782 research outputs found
On the efficient numerical solution of lattice systems with low-order couplings
We apply the Quasi Monte Carlo (QMC) and recursive numerical integration
methods to evaluate the Euclidean, discretized time path-integral for the
quantum mechanical anharmonic oscillator and a topological quantum mechanical
rotor model. For the anharmonic oscillator both methods outperform standard
Markov Chain Monte Carlo methods and show a significantly improved error
scaling. For the quantum mechanical rotor we could, however, not find a
successful way employing QMC. On the other hand, the recursive numerical
integration method works extremely well for this model and shows an at least
exponentially fast error scaling
Absence of non-trivial asymptotic scaling in the Kashchiev model of polynuclear growth
In this brief comment we show that, contrary to previous claims [Bartelt M C
and Evans J W 1993 {\it J.\ Phys.\ A} 2743], the asymptotic
behaviour of the Kashchiev model of polynuclear growth is trivial in all
spatial dimensions, and therefore lies outside the Kardar-Parisi-Zhang
universality class.Comment: 3 pages, 4 postscript figures, uses eps
Test of classical nucleation theory on deeply supercooled high-pressure simulated silica
We test classical nucleation theory (CNT) in the case of simulations of
deeply supercooled, high density liquid silica, as modelled by the BKS
potential. We find that at density ~g/cm, spontaneous nucleation
of crystalline stishovite occurs in conventional molecular dynamics simulations
at temperature T=3000 K, and we evaluate the nucleation rate J directly at this
T via "brute force" sampling of nucleation events. We then use parallel,
constrained Monte Carlo simulations to evaluate , the free energy
to form a crystalline embryo containing n silicon atoms, at T=3000, 3100, 3200
and 3300 K. We find that the prediction of CNT for the n-dependence of fits reasonably well to the data at all T studied, and at 3300 K yields a
chemical potential difference between liquid and stishovite that matches
independent calculation. We find that , the size of the critical nucleus,
is approximately 10 silicon atoms at T=3300 K. At 3000 K, decreases to
approximately 3, and at such small sizes methodological challenges arise in the
evaluation of when using standard techniques; indeed even the
thermodynamic stability of the supercooled liquid comes into question under
these conditions. We therefore present a modified approach that permits an
estimation of at 3000 K. Finally, we directly evaluate at T=3000
K the kinetic prefactors in the CNT expression for J, and find physically
reasonable values; e.g. the diffusion length that Si atoms must travel in order
to move from the liquid to the crystal embryo is approximately 0.2 nm. We are
thereby able to compare the results for J at 3000 K obtained both directly and
based on CNT, and find that they agree within an order of magnitude.Comment: corrected calculation, new figure, accepted in JC
Improving the initial guess for the Newton-Raphson protocol in time-dependent simulations
A general linearisation procedure for the consistent tangent of a
small-strain visco-plastic material model is presented in this note. The
procedure is based on multi-variable linearisation around a so-called
'reference state'. In particular, the linerarisation of the time integration
scheme is found to yield an extra term compared to classical expressions, which
only appears because the material response is time-dependent. It has the effect
of yielding a very accurate initial guess for the Newton-Raphson protocol based
on the ongoing viscous flow. It is shown, using a modern variational FFT-based
solver, that the extra term reduces both the CPU time and the number of
Newton-Raphson iterations by around a factor two.Comment: Journal of Computational Physics, 202
Geometrical Frustration: A Study of 4d Hard Spheres
The smallest maximum kissing-number Voronoi polyhedron of 3d spheres is the
icosahedron and the tetrahedron is the smallest volume that can show up in
Delaunay tessalation. No periodic lattice is consistent with either and hence
these dense packings are geometrically frustrated. Because icosahedra can be
assembled from almost perfect tetrahedra, the terms "icosahedral" and
"polytetrahedral" packing are often used interchangeably, which leaves the true
origin of geometric frustration unclear. Here we report a computational study
of freezing of 4d hard spheres, where the densest Voronoi cluster is compatible
with the symmetry of the densest crystal, while polytetrahedral order is not.
We observe that, under otherwise comparable conditions, crystal nucleation in
4d is less facile than in 3d. This suggest that it is the geometrical
frustration of polytetrahedral structures that inhibits crystallization.Comment: 4 pages, 3 figures; revised interpretatio
Nanosecond spin lifetimes in single- and few-layer graphene-hBN heterostructures at room temperature
We present a new fabrication method of graphene spin-valve devices which
yields enhanced spin and charge transport properties by improving both the
electrode-to-graphene and graphene-to-substrate interface. First, we prepare
Co/MgO spin injection electrodes onto Si/SiO. Thereafter, we
mechanically transfer a graphene-hBN heterostructure onto the prepatterned
electrodes. We show that room temperature spin transport in single-, bi- and
trilayer graphene devices exhibit nanosecond spin lifetimes with spin diffusion
lengths reaching 10m combined with carrier mobilities exceeding 20,000
cm/Vs.Comment: 15 pages, 5 figure
Hard sphere crystallization gets rarer with increasing dimension
We recently found that crystallization of monodisperse hard spheres from the
bulk fluid faces a much higher free energy barrier in four than in three
dimensions at equivalent supersaturation, due to the increased geometrical
frustration between the simplex-based fluid order and the crystal [J.A. van
Meel, D. Frenkel, and P. Charbonneau, Phys. Rev. E 79, 030201(R) (2009)]. Here,
we analyze the microscopic contributions to the fluid-crystal interfacial free
energy to understand how the barrier to crystallization changes with dimension.
We find the barrier to grow with dimension and we identify the role of
polydispersity in preventing crystal formation. The increased fluid stability
allows us to study the jamming behavior in four, five, and six dimensions and
compare our observations with two recent theories [C. Song, P. Wang, and H. A.
Makse, Nature 453, 629 (2008); G. Parisi and F. Zamponi, Rev. Mod. Phys, in
press (2009)].Comment: 15 pages, 5 figure
Static Friction between Elastic Solids due to Random Asperities
Several workers have established that the Larkin domains for two three
dimensional nonmetallic elastic solids in contact with each other at a
disordered interface are enormously large. This implies that there should be
negligible static friction per unit area in the macroscopic solid limit.
The present work argues that the fluctuations in the heights of the random
asperities at the interface that occur in the Greenwood-Williamson model can
account for static friction.Comment: Contains some improvements in the treatment of the subjec
Orientation dependence of heterogeneous nucleation at the Cu–Pb solid-liquid interface
In this work, we examine the effect of surface structure on the heterogeneous nucleation of Pb crystals from the melt at a Cu substrate using molecular-dynamics (MD) simulation. In a previous work [Palafox-Hernandez et al., Acta Mater. 59, 3137 (2011)] studying the Cu/Pb solid-liquid interface with MD simulation, we observed that the structure of the Cu(111) and Cu(100) interfaces was significantly different at 625 K, just above the Pb melting temperature (618 K for the model). The Cu(100) interface exhibited significant surface alloying in the crystal plane in contact with the melt. In contrast, no surface alloying was seen at the Cu(111) interface; however, a prefreezing layer of crystalline Pb, 2-3 atomic planes thick and slightly compressed relative to bulk Pb crystal, was observed to form at the interface. We observe that at the Cu(111) interface the prefreezing layer is no longer present at 750 K, but surface alloying in the Cu(100) interface persists. In a series of undercooling MD simulations, heterogeneous nucleation of fcc Pb is observed at the Cu(111) interface within the simulation time (5 ns) at 592 K—a 26 K undercooling. Nucleation and growth at Cu(111) proceeded layerwise with a nearly planar critical nucleus. Quantitative analysis yielded heterogeneous nucleation barriers that are more than two orders of magnitude smaller than the predicted homogeneous nucleation barriers from classical nucleation theory. Nucleation was considerably more difficult on the Cu(100) surface-alloyed substrate. An undercooling of approximately 170 K was necessary to observe nucleation at this interface within the simulation time. From qualitative observation, the critical nucleus showed a contact angle with the Cu(100) surface of over 90°, indicating poor wetting of the Cu(100) surface by the nucleating phase, which according to classical heterogeneous nucleation theory provides an explanation of the large undercooling necessary to nucleate on the Cu(100) surface, relative to Cu(111), whose surface is more similar to the nucleating phase due to the presence of the prefreezing layer
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