arXiv subjects

D. E. Wolf

Publications and source records attributed to D. E. Wolf.

At least 19 recordsLinked to original sources

arXiv2017

Thermal resistance of grain boundaries in silicon nanowires by nonequilibrium molecular dynamics

The thermal boundary resistance (Kapitza resistance) of (001) twist grain boundaries in silicon nanowires depends on the mismatch angle. This dependence is systematically investigated by means of nonequilibrium molecular dynamics simulations. Grain boundary systems with and without coincidence site lattice are compared. The Kapitza resistance increases with twist angle up to 40°. For larger angles, it varies only little around 1.56 $\pm$ 0.05 K m^2/GW, except for a drop by 30% near the 90° Σ 1 grain boundary. Finite size effects due to the fixed outer boundary conditions of the nanowire are negligible for diameters larger than 25 nm.

cond-mat.mes-hall↗

arXiv2012

A three-dimensional self-learning kinetic Monte Carlo model: application to Ag(111)

The reliability of kinetic Monte Carlo (KMC) simulations depends on accurate transition rates. The self-learning KMC method (Trushin et al 2005 Phys. Rev. B 72 115401) combines the accuracy of rates calculated from a realistic potential with the efficiency of a rate catalog, using a pattern recognition scheme. This work expands the original two-dimensional method to three dimensions. The concomitant huge increase in the number of rate calculations on the fly needed can be avoided by setting up an initial database, containing exact activation energies calculated for processes gathered from a simpler KMC model. To provide two representative examples, the model is applied to the diffusion of Ag monolayer islands on Ag(111), and the homoepitaxial growth of Ag on Ag(111) at low temperatures.

cond-mat.mtrl-sci↗

arXiv2010

Conductance of DNA molecules: Effects of decoherence and bonding

The influence of decoherence and bonding on the linear conductance of single double-stranded DNA molecules is examined by fitting a phenomenological statistical model developed recently (EPJB {\bf 68}, 237 (2009)) to experimental results. The DNA molecule itself is described by a tight binding ladder model with parameters obtained from published ab initio calculations (J.Am.Chem.Soc. {\bf 127}, 14894 (2005)). The good agreement with the experiments on sequence and length dependence gives a hint on the nature of conduction in DNA and at the same time provides a crucial test of the model.

cond-mat.soft↗

arXiv2008

Rate Equations and Scaling in Pulsed Laser Deposition

We study a simplified model for pulsed laser deposition [Phys. Rev. Lett. {\bf 87}, 135701 (2001)] by rate equations. We consider a set of equations, where islands are assumed to be point-like, as well as an improved one that takes the size of the islands into account. The first set of equations is solved exactly but its predictive power is restricted to a few pulses. The improved set of equations is integrated numerically, is in excellent agreement with simulations, and fully accounts for the crossover from continuous to pulsed deposition. Moreover, we analyze the scaling of the nucleation density and show numerical results indicating that a previously observed logarithmic scaling does not apply.

cond-mat.stat-mech↗

arXiv2007

Morphologies of three-dimensional shear bands in granular media

We present numerical results on spontaneous symmetry breaking strain localization in axisymmetric triaxial shear tests of granular materials. We simulated shear band formation using three-dimensional Distinct Element Method with spherical particles. We demonstrate that the local shear intensity, the angular velocity of the grains, the coordination number, and the local void ratio are correlated and any of them can be used to identify shear bands, however the latter two are less sensitive. The calculated shear band morphologies are in good agreement with those found experimentally. We show that boundary conditions play an important role. We discuss the formation mechanism of shear bands in the light of our observations and compare the results with experiments. At large strains, with enforced symmetry, we found strain hardening.

cond-mat.soft↗

arXiv2006

Shear Zones in granular materials: Optimization in a self-organized random potential

We introduce a model to describe the wide shear zones observed in modified Couette cell experiments with granular material. The model is a generalization of the recently proposed approach based on a variational principle. The instantaneous shear band is identified with the surface that minimizes the dissipation in a random potential that is biased by the local velocity difference and pressure. The apparent shear zone is the ensemble average of the instantaneous shear bands. The numerical simulation of this model matches excellently with experiments and has measurable predictions.

cond-mat.soft↗

arXiv2006

Computer simulation of three dimensional shearing of granular materials: Formation of shear bands

We used computer simulations to study spontaneous strain localization in granular materials, as a result of symmetry breaking non-homogeneous deformations. Axisymmetric triaxial shear tests were simulated by means of standard three-dimensional Distinct Element Method (DEM) with spherical grains. Carefully prepared dense specimens were compressed between two platens and, in order to mimic the experimental conditions, stress controlled, (initially) axisymmetric boundary conditions were constructed. Strain localization gave rise to visible shear bands, previously found experimentally under similar conditions by several groups, and different morphologies could be reproduced. We examined the stress-strain relation during the process and found good agreement with experiments. Formation mechanism of shear bands is discussed.

cond-mat.soft↗

arXiv2005

Kinetic Monte-Carlo simulations of sintering

We simulate the sintering of particle aggregates due to surface diffusion. As a method we use Kinetic Monte-Carlo simulations in which elasticity can explicitly be taken into account. Therefore it is possible to investigate the shape relaxation of aggregates also under the influence of an external pressure. Without elasticity we investigate the relaxation time and surface evolution of sintering aggregates and compare the simulations with the classical Koch-Friedlander theory. Deviations from the theoretical predictions will be discussed.

cond-mat.stat-mech↗

arXiv2005

Aggregation in Charged Nano Suspensions

In order to control aggregation phenomena in suspensions of nanoparticles, one often charges the particles electrically, e.g. by triboelectric charging. Stabilization of suspensions against aggregation of particles is an important issue, which may be realized by monopolar charging, where particles repel each other. Contrarily, bipolar charging may be used in coating processes, where smaller particles of one material coat larger particles of another material. When the two particle fractions are charged oppositely, aggregation between equally charged particles is hindered whereas aggregation between oppositely charged particles is preferred, thereby improving the coating process. We study various aspects of these two situations by theoretical investigations and computer simulations.

physics.gen-ph↗

arXiv2005

Static Versus Dynamic Friction: The Role of Coherence

A simple model for solid friction is analyzed. It is based on tangential springs representing interlocked asperities of the surfaces in contact. Each spring is given a maximal strain according to a probability distribution. At their maximal strain the springs break irreversibly. Initially all springs are assumed to have zero strain, because at static contact local elastic stresses are expected to relax. Relative tangential motion of the two solids leads to a loss of coherence of the initial state: The springs get out of phase due to differences in their sizes. This mechanism alone is shown to lead to a difference between static and dynamic friction forces already. We find that in this case the ratio of the static and dynamic coefficients decreases with increasing relative width of the probability distribution, and has a lower bound of 1 and an upper bound of 2.

cond-mat.mtrl-sci↗

arXiv2005

Microscopic and macroscopic compaction of cohesive powders

A novel method to investigate the compaction behaviour of cohesive powders is presented. As a sample, a highly porous agglomerate formed by random ballistic deposition (RBD) of micron sized spherical particles is used. A nanomanipulator deforms this small structure under scanning electron microscope observation, allowing for the tracking of individual particle motion. Defined forces are applied and the resulting deformations are measured. The hereby obtained results are compared to results from threedimensional discrete element simulations as well as macroscopic compaction experiments. Relevant simulation parameters are determined by colloidal probe measurements.

cond-mat.soft↗

arXiv2004

Shear band formation in granular media as a variational problem

Strain in sheared dense granular material is often localized in a narrow region called shear band. Recent experiments in a modified Couette cell provided localized shear flow in the bulk away from the confining walls. The non-trivial shape of the shear band was measured as the function of the cell geometry. First we present a geometric argument for narrow shear bands which connects the function of their surface position with the shape in the bulk. Assuming a simple dissipation mechanism we show that the principle of minimum dissipation of energy provides a good description of the shape function. Furthermore, we discuss the possibility and behavior of shear bands which are detached from the free surface and are entirely covered in the bulk.

cond-mat.soft↗

arXiv2004

Piling and avalanches of magnetized particles

We performed computer simulations based on a two-dimensional Distinct Element Method to study granular systems of magnetized spherical particles. We measured the angle of repose and the surface roughness of particle piles, and we studied the effect of magnetization on avalanching. We report linear dependence of both angle of repose and surface roughness on the ratio $f$ of the magnetic dipole interaction and the gravitational force (\emph{interparticle force ratio}). There is a difference in avalanche formation at small and at large interparticle force ratios. The transition is at $f_c \approx 7$. For $f < f_c$ the particles forming the avalanches leave the system in a quasi-continuous granular flow (\emph{granular regime}), while for $f > f_c$ the avalanches are formed by long particle clusters (\emph{correlated regime}). The transition is not sharp. We give plausible estimates for $f_c$ based on stability criteria.

cond-mat.soft↗

arXiv2003

Two-dimensional array of magnetic particles: The role of an interaction cutoff

Based on theoretical results and simulations, in two-dimensional arrangements of a dense dipolar particle system, there are two relevant local dipole arrangements: (1) a ferromagnetic state with dipoles organized in a triangular lattice, and (2) an anti-ferromagnetic state with dipoles organized in a square lattice. In order to accelerate simulation algorithms we search for the possibility of cutting off the interaction potential. Simulations on a dipolar two-line system lead to the observation that the ferromagnetic state is much more sensitive to the interaction cutoff $R$ than the corresponding anti-ferromagnetic state. For $R \gtrsim 8$ (measured in particle diameters) there is no substantial change in the energetical balance of the ferromagnetic and anti-ferromagnetic state and the ferromagnetic state slightly dominates over the anti-ferromagnetic state, while the situation is changed rapidly for lower interaction cutoff values, leading to the disappearance of the ferromagnetic ground state. We studied the effect of bending ferromagnetic and anti-ferromagnetic two-line systems and we observed that the cutoff has a major impact on the energetical balance of the ferromagnetic and anti-ferromagnetic state for $R \lesssim 4$. Based on our results we argue that $R \approx 5$ is a reasonable choice for dipole-dipole interaction cutoff in two-dimensional dipolar hard sphere systems, if one is interested in local ordering.

cond-mat.soft↗

arXiv2003

Macroscopic and Microscopic Investigation on the History Dependence of the Mechanical Behaviour of Powders

As an example for history dependent mechanical behaviour of cohesive powders experiments and computer simulations of uniaxial consolidation are compared. Some samples were precompacted transversally to the consolidation direction and hence had a different history. The experiments were done with two carbonyl iron powders, for which the average particle diameters differed by a factor of ca. 2. Whereas the particle diameter was the only characteristic length in the simulations, the evaluation of the experimental data indicates that at least a second characteristic length must be present.

cond-mat↗

arXiv2003

Can one make a powder forget its history?

It is shown that computer simulations can qualitatively reproduce experiments, where a powder of cohesive, round, hard particles is periodically deformed at constant volume. Two types of initial configurations are considered: Uniaxially precompacted ballistic deposits and biaxially precompacted DLA-clusters. Both initial configurations had the same volume fraction, but due to the different precompaction procedure completely different principal stresses. After a transient which lasts only less than a period, the stresses follow the same periodic function, i.e. the powder forgot its history.

cond-mat↗

arXiv2002

Agglomeration of Charged Nanopowders in Suspensions

The aim of this work is to understand agglomeration of charged powders suspended in nonpolar fluids. The concerted influence of electromagnetic, hydrodynamic and van der Waals forces as well as Brownian motion leads to a complex agglomeration behaviour which depends on several parameters, e.g., the ratios of electric charges, particle sizes, temperature and concentrations of the particles. Both experimental and theoretical considerations are presented.

cond-mat↗

arXiv2002

Collision Rates in Charged Granular Gases

The dissipation rate due to inelastic collisions between equally charged, insulating particles in a granular gas is calculated. It is equal to the known dissipation rate for uncharged granular media multiplied by a Boltzmann-like factor, that originates from Coulomb repulsion. Particle correlations lead to an effective potential that replaces the bare Coulomb potential in the Boltzmann factor. Collisional cooling in a granular gas proceeds with the known t^-2 -law, until the kinetic energy of the grains becomes smaller than the Coulomb barrier. Then the granular temperature approaches a time dependence proportional to 1/ln(t). If the particles have different charges of equal sign, the collision rate can always be lowered by redistributing the charge, until all particles carry the same charge. Finally granular flow through a vertical pipe is briefly discussed. All results are confirmed by computer simulations.

cond-mat.stat-mech↗