1,391 research outputs found
Power law load dependence of atomic friction
We present a theoretical study of the dynamics of a tip scanning a graphite
surface as a function of the applied load. From the analysis of the lateral
forces, we extract the friction force and the corrugation of the effective
tip-surface interaction potential. We find both the friction force and
potential amplitude to have a power law dependence on applied load with
exponent . We interpret these results as characteristic of sharp
undeformable tips in contrast to the case of macroscopic and elastic
microscopic contacts.Comment: 4 pages, 4 figure
Nonlinear dynamics and surface diffusion of diatomic molecules
The motion of molecules on solid surfaces is of interest for technological
applications, but it is also a theoretical challenge. We study the
deterministic and thermal diffusive dynamics of a dimer moving on a periodic
substrate. The deterministic motion of the dimer displays strongly nonlinear
features and chaotic behavior. The dimer thermal diffusive dynamics deviates
from simple Arrhenius behavior, due to the coupling between vibrational and
translational degrees of freedom. In the low-temperature limit the dimer
diffusion can become orders of magnitude larger than that of a single atom, as
also found experimentally. The relation between chaotic deterministic dynamics
and stochastic thermal diffusion is discussed.Comment: 4 pages, 4 figure
Solvent Driven Formation of Bolaamphiphilic Vesicles
We show that a spontaneous bending of single layer bolaamphiphiles results
from the frustration due to the competition between core-core and tail-solvent
interactions. We find that spherical vesicles are stable under rather general
assumptions on these interactions described within the Flory-Huggins theory. We
consider also the deformation of the vesicles in an external magnetic field
that has been recently experimentally observed.Comment: J. Phys. Chem. B, accepte
Stability of low-friction surface sliding of nanocrystals with rectangular symmetry and application to W on NaF(001)
We investigate the stability of low-friction sliding of nanocrystal with
rectangular atomic arrangement on rectangular lattices, for which analytical
results can be obtained. We find that several incommensurate periodic orbits
exist and are stable against thermal fluctuations and other perturbations. As
incommensurate orientations lead to low corrugation, and therefore low
friction, such incommensurate periodic orbits are interesting for the study of
nanotribology. The analytical results compare very well with simulations of W
nanocrystals on NaF(001). The geometry and high typical corrugation of
substrates with square lattices increase the robustness compared to typical
hexagonal lattices, such as graphite
Minimal graphene thickness for wear protection of diamond
We show by means of molecular dynamics simulations that graphene is an
excellent coating for diamond. The transformation of diamond to amorphous
carbon while sliding under pressure can be prevented by having at least two
graphene layers between the diamond slabs, making this combination of materials
suitable for new coatings and micro- and nanoelectromechanical devices. Grain
boundaries, vacancies and adatoms on the diamond surface do not change this
picture whereas reactive adsorbates between the graphene layers may have
detrimental effects. Our findings can be explained by the properties of layered
materials where the weak interlayer bonding evolves to a strong interlayer
repulsion under pressure
Gap opening in ultrathin Si layers: Role of confined and interface states
We present first principle calculations of ultrathin silicon (111) layers embedded in CaF2, a lattice matched insulator. Our all electron calculation allows a check of the quantum confinement hypothesis for the Si band gap opening as a function of thickness. We find that the gap opening is mostly due to the valence band while the lowest conduction band states shift very modestly due to their pronounced interface character. The latter states are very sensitive to the sample design. We suggest that a quasidirect band gap can be achieved by stacking Si layers of different thickness
Mechanics of thermally fluctuating membranes
Besides having unique electronic properties, graphene is claimed to be the
strongest material in nature. In the press release of the Nobel committee it is
claimed that a hammock made of a squared meter of one-atom thick graphene could
sustain the wight of a 4 kg cat. More practically important are applications of
graphene like scaffolds and sensors which are crucially dependent on the
mechanical strength. Meter-sized graphene is even being considered for the
lightsails in the starshot project to reach the star alpha centaury. The
predicted strength of graphene is based on its very large Young modulus which
is, per atomic layer, much larger than that of steel. This reasoning however
would apply to conventional thin plates but does not take into account the
peculiar properties of graphene as a thermally fluctuating crystalline
membrane. It was shown recently both experimentally and theoretically that
thermal fluctuations lead to a dramatic reduction of the Young modulus and
increase of the bending rigidity for micron-sized graphene samples in
comparison with atomic scale values. This makes the use of the standard
F\"oppl-von Karman elasticity (FvK) theory for thin plates not directly
applicable to graphene and other single atomic layer membranes. This fact is
important because the current interpretation of experimental results is based
on the FvK theory. In particular, we show that the FvK-derived Schwerin
equation, routinely used to derive the Young modulus from indentation
experiments has to be essentially modified for graphene at room temperature and
for micron sized samples. Based on scaling analysis and atomistic simulation we
investigate the mechanics of graphene under transverse load up to breaking. We
determine the limits of applicability of the FvK theory and provide
quantitative estimates for the different regimes.Comment: to appear in npj 2D Materials and Application
Emergent friction in two-dimensional Frenkel-Kontorova models
Simple models for friction are typically one-dimensional, but real interfaces
are two-dimensional. We investigate the effects of the second dimension on
static and dynamic friction by using the Frenkel-Kontorova (FK) model. We study
the two most straightforward extensions of the FK model to two dimensions and
simulate both the static and dynamic properties. We show that the behavior of
the static friction is robust and remains similar in two dimensions for
physically reasonable parameter values. The dynamic friction, however, is
strongly influenced by the second dimension and the accompanying additional
dynamics and parameters introduced into the models. We discuss our results in
terms of the thermal equilibration and phonon dispersion relations of the
lattices, establishing a physically realistic and suitable two-dimensional
extension of the FK model. We find that the presence of additional dissipation
channels can increase the friction and produces significantly different
temperature-dependence when compared to the one-dimensional case. We also
briefly study the anisotropy of the dynamic friction and show highly nontrivial
effects, including that the friction anisotropy can lead to motion in different
directions depending on the value of the initial velocity.Comment: 14 pages, 13 figure
Slow dynamics in a model of the cellulose network
We present numerical simulations of a model of cellulose consisting of long
stiff rods, representing cellulose microfibrils, connected by stretchable
crosslinks, representing xyloglucan molecules, hydrogen bonded to the
microfibrils. Within a broad range of temperature the competing interactions in
the resulting network give rise to a slow glassy dynamics. In particular, the
structural relaxation described by orientational correlation functions shows a
logarithmic time dependence. The glassy dynamics is found to be due to the
frustration introduced by the network of xyloglucan molecules. Weakening of
interactions between rod and xyloglucan molecules results in a more marked
reorientation of cellulose microfibrils, suggesting a possible mechanism to
modify the dynamics of the plant cell wall.Comment: 13 pages, 7 figures, accepted in Polyme
Zero modes in magnetic systems: general theory and an efficient computational scheme
The presence of topological defects in magnetic media often leads to normal
modes with zero frequency (zero modes). Such modes are crucial for long-time
behavior, describing, for example, the motion of a domain wall as a whole.
Conventional numerical methods to calculate the spin-wave spectrum in magnetic
media are either inefficient or they fail for systems with zero modes. We
present a new efficient computational scheme that reduces the magnetic
normal-mode problem to a generalized Hermitian eigenvalue problem also in the
presence of zero modes. We apply our scheme to several examples, including
two-dimensional domain walls and Skyrmions, and show how the effective masses
that determine the dynamics can be calculated directly. These systems highlight
the fundamental distinction between the two types of zero modes that can occur
in spin systems, which we call special and inertial zero modes. Our method is
suitable for both conservative and dissipative systems. For the latter case, we
present a perturbative scheme to take into account damping, which can also be
used to calculate dynamical susceptibilities.Comment: 64 pages, 15 figure
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