Direct calculation of the crystal-melt interfacial free energies for continuous potentials: Application to the Lennard-Jones system

Extending to continuous potentials a cleaving wall molecular-dynamics simulation method recently developed for the hard-sphere system [Phys.Rev.Lett 85, 4751 (2000)], we calculate the crystal-melt interfacial free energies, $\gamma$, for a Lennard-Jones system as functions of both crystal orientation and temperature. At the triple point, T* = 0.617, the results are consistent with an earlier cleaving potential calculation by Broughton and Gilmer [J. Chem. Phys. {\bf 84}, 5759 (1986)], however, the greater precision of the current calculation allows us to accurately determine the anisotropy of $\gamma$. From our data we find that, at all temperatures studied, $\gamma_{111} < \gamma_{110} < \gamma_{100}$. Comparison is made to the results from our previous hard-sphere calculation and to recent results for Ni by Asta, Hoyt and Karma [Phys. Rev. B, 66 100101(R) (2002)].Comment: 7 pages, 3 figures, 2 table

Preconditioned iterative solution of the 2D Helmholtz equation

Using a finite element method to solve the Helmholtz equation leads to a sparse system of equations which in three dimensions is too large to solve directly. It is also non-Hermitian and highly indefinite and consequently difficult to solve iteratively. The approach taken in this paper is to precondition this linear system with a new preconditioner and then solve it iteratively using a Krylov subspace method. Numerical analysis shows the preconditioner to be effective on a simple 1D test problem, and results are presented showing considerable convergence acceleration for a number of different Krylov methods for more complex problems in 2D, as well as for the more general problem of harmonic disturbances to a non-stagnant steady flow

Molecular dynamics simulation of binary hard-sphere crystal/melt interfaces

We examine, using molecular dynamics simulation, the structure and thermodynamics of the (100) and (111) disordered face-centered cubic (FCC) crystal/melt interfaces for a binary hard-sphere system. This study is an extension of our previous work, [Phys. Rev. E 54, R5905 (1996)], in which preliminary data for the (100) interface were reported. Density and diffusion profiles on both fine- and course-grained scales are calculated and analyzed leading to the conclusion that equilibrium interfacial segregation is minimal in this system.Comment: 7 pages, 7 figures, to appear in Molecular Physic

Preconditioning harmonic unsteady potential flow calculations

This paper considers finite element discretisations of the Helmholtz equation and its generalisation arising from harmonic acoustics perturbations to a non-uniform steady potential flow. A novel elliptic, positive definite preconditioner, with a multigrid implementation, is used to accelerate the iterative convergence of Krylov subspace solvers. Both theory and numerical results show that for a model 1D Helmholtz test problem the preconditioner clusters the discrete system's eigenvalues and lowers its condition number to a level independent of grid resolution. For the 2D Helmholtz equation, grid independent convergence is achieved using a QMR Krylov solver, significantly outperforming the popular SSOR preconditioner. Impressive results are also presented on more complex domains, including an axisymmetric aircraft engine inlet with non-stagnant mean flow and modal boundary conditions

Evaluation of Constant Potential Method in Simulating Electric Double-Layer Capacitors

A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge on each of the electrode atoms, which ignores the electrode response to local charge fluctuations induced by charge fluctuations in the electrolyte. In this work, we evaluate and compare this Fixed Charge Method (FCM) with the more realistic Constant Potential Method (CPM), [Reed, et al., J. Chem. Phys., 126, 084704 (2007)], in which the electrode charges fluctuate in order to maintain constant electric potential in each electrode. For this comparison, we utilize a simplified LiClO$_4$-acetonitrile/graphite EDLC. At low potential difference ($\Delta\Psi\le 2V$), the two methods yield essentially identical results for ion and solvent density profiles; however, significant differences appear at higher $\Delta\Psi$. At $\Delta\Psi\ge 4V$, the CPM ion density profiles show significant enhancement (over FCM) of "partially electrode solvated" Li$^+$ ions very close to the electrode surface. The ability of the CPM electrode to respond to local charge fluctuations in the electrolyte is seen to significantly lower the energy (and barrier) for the approach of Li$^+$ ions to the electrode surface.Comment: Corrected typo

X-ray properties of UV-selected star forming galaxies at z~1 in the Hubble Deep Field North

We present an analysis of the X-ray emission from a large sample of ultraviolet (UV) selected, star forming galaxies with 0.74<z<1.32 in the Hubble Deep Field North (HDF-N) region. By excluding all sources with significant detected X-ray emission in the 2 Ms Chandra observation we are able to examine the properties of galaxies for which the emission in both UV and X-ray is expected to be predominantly due to star formation. Stacking the X-ray flux from 216 galaxies in the soft and hard bands produces significant detections. The derived mean 2-10 keV rest-frame luminosity is 2.97+/-0.26x10^(40) erg/s, corresponding to an X-ray derived star formation rate (SFR) of 6.0+/-0.6 Msolar/yr. Comparing the X-ray value with the mean UV derived SFR, uncorrected for attenuation, we find that the average UV attenuation correction factor is \~3. By binning the galaxy sample according to UV magnitude and colour, correlations between UV and X-ray emission are also examined. We find a strong positive correlation between X-ray emission and rest-frame UV emission. A correlation between the ratio of X-ray-to-UV emission and UV colour is also seen, such that L(X)/L(UV) increases for redder galaxies. Given that X-ray emission offers a view of star formation regions that is relatively unaffected by extinction, results such as these can be used to evaluate the effects of dust on the UV emission from high-z galaxies. For instance we derive a relationship for estimating UV attenuation corrections as a function of colour excess. The observed relation is inconsistent with the Calzetti et al. (2000) reddening law which over predicts the range in UV attenuation corrections by a factor of ~100 for the UV selected z~1 galaxies in this sample (abridged).Comment: 10 pages, 7 figures, accepted for publication in MNRA

Weighted-density approximation for general nonuniform fluid mixtures

In order to construct a general density-functional theory for nonuniform fluid mixtures, we propose an extension to multicomponent systems of the weighted-density approximation (WDA) of Curtin and Ashcroft [Phys. Rev. A 32, 2909 (1985)]. This extension corrects a deficiency in a similar extension proposed earlier by Denton and Ashcroft [Phys. Rev. A 42, 7312 (1990)], in that that functional cannot be applied to the multi-component nonuniform fluid systems with spatially varying composition, such as solid-fluid interfaces. As a test of the accuracy of our new functional, we apply it to the calculation of the freezing phase diagram of a binary hard-sphere fluid, and compare the results to simulation and the Denton-Ashcroft extension.Comment: 4 pages, 4 figures, to appear in Phys. Rev. E as Brief Repor