23 research outputs found
Contact of Single Asperities with Varying Adhesion: Comparing Continuum Mechanics to Atomistic Simulations
Atomistic simulations are used to test the equations of continuum contact
mechanics in nanometer scale contacts. Nominally spherical tips, made by
bending crystals or cutting crystalline or amorphous solids, are pressed into a
flat, elastic substrate. The normal displacement, contact radius, stress
distribution, friction and lateral stiffness are examined as a function of load
and adhesion. The atomic scale roughness present on any tip made of discrete
atoms is shown to have profound effects on the results. Contact areas, local
stresses, and the work of adhesion change by factors of two to four, and the
friction and lateral stiffness vary by orders of magnitude. The microscopic
factors responsible for these changes are discussed. The results are also used
to test methods for analyzing experimental data with continuum theory to
determine information, such as contact area, that can not be measured directly
in nanometer scale contacts. Even when the data appear to be fit by continuum
theory, extracted quantities can differ substantially from their true values
Premelting of Thin Wires
Recent work has raised considerable interest on the nature of thin metallic
wires. We have investigated the melting behavior of thin cylindrical Pb wires
with the axis along a (110) direction, using molecular dynamics and a
well-tested many-body potential. We find that---in analogy with cluster
melting---the melting temperature of a wire with radius is lower
than that of a bulk solid, , by . Surface melting
effects, with formation of a thin skin of highly diffusive atoms at the wire
surface, is observed. The diffusivity is lower where the wire surface has a
flat, local (111) orientation, and higher at (110) and (100) rounded areas. The
possible relevance to recent results on non-rupturing thin necks between an STM
tip and a warm surface is addressed.Comment: 10 pages, 4 postscript figures are appended, RevTeX, SISSA Ref.
131/94/CM/S
Structure and stability of finite gold nanowires
Finite gold nanowires containing less than 1000 atoms are studied using the
molecular dynamics simulation method and embedded atom potential. Nanowires
with the face-centered cubic structure and the (111) oriented cross-section are
prepared at T=0 K. After annealing and quenching the structure and vibrational
properties of nanowires are studied at room temperature. Several of these
nanowires form multi-walled structures of lasting stability. They consist of
concentrical cylindrical sheets and resemble multi-walled carbon nanotubes.
Vibrations are investigated by diagonalization of the dynamical matrix. It was
found that several percents of vibrational modes are unstable because of
uncompleted restructuring of initial fcc nanowires.Comment: 4 figures in gif forma
Pentagonal nanowires: a first-principles study of atomic and electronic structure
We performed an extensive first-principles study of nanowires in various
pentagonal structures by using pseudopotential plane wave method within the
density functional theory. Our results show that nanowires of different types
of elements, such as alkali, simple, transition and noble metals and inert gas
atoms, have a stable structure made from staggered pentagons with a linear
chain perpendicular to the planes of the pentagons and passing through their
centers. This structure exhibits bond angles close to those in the icosahedral
structure. However, silicon is found to be energetically more favorable in the
eclipsed pentagonal structure. These quasi one dimensional pentagonal nanowires
have higher cohesive energies than many other one dimensional structures and
hence may be realized experimentally. The effect of magnetic state are examined
by spin-polarized calculations. The origin of the stability are discussed by
examining optimized structural parameters, charge density and electronic band
structure, and by using analysis based on the empirical Lennard-Jones type
interaction. Electronic band structure of pentagonal wires of different
elements are discussed and their effects on quantum ballistic conductance are
mentioned. It is found that the pentagonal wire of silicon exhibits metallic
band structure.Comment: 4 figures, accepted for publication in Phys. Rev.
Molecular dynamics study of melting of a bcc metal-vanadium II : thermodynamic melting
We present molecular dynamics simulations of the thermodynamic melting
transition of a bcc metal, vanadium using the Finnis-Sinclair potential. We
studied the structural, transport and energetic properties of slabs made of 27
atomic layers with a free surface. We investigated premelting phenomena at the
low-index surfaces of vanadium; V(111), V(001), and V(011), finding that as the
temperature increases, the V(111) surface disorders first, then the V(100)
surface, while the V(110) surface remains stable up to the melting temperature.
Also, as the temperature increases, the disorder spreads from the surface layer
into the bulk, establishing a thin quasiliquid film in the surface region. We
conclude that the hierarchy of premelting phenomena is inversely proportional
to the surface atomic density, being most pronounced for the V(111) surface
which has the lowest surface density
Surface Structure of Liquid Metals and the Effect of Capillary Waves: X-ray Studies on Liquid Indium
We report x-ray reflectivity (XR) and small angle off-specular diffuse
scattering (DS) measurements from the surface of liquid Indium close to its
melting point of C. From the XR measurements we extract the surface
structure factor convolved with fluctuations in the height of the liquid
surface. We present a model to describe DS that takes into account the surface
structure factor, thermally excited capillary waves and the experimental
resolution. The experimentally determined DS follows this model with no
adjustable parameters, allowing the surface structure factor to be deconvolved
from the thermally excited height fluctuations. The resulting local electron
density profile displays exponentially decaying surface induced layering
similar to that previously reported for Ga and Hg. We compare the details of
the local electron density profiles of liquid In, which is a nearly free
electron metal, and liquid Ga, which is considerably more covalent and shows
directional bonding in the melt. The oscillatory density profiles have
comparable amplitudes in both metals, but surface layering decays over a length
scale of \AA for In and \AA for Ga. Upon controlled
exposure to oxygen, no oxide monolayer is formed on the liquid In surface,
unlike the passivating film formed on liquid Gallium.Comment: 9 pages, 5 figures; submitted to Phys. Rev.
Microscopic interaction between a gold tip and a Pb(110) surface
We have studied the interaction in the contact regime between a pyramidal gold tip and a Pb(110) surface using molecular dynamics simulation. Runs have been done at room temperature and in the surface melting regime of the substrate. We present results on the force acting on the tip as a function of distance, and on the formation of adhesion necks, their nature and their effect on the structural and diffusive properties of the substrate. The adhesion neck between the tip and a melted surface has also a liquid-like nature, explaining recent STM observations