135 research outputs found
Structural lubricity: Role of dimension and symmetry
When two chemically passivated solids are brought into contact, interfacial
interactions between the solids compete with intrabulk elastic forces. The
relative importance of these interactions, which are length-scale dependent,
will be estimated using scaling arguments. If elastic interactions dominate on
all length scales, solids will move as essentially rigid objects. This would
imply superlow kinetic friction in UHV, provided wear was absent. The results
of the scaling study depend on the symmetry of the surfaces and the
dimensionalities of interface and solids. Some examples are discussed
explicitly such as contacts between disordered three-dimensional solids and
linear bearings realized from multiwall carbon nanotubes.Comment: 7 pages, 1 figur
Quantum creep and quantum creep transitions in 1D sine-Gordan chains
Discrete sine-Gordon (SG) chains are studied with path-integral molecular
dynamics. Chains commensurate with the substrate show the transition from
collective quantum creep to pinning at bead masses slightly larger than those
predicted from the continuous SG model. Within the creep regime, a field-driven
transition from creep to complete depinning is identified. The effects of
disorder in the external potential on the chain's dynamics depend on the
potential's roughness exponent , i.e., quantum and classical fluctuations
affect the current self-correlation functions differently for .Comment: 4 pages, 3 figure
Comparison of two non-primitive methods for path integral simulations: Higher-order corrections vs. an effective propagator approach
Two methods are compared that are used in path integral simulations. Both
methods aim to achieve faster convergence to the quantum limit than the
so-called primitive algorithm (PA). One method, originally proposed by
Takahashi and Imada, is based on a higher-order approximation (HOA) of the
quantum mechanical density operator. The other method is based upon an
effective propagator (EPr). This propagator is constructed such that it
produces correctly one and two-particle imaginary time correlation functions in
the limit of small densities even for finite Trotter numbers P. We discuss the
conceptual differences between both methods and compare the convergence rate of
both approaches. While the HOA method converges faster than the EPr approach,
EPr gives surprisingly good estimates of thermal quantities already for P = 1.
Despite a significant improvement with respect to PA, neither HOA nor EPr
overcomes the need to increase P linearly with inverse temperature. We also
derive the proper estimator for radial distribution functions for HOA based
path integral simulations.Comment: 17 pages, latex, 6 postscript figure
Superlubricity - a new perspective on an established paradigm
Superlubricity is a frictionless tribological state sometimes occurring in
nanoscale material junctions. It is often associated with incommensurate
surface lattice structures appearing at the interface. Here, by using the
recently introduced registry index concept which quantifies the registry
mismatch in layered materials, we prove the existence of a direct relation
between interlayer commensurability and wearless friction in layered materials.
We show that our simple and intuitive model is able to capture, down to fine
details, the experimentally measured frictional behavior of a hexagonal
graphene flake sliding on-top of the surface of graphite. We further predict
that superlubricity is expected to occur in hexagonal boron nitride as well
with tribological characteristics very similar to those observed for the
graphitic system. The success of our method in predicting experimental results
along with its exceptional computational efficiency opens the way for modeling
large-scale material interfaces way beyond the reach of standard simulation
techniques.Comment: 18 pages, 7 figure
Ornstein-Zernike equation and Percus-Yevick theory for molecular crystals
We derive the Ornstein-Zernike equation for molecular crystals of axially
symmetric particles and apply the Percus-Yevick approximation to this system.
The one-particle orientational distribution function has a nontrivial
dependence on the orientation and is needed as an input. Despite some
differences, the Ornstein-Zernike equation for molecular crystals has a similar
structure as for liquids. We solve both equations for hard ellipsoids on a sc
lattice. Compared to molecular liquids, the tensorial orientational correlators
exhibit less structure. However, depending on the lengths a and b of the
rotation axis and the perpendicular axes of the ellipsoids, different behavior
is found. For oblate and prolate ellipsoids with b >= 0.35 (units of the
lattice constant), damped oscillations in distinct directions of direct space
occur for some correlators. They manifest themselves in some correlators in
reciprocal space as a maximum at the Brillouin zone edge, accompanied by maxima
at the zone center for other correlators. The oscillations indicate alternating
orientational fluctuations, while the maxima at the zone center originate from
nematic-like orientational fluctuations. For a <= 2.5 and b <= 0.35, the
oscillations are weaker. For a >= 3.0 and b <= 0.35, no oscillations occur any
longer. For many of the correlators in reciprocal space, an increase of a at
fixed b leads to a divergence at the zone center q = 0, consistent with
nematic-like long range fluctuations, and for some oblate and prolate systems
with b ~< 1.0 a simultaneous tendency to divergence of few other correlators at
the zone edge is observed. Comparison with correlators from MC simulations
shows satisfactory agreement. We also obtain a phase boundary for
order-disorder transitions.Comment: 20 pages, 13 figures, submitted to Phys. Rev.
Portable implementation of a quantum thermal bath for molecular dynamics simulations
Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M.
Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics
simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum
statistics of vibrations in condensed systems at low temperature could be
simulated by running molecular dynamics simulations in the presence of a
colored noise with an appropriate power spectral density. In the present
contribution, we show how this method can be implemented in a flexible manner
and at a low computational cost by synthesizing the corresponding noise 'on the
fly'. The proposed algorithm is tested for a simple harmonic chain as well as
for a more realistic model of aluminium crystal. The energy and Debye-Waller
factor are shown to be in good agreement with those obtained from harmonic
approximations based on the phonon spectrum of the systems. The limitations of
the method associated with anharmonic effects are also briefly discussed. Some
perspectives for disordered materials and heat transfer are considered.Comment: Accepted for publication in Journal of Statistical Physic
Hybrid atomistic-coarse-grained treatment of thin-film lubrication. I
A technique that melds an atomistic description of the interfacial region with a coarse-grained description of the far regions of the solid substrates is presented and applied to a two-dimensional model contact consisting of planar solid substrates separated by a monolayer fluid film. The hybrid method yields results in excellent agreement with the “exact” (i.e., fully atomistic) results. The importance of a proper accounting for the elastic response of the substrates, which is reliably and efficiently accomplished through coarse-graining of the far regions, is demonstrated
Friction Laws for Elastic Nano-Scale Contacts
The effect of surface curvature on the law relating frictional forces F with
normal load L is investigated by molecular dynamics simulations as a function
of surface symmetry, adhesion, and contamination. Curved, non-adhering, dry,
commensurate surfaces show a linear dependency, F proportional to L, similar to
dry flat commensurate or amorphous surfaces and macroscopic surfaces. In
contrast, curved, non-adhering, dry, amorphous surfaces show F proportional to
L^(2/3) similar to friction force microscopes. In our model, adhesive effects
are most adequately described by the Hertz plus offset model, as the
simulations are confined to small contact radii. Curved lubricated or
contaminated surfaces show again different behavior; details depend on how much
of the contaminant gets squeezed out of the contact. Also, it is seen that the
friction force in the lubricated case is mainly due to atoms at the entrance of
the tip.Comment: 7 pages, 5 figures, submitted to Europhys. Let
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