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.

Energy Dissipation In Fracture Of Bulk Metallic Glasses Via Inherent Competition Between Local Softening And Quasi-Cleavage

Compression, tension and high-velocity plate impact experiments were performed on a typical tough Zr41.2Ti13.8Cu10Ni12.5Be22.5 (Vit 1) bulk metallic glass (BMG) over a wide range of strain rates from similar to 10(-4) to 10(6) s(-1). Surprisingly, fine dimples and periodic corrugations on a nanoscale were also observed on dynamic mode I fracture surfaces of this tough Vit 1. Taking a broad overview of the fracture patterning of specimens, we proposed a criterion to assess whether the fracture of BMGs is essentially brittle or plastic. If the curvature radius of the crack tip is greater than the critical wavelength of meniscus instability [F. Spaepen, Acta Metall. 23 615 (1975); A.S. Argon and M. Salama, Mater. Sci. Eng. 23 219 (1976)], microscale vein patterns and nanoscale dimples appear on crack surfaces. However, in the opposite case, the local quasi-cleavage/separation through local atomic clusters with local softening in the background ahead of the crack tip dominates, producing nanoscale periodic corrugations. At the atomic cluster level, energy dissipation in fracture of BMGs is, therefore, determined by two competing elementary processes, viz. conventional shear transformation zones (STZs) and envisioned tension transformation zones (TTZs) ahead of the crack tip. Finally, the mechanism for the formation of nanoscale periodic corrugation is quantitatively discussed by applying the present energy dissipation mechanism.

Comparison Of The Quasi-Static Method And The Dynamic Method For Simulating Fracture Processes In Concrete

Concrete is heterogeneous and usually described as a three-phase material, where matrix, aggregate and interface are distinguished. To take this heterogeneity into consideration, the Generalized Beam (GB) lattice model is adopted. The GB lattice model is much more computationally efficient than the beam lattice model. Numerical procedures of both quasi-static method and dynamic method are developed to simulate fracture processes in uniaxial tensile tests conducted on a concrete panel. Cases of different loading rates are compared with the quasi-static case. It is found that the inertia effect due to load increasing becomes less important and can be ignored with the loading rate decreasing, but the inertia effect due to unstable crack propagation remains considerable no matter how low the loading rate is. Therefore, an unrealistic result will be obtained if a fracture process including unstable cracking is simulated by the quasi-static procedure.

First-passage failure of quasi-integrable Hamiltonian systems

The first-passage failure of quasi-integrable Hamiltonian si-stems (multidegree-of-freedom integrable Hamiltonian systems subject to light dampings and weakly random excitations) is investigated. The motion equations of such a system are first reduced to a set of averaged Ito stochastic differential equations by using the stochastic averaging method for quasi-integrable Hamiltonian systems. Then, a backward Kolmogorov equation governing the conditional reliability function and a set of generalized Pontryagin equations governing the conditional moments of first-passage time are established. Finally, the conditional reliability function, and the conditional probability density and moments of first-passage time are obtained by solving these equations with suitable initial and boundary conditions. Two examples are given to illustrate the proposed procedure and the results from digital simulation are obtained to verify the effectiveness of the procedure.

A new formulated method of a quasi-compatible finite-element and its application in fracture-mechanics

Based on the local properties of a singular field, the displacement pattern of an isoparametric element is improved and a new formulated method of a quasi-compatible finite element is proposed in this paper. This method can be used to solve various engineering problems containing singular distribution, especially, the singular field existing at the tip of cracks. The singular quasi-compatible element (SQCE) is constructed. The characteristics of the elements are analysed from various angles and many examples of calculations are performed. The results show that this method has many significant advantages, by which, the numerical analysis of brittle fracture problems can be solved.

Study of the damage-induced anisotropy of quasi-brittle materials using the component assembling model

Damage-induced anisotropy of quasi-brittle materials is investigated using component assembling model in this study. Damage-induced anisotropy is one significant character of quasi-brittle materials coupled with nonlinearity and strain softening. Formulation of such complicated phenomena is a difficult problem till now. The present model is based on the component assembling concept, where constitutive equations of materials are formed by means of assembling two kinds of components' response functions. These two kinds of components, orientational and volumetric ones, are abstracted based on pair-functional potentials and the Cauchy - Born rule. Moreover, macroscopic damage of quasi-brittle materials can be reflected by stiffness changing of orientational components, which represent grouped atomic bonds along discrete directions. Simultaneously, anisotropic characters are captured by the naturally directional property of the orientational component. Initial damage surface in the axial-shear stress space is calculated and analyzed. Furthermore, the anisotropic quasi-brittle damage behaviors of concrete under uniaxial, proportional, and nonproportional combined loading are analyzed to elucidate the utility and limitations of the present damage model. The numerical results show good agreement with the experimental data and predicted results of the classical anisotropic damage models.

Comparisons of static, quasi-static and dynamic 3D porous media scale network models for two-phase immiscible flow in porous media

A dynamic 3D pore-scale network model is formulated for investigating the effect of interfacial tension and oil-water viscosity during chemical flooding. The model takes into account both viscous and capillary forces in analyzing the impact of chemical properties on flow behavior or displacement configuration, while the static model with conventional invasion percolation algorithm incorporates the capillary pressure only. From comparisons of simulation results from these models. it indicates that the static pore scale network model can be used successfully when the capillary number is low. With the capillary increases due to the enhancement of water viscosity or decrease of interfacial tension, only the quasi-static and dynamic model can give insight into the displacement mechanisms.

Bubble Behavior and Heat Transfer in Quasi-Steady Pool Boiling in Microgravity

Pool boiling of degassed FC-72 on a plane plate heater has been studied experimentally in microgravity. A quasi-steady heating method is adopted, in which the heating voltage is controlled to increase exponentially with time. Compared with terrestrial experiments, bubble behaviors are very different, and have direct effect on heat transfer. Small, primary bubbles attached on the surface seem to be able to suppress the activation of the cavities in the neighborhoods, resulting in a slow increase of the wall temperature with the heat flux. For the high subcooling, the coalesced bubble has a smooth surface and a small size. It is difficult to cover the whole heater surface, resulting in a special region of gradual transitional boiling in which nucleate boiling and local dry area can co-exist. No turning point corresponding to the transition from nucleate boiling to film boiling can be observed. On the contrary, the surface oscillation of the coalesced bubble at low subcooling may cause more activated nucleate sites, and then the surface temperature may keep constant or even fall down with the increasing heat flux. Furthermore, an abrupt transition to film boiling can also be observed. It is shown that heat transfer coefficient and CHF increase with the subcooling or pressure in microgravity, as observed in normal gravity.

Widely tunable quasi-phase-matched optical parametric amplification in infrared region using periodically poled lithium niobate

Widely tunable optical parametric amplification (OPA) in the IR region through quasi-phase-matching technology is demonstrated theoretically in periodically-poled lithium niobate (PPLN). For a 532nm pump wavelength and a broadband signal wavelength near 1300 nm, we can obtain the optimum grating period from phase-matching curves for different grating periods to achieve continuously tunable OPA by tuning the angle in a small range. Tunable OPA range of 200nm near 1300 mn can be obtained with a tuning incidence signal angle of 2.2 degrees.

Study of noncollinear quasi-phase matching optical parametric amplification with group-velocity matching based on periodically poled crystals

The properties of noncollinear optical parametric amplification (NOPA) based on quasi-phase matching of periodically poled crystals are investigated, under the condition that the group velocity matching (GVM) of the signal and idler pulses is satisfied. Our study focuses on the dependence of the gain spectrum upon the noncollinear angle, crystal temperature, and crystal angle with periodically poled KTiOPO4 (PPKTP), periodically poled LiNbO3 (PPLN), and periodically poled LiTaO3 (PPLT), and the NOPA gain properties of the three crystals are compared. Broad gain bandwidth exists above 85 nm at a signal wavelength of 800 nm with a 532 nm pump pulse, with proper noncollinear angle and grating period at a fixed temperature for GVM. Deviation from the group-velocity-matched noncollinear angle can be compensated by accurately tuning the crystal angle or temperature with a fixed grating period for phase matching. Moreover, there is a large capability of crystal angle tuning.

Investigation of near-collinear degenerated quasi-phase matching optical parametric amplification using PPKTP crystal

The gain properties of near-collinear degenerated phase-matched optical parametric amplification (OPA) using PPKTP crystal are investigated theoretically. The results indicate that the type-0 phase matching of PPKTP has larger accepted angle and better gain spectrum by tuning crystal temperature or rotating crystal angle.

Self-assembled quasi-periodic voids in glass induced by a tightly focused femtosecond laser

Multiple refocusing of a tightly focused femtosecond laser due to the dynamic transformation between self-focusing and self-defocusing is employed to provide a novel method to produce quasi-periodic voids in glass. It is found that the diameter or the interval of the periodic voids increases with the increasing pulse energy of the laser. The detailed course for producing periodic voids is discussed by analysing the damaged track induced by the tightly focused femtosecond laser pulses. It is suggested that this periodic structure has potential applications in fabrication of three-dimensional optical devices.

Broad-bandwidth semi-noncollinear optical parametric amplification in periodically poled LiNbO3 based on tilted quasi-phase-matched gratings

On the basis of noncollinear optical parametric amplification in periodically poled lithium niobate (PPLN) which is realized by quasi-phase matching (QPM) technology, we consider the possibility of semi-noncollinear phase matching between collinear and noncollinear geometries by tilting a PPLN-crystal's parallel grating at a sure angle. Numerical simulation with proper parameters shows that we can achieve a broader optical parametric amplification (OPA) bandwidth than that of noncollinear geometry. About 121 nm at a signal wavelength of 800 and 70 nm at a signal wavelength of 1064 nm under optimal conditions are obtained when the crystal length is 9 mm.

Multiple quasi-phase-matching for enhanced generation of selected high harmonics in aperiodic modulated fibers

A technique for enhanced generation of selected high harmonics in a gas medium, in a high ionization limit, is proposed in this paper. An aperiodically corrugated hollow-core fiber is employed to modulate the intensity of the fundamental laser pulse along the direction of propagation, resulting in multiple quasi-phase-matched high harmonic emissions at the cutoff region. Simulated annealing (SA) algorithm is applied for optimizing the aperiodic hollow-core fiber. Our simulation shows that the yield of selected harmonics is increased equally by up to 2 orders of magnitude compared with no modulation and this permits flexible control of the quasi-phase-matched emission of selected harmonics by appropriate corrugation. (c) 2007 Optical Society of America.