Molecular/Cluster Statistical Thermodynamics Methods To Simulate Quasi-Static Deformations At Finite Temperature

The rapid evolution of nanotechnology appeals for the understanding of global response of nanoscale systems based on atomic interactions, hence necessitates novel, sophisticated, and physically based approaches to bridge the gaps between various length and time scales. In this paper, we propose a group of statistical thermodynamics methods for the simulations of nanoscale systems under quasi-static loading at finite temperature, that is, molecular statistical thermodynamics (MST) method, cluster statistical thermodynamics (CST) method, and the hybrid molecular/cluster statistical thermodynamics (HMCST) method. These methods, by treating atoms as oscillators and particles simultaneously, as well as clusters, comprise different spatial and temporal scales in a unified framework. One appealing feature of these methods is their "seamlessness" or consistency in the same underlying atomistic model in all regions consisting of atoms and clusters, and hence can avoid the ghost force in the simulation. On the other hand, compared with conventional MD simulations, their high computational efficiency appears very attractive, as manifested by the simulations of uniaxial compression and nanoindenation. (C) 2008 Elsevier Ltd. All rights reserved.

Reconstructing The Vertical Distribution Of The Aeolian Saltation Mass Flux Based On The Probability Distribution Of Lift-Off Velocity

The probability distribution of lift-off velocity of the saltating grains is a bridge to linking microscopic and macroscopic research of aeolian sand transport. The lift-off parameters of saltating grains (i.e., the horizontal and vertical lift-off velocities, resultant lift-off velocity, and lift-off angle) in a wind tunnel are measured by using a Phase Doppler Particle Analyzer (PDPA). The experimental results show that the probability distribution of horizontal lift-off velocity of saltating particles on a bed surface is a normal function, and that of vertical lift-off velocity is an exponential function. The probability distribution of resultant lift-off velocity of saltating grains can be expressed as a log-normal function, and that of lift-off angle complies with an exponential function. A numerical model for the vertical distribution of aeolian mass flux based on the probability distribution of lift-off velocity is established. The simulation gives a sand mass flux distribution which is consistent with the field data of Namikas (Namikas, S.L., 2003. Field measurement and numerical modelling of acolian mass flux distributions on a sandy beach, Sedimentology 50, 303-326). Therefore, these findings are helpful to further understand the probability characteristics of lift-off grains in aeolian sand transport. (c) 2007 Elsevier B.V. All rights reserved.

Thermal fatigue on pistons induced by shaped high power laser. Part II: Design of spatial intensity distribution via numerical simulation

In the laser induced thermal fatigue simulation test on pistons, the high power laser was transformed from the incident Gaussian beam into a concentric multi-circular pattern with specific intensity ratio. The spatial intensity distribution of the shaped beam, which determines the temperature field in the piston, must be designed before a diffractive optical element (DOE) can be manufactured. In this paper, a reverse method based on finite element model (FEM) was proposed to design the intensity distribution in order to simulate the thermal loadings on pistons. Temperature fields were obtained by solving a transient three-dimensional heat conduction equation with convective boundary conditions at the surfaces of the piston workpiece. The numerical model then was validated by approaching the computational results to the experimental data. During the process, some important parameters including laser absorptivity, convective heat transfer coefficient, thermal conductivity and Biot number were also validated. Then, optimization procedure was processed to find favorable spatial intensity distribution for the shaped beam, with the aid of the validated FEM. The analysis shows that the reverse method incorporated with numerical simulation can reduce design cycle and design expense efficiently. This method can serve as a kind of virtual experimental vehicle as well, which makes the thermal fatigue simulation test more controllable and predictable. (C) 2007 Elsevier Ltd. All rights reserved.

Interface Layer Effect On The Stress Distribution Of A Wafer-Bonded Bilayer Structure

The interface layer plays an important role in stress transfer in composite structures. However, many interface layer properties such as the modulus, thickness, and uniformity are difficult to determine. The model developed in this article links the influence of the interface layer on the normal stress distribution along the layer thickness with the layer surface morphology before bonding. By doing so, a new method of determining the interfacial parameter(s) is suggested. The effects of the layer thickness and the surface roughness before bonding on the normal stress distribution and its depth profile are also discussed. For ideal interface case with no interfacial shear stress, the normal stress distribution pattern can only be monotonically decreased from the interface. Due to the presence of interfacial shear stress, the normal stress distribution is much more complex, and varies dramatically with changes in the properties of the interface layer, or the dimensions of the bonding layers. The consequence of this dramatic stress field change, such as the shift of the maximum stress from the interface is also addressed. The size-dependent stress distribution in the thickness direction due to the interface layer effect is presented. When the interfacial shear stress is reduced to zero, the model presented in this article is also demonstrated to have the same normal stress distribution as obtained by the previous model, which does not consider the interface layer effect.

A micromechanical model of influence of particle fracture and particle cluster on mechanical properties of metal matrix composites

A general analytical model for a composite with an isotropic matrix and two populations of spherical inclusions is proposed. The method is based on the second order moment of stress for evaluating the homogenised effective stress in the matrix and on the secant moduli concept for the plastic deformation. With Webull's statistical law for the strength of SiCp particles, the model can quantitatively predict the influence of particle fracture on the mechanical properties of PMMCs. Application of the proposed model to the particle cluster shows that the particle cluster has neglected influence on the strain and stress curves of the composite. (C) 1998 Elsevier Science B.V.

Regularity of strain distribution in short-fiber/whisker reinforced composites

Based on studies on the strain distribution in short-fiber/whisker reinforced metal matrix composites, a deformation characteristic parameter, lambda is defined as a ratio of root-mean-square strain of the reinforcers identically oriented to the macro-linear strain along the same direction. Quantitative relation between lambda and microstructure parameters of composites is obtained. By using lambda, the stiffness moduli of composites with arbitrary reinforcer orientation density function and under arbitrary loading condition are derived. The upper-bound and lower-bound of the present prediction are the same as those from the equal-strain theory and equal-stress theory, respectively. The present theory provides a physical explanation and theoretical base for the present commonly-used empirical formulae. Compared with the microscopic mechanical theories, the present theory is competent for stiffness modulus prediction of practical engineering composites in accuracy and simplicity.

Fracture statistics of brittle materials: Weibull or normal distribution

The fit of fracture strength data of brittle materials (Si3N4, SiC, and ZnO) to the Weibull and normal distributions is compared in terms of the Akaike information criterion. For Si3N4, the Weibull distribution fits the data better than the normal distribution, but for ZnO the result is just the opposite. In the case of SiC, the difference is not large enough to make a clear distinction between the two distributions. There is not sufficient evidence to show that the Weibull distribution is always preferred to other distributions, and the uncritical use of the Weibull distribution for strength data is questioned.

Quantum Monte Carlo study of the CO interaction with a dimer model surface for Cr(110)

The chemisorption of CO on a Cr( 110) surface is investigated using the quantum Monte Carlo method in the diffusion Monte Carlo (DMC) variant and a model Cr2CO cluster. The present results are consistent with the earlier ab initio HF study with this model that showed the tilted/ near-parallel orientation as energetically favoured over the perpendicular arrangement. The DMC energy difference between the two orientations is larger (1.9 eV) than that computed in the previous study. The distribution and reorganization of electrons during CO adsorption on the model surface are analysed using the topological electron localization function method that yields electron populations, charge transfer and clear insight on the chemical bonding that occurs with CO adsorption and dissociation on the model surface.

NUMERICAL ANALYSIS OF THE FLOWFIELD IN A SUPERSONIC COIL WITH AN INTERLEAVED JET CONFIGURATION AND ITS EFFECT ON THE GAIN DISTRIBUTION

In a supersonic chemical oxygen-iodine laser (COIL) operating without primary buffer gas, the features of flowfield have significant effects on the Laser efficiency and beam quality. In this paper three-dimensional, multi-species, chemically reactive CFD technology was used to study the flowfield in mixing nozzle implemented with a supersonic interleaving jet configuration. The features of the flowfield as well as its effect on the spatial distribution of small signal gain were analyzed.

Numerical Study on Flow Field and Temperature Distribution in Growth Process of 200 mm Czochralski Silicon Crystals

The melt flow and temperature distribution in a 200 mm silicon Czochralski furnace with a cusp magnetic field was modeled and simulated by using a finite-volume based FLUTRAPP ( Fluid Flow and Transport Phenomena Program) code. The melt flow in the crucible was focused, which is a result of the competition of buoyancy, the centrifugal forces caused by the rotations of the crucible and crystal, the thermocapillary force on the free surfaces and the Lorentz force induced by the cusp magnetic field. The zonal method for radiative heat transfer was used in the growth chamber, which was confined by the crystal surface, melt surface, crucible, heat shield, and pull chamber. It was found that the cusp magnetic field could strength the dominant counter-rotating swirling flow cell in the crucible and reduce the flow oscillation and the pulling-rate fluctuation. The fluctuation of dopant and oxygen concentration in the growing crystal could thus be smoothed.

Does spatial clustering help explaining differences in the inequality of income distribution? : evidence from Argentina

Resumen: Este artículo analiza la relación entre la agrupación espacial de la distribución del ingreso y la desigualdad en las provincias de Argentina. El objetivo de este trabajo es usar técnicas espaciales para analizar hasta que punto la agrupación espacial de la distribución del ingreso afecta la desigualdad de la distribución del ingreso en un contexto regional de Argentina. En general, la literatura de desigualdad implícitamente considera a cada región o provincia como una entidad independiente y el potencial para la observación de la interacción a través del espacio a menudo se ha ignorado. Mientras tanto, la autocorrelación espacial ocurre cuando la distribución espacial de la variable de interés exhibe un patrón sistemático. Yo computo tres medidas de autocorrelación espacial global: La I de Moran, c de Geary, y G de Getis y Ord, como grado de CLUSTERING provincial entre 1991 y 2002. La principal conclusión del trabajo es que hay evidencia que provincias con desigualdad relativamente alta (baja) tienden a ser localizadas cerca de otras provincias con alta (baja) desigualdad más a menudo de lo esperado debido al azar. Por ende cada provincia no debería ser vista como una observación independiente, como ha sido supuesto implícitamente en estudios previos sobre la desigualdad de ingresos regional.

Experimental investigation on bubble coalescence under nonuniform temperature distribution in reduced gravity

Results on bubble coalescences from the space experiment of thermocapillary bubble migration conducted on board the Chinese 22nd recoverable satellite are presented in this paper. Some coalescences of large spherical bubbles under microgravity are observed through bubbles staying at the upper side of the test cell. The data of bubble coalescence time are recorded and compared with theoretical predictions, which is based on a theory to describe the tendency of coalescence connected to chemical potential difference. It is implied that the theory is applicable for the experimental data of bubble coalescence. Moreover, the angle between the line of two bubble centers and temperature gradient falled mostly in the range 20 degrees-40 degrees. (C) 2007 Elsevier Inc. All rights reserved.