium molecular dynamics simulations of liquid rubidium using the isokinetic sllod algorithm for the dynamics and the Price potential for the interactions. New and more extensive results are presented which confirm that the results exhibit normal square-root behaviour of the shear viscosity as a function of strain rate at the triple point.

We have computed the elastic constants of nanostructured carbon films as obtained from classical molecular dynamics simulations of a cluster beam deposition process. The calculations show that the elastic constants of the deposited films are related to the average size of the clusters by a power law. This allows us to extrapolate the present theoretical data to the scale of the experimental res...

Recent molecular dynamics simulations of the growth of @Ni0.8Fe0.2 /Au# multilayers have revealed the formation of misfit-strain-reducing dislocation structures very similar to those observed experimentally. Here we report similar simulations showing the formation of edge dislocations near the interfaces of vapor-deposited ~111! @NiFe/CoFe/Cu# multilayers. Unlike misfit dislocations that accomm...

The mechanisms of stress-assisted grain growth are explored using molecular dynamics simulations of nanoindentation in nanocrystalline Ni and Ni-1 at.% P as a function of grain size and deformation temperature. Grain coalescence is primarily confined to the high stress region beneath the simulated indentation zone in nanocrystalline Ni with a grain size of 3 nm. Grain orientation and atomic dis...

The present work investigates the coalescence process of two gold nanoparticles for a host of initial temperatures and starting radii in vacuum with the help of molecular dynamics (MD) simulations. Diverse mechanisms of the first sintering stage, characterized by a growing neck region, were found. The results are compared with a phenomenological macroscopic model based on an energy balance and ...

We develop a statistical physics theory for solid-solid phase transitions in which a metamaterial undergoes longitudinal contraction in response to increase in external tension. Such transitions, which are forbidden in thermodynamic equilibrium, have recently been shown to be possible during the decay of metastable, super-strained states. We present a first-principles model to predict these tra...

A novel method is proposed for controlling and reducing friction in thin-film boundary lubricated junctions, through coupling of small amplitude (of the order of 1 Å) directional mechanical oscillations of the confining boundaries to the molecular degrees of freedom of the sheared interfacial lubricating fluid. Extensive grandcanonical molecular dynamics simulations revealed the nature of dynam...

The temperature and frequency dependence of the flexural mode quality factors (Q) of doubly clamped single wall carbon nanotube resonators are calculated using classical molecular dynamics simulations. The validity of the various methods available in the literature for calculating Q based on the temporal response of the system during ring-down is discussed and the discrepancies associated with ...