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

Modelling Heat Transfer of Carbon Nanotubes

Modelling heat transfer of carbon nanotubes is important for the thermal management of nanotube-based composites and nanoelectronic device. By using a finite element method for three-dimensional anisotropic heat transfer, we have simulated the heat conduction and temperature variations of a single nanotube, a nanotube array and a part of nanotube-based composite surface with heat generation. The thermal conductivity used is obtained from the upscaled value from the molecular simulations or experiments. Simulations show that nanotube arrays have unique cooling characteristics due to its anisotropic thermal conductivity.Comment: 10 pages, 4 figure

Natural Aging and Vacancy Trapping in Al-6xxx

Undesirable natural aging (NA) in Al-6xxx delays subsequent artificial aging (AA) but the size, composition, and evolution of clustering are challenging to measure. Here, atomistic details of early-stage clustering in Al-1\%Mg-0.6\%Si during NA are studied computationally using a chemically-accurate neural-network potential. Feasible growth paths for the preferred $\beta''$ precipitates identify: dominant clusters differing from $\beta''$ motifs; spontaneous vacancy-interstitial formation creating 14-18 solute atom $\beta''$-like motifs; and lower-energy clusters requiring chemical re-arrangement to form $\beta''$ nuclei. Quasi-on-lattice kinetic Monte Carlo simulations reveal that 8-14 solute atom clusters form within 1000 s but that growth slows considerably due to vacancy trapping inside clusters, with trapping energies of 0.3-0.5 eV. These findings rationalize why cluster growth and alloy hardness saturate during NA, confirm the concept of ''vacancy prisons", and suggest why clusters must be dissolved during AA before formation of $\beta''$. This atomistic understanding of NA may enable design of strategies to mitigate negative effects of NA

Bursts in a fiber bundle model with continuous damage

We study the constitutive behaviour, the damage process, and the properties of bursts in the continuous damage fiber bundle model introduced recently. Depending on its two parameters, the model provides various types of constitutive behaviours including also macroscopic plasticity. Analytic results are obtained to characterize the damage process along the plastic plateau under strain controlled loading, furthermore, for stress controlled experiments we develop a simulation technique and explore numerically the distribution of bursts of fiber breaks assuming infinite range of interaction. Simulations revealed that under certain conditions power law distribution of bursts arises with an exponent significantly different from the mean field exponent 5/2. A phase diagram of the model characterizing the possible burst distributions is constructed.Comment: 9 pages, 11 figures, APS style, submitted for publicatio

Forced Chemical Vapor Infiltration of Tubular Geometries: Modeling, Design, and Scale-Up

In advanced indirectly fired coal combustion systems and externally fired combined cycle concepts, ceramic heat exchangers are required to transfer heat from the hot combustion gases to the clean air that drives the gas turbines. For high efficiencies, the temperature of the turbine inlet needs to exceed 1,100 C and preferably be about 1,260 C. The heat exchangers will operate under pressure and experience thermal and mechanical stresses during heating and cooling, and some transients will be severe under upset conditions. Silicon carbide-matrix composites appear promising for such applications because of their high strength at elevated temperature, light weight, thermal and mechanical shock resistance, damage tolerance, and oxidation and corrosion resistance. The development of thick-walled, tubular ceramic composites has involved investigations of different fiber architectures and fixturing to obtain optimal densification and mechanical properties. The current efforts entail modeling of the densification process in order to increase densification uniformity and decrease processing time. In addition, the process is being scaled to produce components with a 10 cm outer diameter

Light particle spectra from 35 MeV/nucleon 12C-induced reactions on 197Au

Energy spectra for p, d, t, 3He, 4He, and 6He from the reaction 12C+197Au at 35 MeV/nucleon are presented. A common intermediate rapidity source is identified using a moving source fit to the spectra that yields cross sections which are compared to analogous data at other bombarding energies and to several different models. The excitation function of the composite to proton ratios is compared with quantum statistical, hydrodynamic, and thermal models

Failure Probabilities and Tough-Brittle Crossover of Heterogeneous Materials with Continuous Disorder

The failure probabilities or the strength distributions of heterogeneous 1D systems with continuous local strength distribution and local load sharing have been studied using a simple, exact, recursive method. The fracture behavior depends on the local bond-strength distribution, the system size, and the applied stress, and crossovers occur as system size or stress changes. In the brittle region, systems with continuous disorders have a failure probability of the modified-Gumbel form, similar to that for systems with percolation disorder. The modified-Gumbel form is of special significance in weak-stress situations. This new recursive method has also been generalized to calculate exactly the failure probabilities under various boundary conditions, thereby illustrating the important effect of surfaces in the fracture process.Comment: 9 pages, revtex, 7 figure

Lattice density-functional theory of surface melting: the effect of a square-gradient correction

I use the method of classical density-functional theory in the weighted-density approximation of Tarazona to investigate the phase diagram and the interface structure of a two-dimensional lattice-gas model with three phases -- vapour, liquid, and triangular solid. While a straightforward mean-field treatment of the interparticle attraction is unable to give a stable liquid phase, the correct phase diagram is obtained when including a suitably chosen square-gradient term in the system grand potential. Taken this theory for granted, I further examine the structure of the solid-vapour interface as the triple point is approached from low temperature. Surprisingly, a novel phase (rather than the liquid) is found to grow at the interface, exhibiting an unusually long modulation along the interface normal. The conventional surface-melting behaviour is recovered only by artificially restricting the symmetries being available to the density field.Comment: 16 pages, 6 figure

Strain hardening in 2D discrete dislocation dynamics simulations: A new '2.5D' algorithm

The two-dimensional discrete dislocation dynamics (2D DD) method, consisting of parallel straight edge dislocations gliding on independent slip systems in a plane strain model of a crystal, is often used to study complicated boundary value problems in crystal plasticity. However, the absence of truly three dimensional mechanisms such as junction formation means that forest hardening cannot be modeled, unless additional so-called '2.5D' constitutive rules are prescribed for short-range dislocation interactions. Here, results from three dimensional dislocation dynamics (3D DD) simulations in an FCC material are used to define new constitutive rules for short-range interactions and junction formation between dislocations on intersecting slip systems in 2D. The mutual strengthening effect of junctions on preexisting obstacles, such as precipitates or grain boundaries, is also accounted for in the model. The new '2.5D' DD model, with no arbitrary adjustable parameters beyond those obtained from lower scale simulation methods, is shown to predict athermal hardening rates, differences in flow behavior for single and multiple slip, and latent hardening ratios. All these phenomena are well-established in the plasticity of crystals and quantitative results predicted by the model are in good agreement with experimental observations. (C) 2016 Elsevier Ltd. All rights reserved