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.

On separated shear layer of blunt circular cylinder

Separated shear layer of blunt circular cylinder has been experimentally investigated for the Reynolds numbers (based on the diameter) ranging from 2.8 x 10(3) to 1.0 x 10(5), with emphasis on evolution of separated shear layer, its structure and distribution of Reynolds shear stress and turbulence kinetic energy. The results demonstrate that laminar separated shear layer experiences 2 similar to 3 times vortex merging before it reattaches, and turbulence separated shear layer takes 5 similar to 6 times vortex merging. In addition, relationship between dimensionless initial frequencies of K-H instability and Reynolds numbers is identified, and reasons for the decay of turbulence kinetic energy and Reynolds shear stress in reattachment region are discussed.

Electromechanical influence of crack velocity at bifurcation for poled ferroelectric materials

The piezoelastodynamic field equations are solved to determine the crack velocity at bifurcation for poled ferroelectric materials where the applied electrical field and mechanical stress can be varied. The underlying physical mechanism, however, may not correspond to that assumed in the analytical model. Bifurcation has been related to the occurrence of a pair of maximum circumferential stress oriented symmetrically about the moving crack path. The velocity at which this behavior prevails has been referred to as the limiting crack speed. Unlike the classical approach, bifurcation will be identified with finite distances ahead of a moving crack. Nucleation of microcracks can thus be modelled in a single formulation. This can be accomplished by using the energy density function where fracture initiation is identified with dominance of dilatation in relation to distortion. Poled ferroelectric materials are selected for this study because the microstructure effects for this class of materials can be readily reflected by the elastic, piezoelectic and dielectric permittivity constants at the macroscopic scale. Existing test data could also shed light on the trend of the analytical predictions. Numerical results are thus computed for PZT-4 and compared with those for PZT-6B in an effort to show whether the branching behavior would be affected by the difference in the material microstructures. A range of crack bifurcation speed upsilon(b) is found for different r/a and E/sigma ratios. Here, r and a stand for the radial distance and half crack length, respectively, while E and a for the electric field and mechanical stress. For PZT-6B with upsilon(b) in the range 100-1700 m/s, the bifurcation angles varied from +/-6degrees to +/-39degrees. This corresponds to E/sigma of -0.072 to 0.024 V m/N. At the same distance r/a = 0.1, PZT-4 gives upsilon(b) values of 1100-2100 m/s; bifurcation angles of +/-15degrees to +/-49degrees; and E/sigma of -0.056 to 0.059 V m/N. In general, the bifurcation angles +/-theta(0) are found to decrease with decreasing crack velocity as the distance r/a is increased. Relatively speaking, the speed upsilon(b) and angles +/-theta(0) for PZT-4 are much greater than those for PZT-6B. This may be attributed to the high electromechanical coupling effect of PZT-4. Using upsilon(b)(0) as a base reference, an equality relation upsilon(b)(-) < upsilon(b)(0) < upsilon(b)(+) can be established. The superscripts -, 0 and + refer, respectively, to negative, zero and positive electric field. This is reminiscent of the enhancement and retardation of crack growth behavior due to change in poling direction. Bifurcation characteristics are found to be somewhat erratic when r/a approaches the range 10(-2)-10(-1) where the kinetic energy densities would fluctuate and then rise as the distance from the moving crack is increased. This is an artifact introduced by the far away condition of non-vanishing particle velocity. A finite kinetic energy density prevails at infinity unless it is made to vanish in the boundary value problem. Future works are recommended to further clarify the physical mechanism(s) associated with bifurcation by means of analysis and experiment. Damage at the microscopic level needs to be addressed since it has been known to affect the macrocrack speeds and bifurcation characteristics. (C) 2002 Published by Elsevier Science Ltd.

Numerical simulation of Richtmyer-Meshkov instability

The compressible Navier-Stokes equations discretized with a fourth order accurate compact finite difference scheme with group velocity control are used to simulate the Richtmyer-Meshkov (R-M) instability problem produced by cylindrical shock-cylindrical material interface with shock Mach number Ms = 1.2 and density ratio 1:20 (interior density/outer density). Effect of shock refraction, reflection, interaction of the reflected shock with the material interface, and effect of initial perturbation modes on R-M instability are investigated numerically. It is noted that the shock refraction is a main physical mechanism of the initial phase changing of the material surface. The multiple interactions of the reflected shock from the origin with the interface and the R-M instability near the material interface are the reason for formation of the spike-bubble structures. Different viscosities lead to different spike-bubble structure characteristics. The vortex pairing phenomenon is found in the initial double mode simulation. The mode interaction is the main factor of small structures production near the interface.

Numerical simulation of drop Marangoni migration under microgravity

Thermocapillary motion of a drop in a uniform temperature gradient is investigated numerically. The three-dimensional incompressible Navier-Stokes and energy equations are solved by the finite-element method. The front tracking technique is employed to describe the drop interface. To simplify the calculation, the drop shape is assumed to be a sphere. It has been verified that the assumption is reasonable under the microgravity environment. Some calculations have been performed to deal with the thermocapillary motion for the drops of different sizes. It has been verified that the calculated results are in good agreement with available experimental and numerical results. (C) 2003 Elsevier Ltd. All rights reserved.

Molecular dynamics simulation of plastic deformation of nanotwinned copper

The plastic deformation of polycrystalline Cu with ultrathin lamella twins has been studied using molecular dynamics simulations. The results of uniaxial tensile deformation simulation show that the abundance of twin boundaries provides obstacles to dislocation motion, which in consequence leads to a high strain hardening rate in the nanotwinned Cu. We also show that the twin lamellar spacing plays a vital role in controlling the strengthening effects, i.e., the thinner the thickness of the twin lamella, the harder the material. Additionally, twin boundaries can act as dislocation nucleation sites as they gradually lose coherency at large strain. These results indicate that controlled introduction of nanosized twins into metals can be an effective way of improving strength without suppression tensile ductility. (C) 2007 American Institute of Physics.

Vacancy clusters in ultrafine grained Al by severe plastic deformation

Bulk nanostructured metals are often formed via severe plastic deformation (SPD). The dislocations generated during SPD evolve into boundaries to decompose the grains. Vacancies are also produced in large numbers during SPD, but have received much less attention. Using transmission electron microscopy, here we demonstrate a high density of unusually large vacancy Frank loops in SPD-processed Al. They are shown to impede moving dislocations and should be a contributor to strength. (C) 2007 American Institute of Physics.

Microstructural evolution and formation of nanocrystalline intermetallic compound during surface mechanical attrition treatment of cobalt

Nanocrystalline intermetallic Co3Fe7 was produced on the surface of cobalt via surface mechanical attrition (SMA). Deformationinduced diffusion entailed the formation of a series of solid solutions. Phase transitions occurred depending on the atomic fraction of Fe in the surface solid solutions: from hexagonal close-packed (<4% Fe) to face-centered cubic (fcc) (4-11% Fe), and from fcc to body-centered cubic (>11% Fe). Nanoscale compositional probing suggested significantly higher Fe contents at grain boundaries and triple junctions than grain interiors. Short-circuit diffusion along grain boundaries and triple junctions dominate in the nanocrystalline intermetallic compound. Stacking faults contribute significantly to diffusion. Diffusion enhancement due to high-rate deformation in SMA was analyzed by regarding dislocations as solute-pumping channels, and the creation of excess vacancies. Non-equilibrium, atomic level alloying can then be ascribed to deformation-induced intermixing of constituent species. The formation mechanism of nanocrystalline intermetallic grains on the SMA surface can be thought of as a consequence of numerous nucleation events and limited growth. (C) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

The characterization of plastic flow in three different bulk metallic glass systems

Plastic deformation behaviors of Zr52.5Al10Ni10Cu15Be12.5, Mg65Cu25Gd10 and Pd43Ni10Cu27P20 bulk metallic glasses (BMGs) are studied by using the depth-sensing nanoindentation, macroindentation and uniaxial compression. The significant difference in plastic deformation behavior cannot be correlated to the Poisson's ratio or the ratio of shear modulus to bulk modulus of the three BMGs, but can be explained by the free volume model. It is shown that the nucleation of local shear band is easy and multiple shear bands can be activated in the Zr52.5Al10Ni10Cu15Be12.5 alloy, which exhibits a distinct plastic strain during uniaxial compression and less serrated flow during nanoindentation. (c) 2006 Elsevier B.V. All rights reserved.

Deformation mechanisms of face-centered-cubic metal nanowires with twin boundaries

This letter addresses the issue of deformation mechanisms and mechanical tensile behavior of the twinned metal nanowires using atomistic simulations. Free surfaces are always the preferential dislocation nucleation sites in the initial inelastic deformation stage, while with further plastic deformation, twin boundary interfaces will act as sources of dislocations with the assistance of the newly formed defects. The smaller the twin boundary spacing, the higher the yielding stresses of the twinned nanowires. Twin boundaries, which serve both as obstacles to dislocation motion and dislocation sources, can lead to hardening effects and contribute to the tensile ductility. This work illustrates that the mechanical properties of metal nanowires could be controlled by tailoring internal growth twin structures. (c) 2007 American Institute of Physics.

Drop migration of middle Reynolds number in a vertical temperature gradient

The experimental investigation of the thermocapillary drop migration in a vertical temperature gradient uns performed on ground. Silicon oil and pure soybean oil were used as experimental medium in drops and as continuous phases, respectively, in the present experiment. The drop migration, under the combined effects of buoyancy: and thermocapillarity, was studied for middle Reynolds numbers in order of magnitude O(10(1)). The drop migration velocities depending on drop diameters were obtained. The present experimental results show relatively small migration velocity in comparison with the one suggested by Young et nl. for linear theory of small Reynolds number. An example of flow patterns inside the drop was observed by PIV method.

Lattice instability at a fast moving crack tip

A molecular dynamics method is used to analyze the dynamic propagation of an atomistic crack tip. The simulation shows that the crack propagates at a relatively constant global velocity which is well below the Rayleigh wave velocity. However the local propagation velocity oscillates violently, and it is limited by the longitudinal wave velocity. The crack velocity oscillation is caused by a repeated process of crack tip blunting and sharpening. When the crack tip opening displacement exceeds a certain critical value, a lattice instability takes place and results in dislocation emissions from the crack tip. Based on this concept, a criterion for dislocation emission from a moving crack tip is proposed. The simulation also identifies the emitted dislocation as a source for microcrack nucleation. A simple method is used to examine this nucleation process. (C) 1996 American Institute of Physics.

Fracture criteria for combined cleavage and dislocation emission

A general theory of fracture criteria for mixed dislocation emission and cleavage processes is developed based on Ohr's model. Complicated cases involving mixed-mode loading are considered. Explicit formulae are proposed for the critical condition of crack cleavage propagation after a number of dislocation emissions. The effects of crystal orientation, crack geometry and load phase angle on the apparent critical energy release rates and the total number of the emitted dislocations at the initiation of cleavage are analysed in detail. In order to evaluate the effects of nonlinear interaction between the slip displacement and the normal separation, an analysis of fracture criteria for combined dislocation emission and cleavage is presented on the basis of the Peierls framework. The calculation clearly shows that the nonlinear theory gives slightly high values of the critical apparent energy release rate G(c) for the same load phase angle. The total number N of the emitted dislocations at the onset of cleavage given by nonlinear theory is larger than that of linear theory.

Numerical analyses for the material bifurcation in plane sheet under tension

The various patterns (shear banding, surface wrinkling and necking) of material bifurcation in plane sheet under tension are investigated in this paper by means of a numerical method. It is found that numerical analysis can provide better ground for searching for the lowest critical loads. The inhomogeneity caused by void damage and the nonuniformity in the stress distribution across sheet thickness are proved to have detrimental effects on the material bifurcation. Nevertheless, material stability can be promoted by any means of depressing void damage or alleviating stress, even locally across the thickness. Besides, the peculiar behaviour of material bifurcation under slight biaxiality state is demonstrated. Copyright (C) 1996 Elsevier Science Ltd

A stochastic jump and deterministic dynamics model of impact failure evolution with rate effect

Motivated by the observation of the rate effect on material failure, a model of nonlinear and nonlocal evolution is developed, that includes both stochastic and dynamic effects. In phase space a transitional region prevails, which distinguishes the failure behavior from a globally stable one to that of catastrophic. Several probability functions are found to characterize the distinctive features of evolution due to different degrees of nucleation, growth and coalescence rates. The results may provide a better understanding of material failure.