The Influence of Grain Size and Temperature on the mechanical Deformation of Nanocrystalline Materials: Molecular Dynamics Simulation

Nanocrystalline (nc) materials are characterized by a typical grain size of 1-100nm. The uniaxial tensile deformation of computer-generated nc samples, with several average grain sizes ranging from 5.38 to 1.79nm, is simulated by using molecular dynamics with the Finnis-Sinclair potential. The influence of grain size and temperature on the mechanical deformation is studied in this paper. The simulated nc samples show a reverse Hall-Petch effect. Grain boundary sliding and motion, as well as grain rotation are mainly responsible for the plastic deformation. At low temperatures, partial dislocation activities play a minor role during the deformation. This role begins to occur at the strain of 5%, and is progressively remarkable with increasing average grain size. However, at elevated temperatures no dislocation activity is detected, and the diffusion of grain boundaries may come into play.

Experimental Investigation and Numerical Simulation on the Effect of Fissure Water Pressure in Vertical Sliding Surface

This paper studies the effect of fissure water pressure in different fractures on the critical angle of landslide by laboratory investigation and numerical simulation in order to understand the mechanisms of fissure water pressure on landslide stability. Laboratory observations show that the effect of fissure water pressure on the critical angle of landslide is little when the distance between water-holding fracture and slope toe is three times greater than the depth of fissure water. These experimental results are also simulated by a three-dimensional face-to-face contact discrete element method. This method has included the fissure water pressure and can accurately calculate the critical angle of jointed slope when fissure water pressure in vertical sliding surface exists. Numerical results are in good agreement with experimental observations. It is revealed that the location of water-holding structural surface is important to landslide stability. The ratio of the distance between water-holding fissure and slope toe to the depth of fissure water is a key parameter to justify the effect of fissure water pressure on the critical angle of landslide.

A Lennard-Jones Embedded-Atom Potential and Its Application to the Study of Melting

The nearest-neighbour Lennard-Jones potential from the embedded-atom method is extended to a form that includes more than nearest neighbours. The model has been applied to study melting with molecular dynamics. The calculated melting point, fractional volume change on melting, heat of fusion and linear coefficients of thermal expansion are in good agreement with experimental data. We have found that the second and third neighbours influence the melting point distinctly.

A Numerical Study for Turbulent Flow and Thermal Influence Over Inhomogenous Canopy of Roughness Elements

A large-eddy simulation with transitional structure function(TSF) subgrid model we previously proposed was performed to investigate the turbulent flow with thermal influence over an inhomogeneous canopy, which was represented as alternative large and small roughness elements. The aerodynamic and thermodynamic effects of the presence of a layer of large roughness elements were modelled by adding a drag term to the three-dimensional Navier-Stokes equations and a heat source/sink term to the scalar equation, respectively. The layer of small roughness elements was simply treated using the method as described in paper (Moeng 1984, J. Atmos Sci. 41, 2052-2062) for homogeneous rough surface. The horizontally averaged statistics such as mean vertical profiles of wind velocity, air temperature, et al., are in reasonable agreement with Gao et al.(1989, Boundary layer meteorol. 47, 349-377) field observation (homogeneous canopy). Not surprisingly, the calculated instantaneous velocity and temperature fields show that the roughness elements considerably changed the turbulent structure within the canopy. The adjustment of the mean vertical profiles of velocity and temperature was studied, which was found qualitatively comparable with Belcher et al. (2003, J Fluid Mech. 488, 369-398)'s theoretical results. The urban heat island(UHI) was investigated imposing heat source in the region of large roughness elements. An elevated inversion layer, a phenomenon often observed in the urban area (Sang et al., J Wind Eng. Ind. Aesodyn. 87, 243-258)'s was successfully simulated above the canopy. The cool island(CI) was also investigated imposing heat sink to simply model the evaporation of plant canopy. An inversion layer was found very stable and robust within the canopy.

Effects of Molecular Length, Ortientation and Amino Acid Mutation on Kinetics of Selectin/Ligand interactions

Receptor/ligand interactions are basic issues to cell adhesion, which are important to many physiological and pathological processes such as lymphocyte-mediated cytotoxicity, tumor metastasis and inflammatory reactionl. Selectin/carbohydrate ligand bindings have been found to mediate the fast rolling of leukocytes on activated endothelial monolayer. Kinetic rate and binding affinity constants are essential determinants of cell adhesion...

Phase Evolution and its Effect on Magnetic Properties of Nd60Al10Fe20Co10 Bulk Metallic Glass

The thermal stability of nanocrystalline clusters, the phase evolution, and their effects on magnetic Propertieswere studied for as-cast Nd60Al10Fe20Co10 alloy using differential scanning calorimetry curves, x-ray diffraction patterns, scanning electron microscopy, and high-resolution transition electron microscopy. Thermomagnetic curves and hysteresis loops of the bulk metallic glass were measured during the annealing process. The high thermostability of the hardmagnetic properties of the samples observed is attributed to the stability of the nanocrystalline clusters upon annealing, while the slight enhancement in the magnetization is due to the precipitation of some Nd-rich metastable phases. The mechanism of thermostability of the nanocrystalline clusters and the formation of the metastable phases are discussed.

Pressure and thermal effects on elastic properties of single crystal alpha-Al2O3 from Monte-Carlo simulation

A rectangular structural unit cell of a-Al2O3 is generated from its hexagonal one. For the rectangular structural crystal with a simple interatomic potential [Matsui, Mineral Mag. 58A, 571 (1994)], the relations of lattice constants to homogeneous pressure and temperature are calculated by using Monte-Carlo method at temperature 298K and 0 GPa, respectively. Both numerical results agree with experimental ones fairly well. By comparing pair distribution function, the crystal structure of a-Al2O3 has no phase transition in the range of systematic parameters. Based on the potential model, pressure dependence of isothermal bulk moduli is predicted. Under variation of general strains, which include of external and internal strains, elastic constants of a-Al2O3 in the different homogeneous load are determined. Along with increase of pressure, axial elastic constants increase appreciably, but nonaxial elastic constants are slowly changed.

Dynamics of collapsing fluidized beds and its application in the simulation of pulsed fluidized beds

A new method to study collapsing process of fluidized bed was proposed. The method is based on the analysis of the pressure variation during collapse. A model is proposed to describe the pressure variation on any location of the bed during collapse. Three kind of particles were fluidized by air and the pressure variation after shutting down the gas supply was measured by pressure transducers and simulated by the proposed model. The simulated results were in good agreement with the experimental data. The parameters of the fluidized bed, such as bubble fraction alpha(b), particle fraction in dense phase alpha(p), bubble velocity u(b) and slip velocity of particle u(i), can be estimated from the measured pressure data by using the proposed model. The model was also used to calculate the pressure variation in pulsed fluidized beds with low frequency.

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.

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.

Variation of added mass and its application to the calculation of amplitude response for a circular cylinder

In the present study, analyzed are the variation of added mass for a circular cylinder in the lock-in ( synchronization) range of vortex-induced vibration (VIV) and the relationship between added mass and natural frequency. A theoretical minimum value of the added mass coefficient for a circular cylinder at lock-in is given. Developed are semi-empirical formulas for the added mass of a circular cylinder at lock-in as a function of flow speed and mass ratio. A comparison between experiments and numerical simulations shows that the semi-empirical formulas describing the variation of the added mass for a circular cylinder at lock-in are better than the ideal added mass. In addition, computation models such as the wake oscillator model using the present formulas can predict the amplitude response of a circular cylinder at lock-in more accurately than those using the ideal added mass.

Impact of carrier stiffness and microtopology on two-dimensional kinetics of P-selectin and P-selectin glycoprotein ligand-1 (PSGL-1) interactions

Mechanics and surface microtopology of the molecular carrier influence cell adhesion, but the mechanisms underlying these effects are not well understood. We used a micropipette adhesion frequency assay to quantify how the carrier stiffness and microtopology affected two-dimensional kinetics of interacting adhesion molecules on two apposing surfaces. Interactions of P-selectin with P-selectin glycoprotein ligand-1 (PSGL-1) were used to demonstrate such effects by presenting the molecules on three carrier systems: human red blood cells (RBCs), human promyelocytic leukemia HL-60 cells, and polystyrene beads. Stiffening the carrier alone or in cooperation with roughing the surface lowered the two-dimensional affinity of interacting molecules by reducing the forward rate but not the reverse rate, whereas softening the carrier and roughing the surface had opposing effects in affecting two-dimensional kinetics. In contrast, the soluble antibody bound with similar three-dimensional affinity to surface-anchored P-selectin or PSGL-1 constructs regardless of carrier stiffness and microtopology. These results demonstrate that the carrier stiffness and microtopology of a receptor influences its rate of encountering and binding a surface ligand but does not subsequently affect the stability of binding. This provides new insights into understanding the rolling and tethering mechanism of leukocytes onto endothelium in both physiological and pathological processes.

Numerical Simulation of Heat Transfer and Kinetics in the Bulk Growth of Silicon Carbide

The growth process of 2-inch silicon carbide (SiC) single crystals by the physical vapor transport method (or modified Lely method) has been modeled and simulated. The comprehensive process model incorporates the calculations of radio frequency (RF) induction heating, heat and mass transfer and growth kinetics. The transport equations for electromagnetic field, heat transfer, and species transport are solved using a finite volume-based numerical scheme called MASTRAPP (Multizone Adaptive Scheme for Transport and Phase Change Process). Temperature distribution for a 2-inch growth system is calculated, and the effects of induction heating frequency and current on the temperature distribution and growth rate are investigated. The predicted results have been compared with the experimental data.

Spatial and Temporal Variation of LURR and Its Implication for the Tendency of Earthquake Occurrence in Southern California

Based on the theory of LURR and its recent development, spatial and temporal variation of Y/Y-c (value of LURR/critical value of LURR) in the Southern California region during the period from 1980 through March, 2001 was studied. According to the previous study on the fault system and stress field in Southern California, we zoned the Southern California region into 11 parts in each of which the stress field is almost uniform. With the time window of one year, time moving step of three months, space window of a circle region with a radius of 100 km and space moving step of 0.25 degree in latitude and longitude direction, the evolution of Y/Y-c were snapshot. The scanning results show that obvious Y/Y-c anomalies occurred before 5/6 of strong earthquakes considered with a magnitude of 6.5 or greater. The critical regions of Y/Y-c are near the epicenters of the strong earthquakes and the Y/Y-c anomalies occur months to years prior to the earthquakes. The tendency of earthquake occurrence in the California region is briefly discussed on the basis of the examination of Y/Y-c.