An extension of the Quasicontinuum Treatment of Multiscale Solid Systems to Nonzero Temperature

Covering the solid lattice with a finite-element mesh produces a coarse-grained system of mesh nodes as pseudoatoms interacting through an effective potential energy that depends implicitly on the thermodynamic state. Use of the pseudoatomic Hamiltonian in a Monte Carlo simulation of the two-dimensional Lennard-Jones crystal yields equilibrium thermomechanical properties (e.g., isotropic stress) in excellent agreement with ``exact'' fully atomistic results.

Deformation twinning and its effect on crack extension

Deformation twinning near a crack tip is observed in b.c.c. metal Mo based on molecular dynamics simulation at temperature T = 50 K and loading rate (K) over dot(II) = 0.0706 MPa m(1/2)/ps. The defor mation twinning is closely controlled by both the crystal geometry orientation and the stress distribution. The width of the deformation twin band is affected by the distance between the upper and lower crack surfaces. The twin plane and twin direction are (<1(1)over bar>2) and [(1) over bar 11], respectively. The initial crack extension occurs in the deformation twin region near the crack tip. The simulation shows that the extension direction of the crack is changed as the crack propagates over the twinning boundary.

An Extension of 2D Janbu’s Generalized Procedure of Slices for 3D Slope Stability Analysis II—Numerical Method and Applications

This paper provides a numerical approach on achieving the limit equilibrium method for 3D slope stability analysis proposed in the theoretical part of the previous paper. Some programming techniques are presented to ensure the maneuverability of the method. Three examples are introduced to illustrate the use of this method. The results are given in detail such as the local factor of safety and local potential sliding direction for a slope. As the method is an extension of 2D Janbu's generalized procedure of slices (GPS), the results obtained by GPS for the longitudinal sections of a slope are also given for comparison with the 3D results. A practical landslide in Yunyang, the Three Gorges, of China, is also analyzed by the present method. Moreover, the proposed method has the advantages and disadvantages of GPS. The problem frequently encountered in calculation process is still about the convergency, especially in analyzing the stability of a cutting corner. Some advice on discretization is given to ensure convergence when the present method is used. However, the problem about convergency still needs to be further explored based on the rigorous theoretical background.

Dislocations emission and crack extension at the atomistic crack tip in body-centered-cubic metal Mo

The behaviors of a crack in body-centered-cubic metal Mo under different loading modes were studied using the molecular dynamics method. Dislocation emission was observed near the crack tip in response to mode II loading with theta = 0 degrees in which theta is the inclination angle of the slip plane with respect to the crack plane, and two full dislocations were observed at the stress level of K-II = 1.17 MPa m(1/2) without any evidence of crack extension. Within the range of 0 degrees less than or equal to theta less than or equal to 45 degrees, crack extension was observed in response to mode I loading, and the effect of crystal orientation on the crack propagation was studied, The crack propagated along the [111] slip direction without any evidence of dislocations emission.

Forced extension of P-selectin construct using steered molecular dynamics

P-selectin, a 70-nm-long cellular adhesive molecule, possesses elastic and extensible properties when neutrophils roll over the activated endotheliam of blood vessel in inflammatory reaction. Transient formation and dissociation of P-selectin/ligand bond on applied force of blood flow induces the extension of P-selectin and relevant ligands. Steered molecular dynamics simulations were performed to stretch a single P-selectin construct consisting of a lectin (Lec) domain and an epithelial growth factor (EGF)-like domain, where P-selectin construct was forced to extend in water with pulling velocities of 0.005-0.05 nm/ps and with constant forces of 1000-2500 pN respectively. Resulting force-extension profiles exhibited a dual-peak pattern on various velocities, while both plateaus and shoulders appeared in the extension-time profiles on various forces. The force or extension profiles along stretching pathways were correlated to the conformational changes, suggesting that the structural collapses of P-selectin Lec/EGF domains were mainly attributed to the burst of hydrogen bonds within the major beta sheet of EGF domain and the disruptions of two hydrophobic cores of Lee domain. This work furthers the understanding of forced dissociation of P-selectin/ligand bond.

Validation of component assembly model and extension to plasticity

Material potential energy is well approximated by '' pair-functional '' potentials. During calculating potential energy, the orientational and volumetric components have been derived from pair potentials and embedding energy, respectively. Slip results in plastic deformation, and slip component has been proposed accordingly. Material is treated as a component assembly, and its elastic, plastic and damage properties are reflected by different components respectively. Material constitutive relations are formed by means of assembling these three kinds of components. Anisotropy has been incorporated intrinsically via the concept of component. Theoretical and numerical results indicate that this method has the capacity of reproducing some results satisfactorily, with the advantages of physical explicitness, etc. (c) 2007 Elsevier Ltd. All rights reserved.

Crack extension and kinking in laminates and bicrystals

Singular fields at the tip of an interface crack in anisotropic solids are reviewed with emphasis on establishing a framework to quantify fracture resistance under mixed mode conditions. The concepts of mode mixity and surface toughness are unified by using generalized interface traction components. The similarity between the anisotropic theory and existing isotropic theory is shown. Explicit formulae are given for misoriented orthotropic bimaterials with potential applications envisioned including composite laminates and semiconductor crystals. Competition between crack extension along the interface and kinking into the substrate is investigated using a boundary layer formulation. Several case studies reveal the role of anisotropy. An explicit complex variable representation for orthotropic materials and a solution to a dislocation interacting with a crack are presented in two self-contained Appendices.

Effects of stochastic extension in ideal microcrack system

The effects of stochastic extension on the statistical evolution of the ideal microcrack system are discussed. First, a general theoretical formulation and an expression for the transition probability of extension process are presented, then the features of evolution in stochastic model are demonstrated by several numerical results and compared with that in deterministic model.

An Extension of Self-Organizing Maps to Categorical Data

Self-organizing maps (SOM) have been recognized as a powerful tool in data exploratoration, especially for the tasks of clustering on high dimensional data. However, clustering on categorical data is still a challenge for SOM. This paper aims to extend standard SOM to handle feature values of categorical type. A batch SOM algorithm (NCSOM) is presented concerning the dissimilarity measure and update method of map evolution for both numeric and categorical features simultaneously.

An extension of the two dimensional JKR theory to the case with a large contact width

In the Hertz and JKR theories, parabolic assumptions for the rounded profiles of the sphere or cylinder are adopted under the condition that the contact radius (width) should be very small compared to the radius of the sphere or cylinder. However, a large contact radius (width) is often found in experiments even under a zero external loading. We aim at extending the plane strain JKR theory to the case with a large contact width. The relation between the external loading and the contact width is given. Solutions for the Hertz, JKR and rounded-profile cases are compared and analyzed. It is found that when the ratio of a/R is approximately larger than about 0.4, the parabolic assumptions in the Hertz and JKR theories are no longer valid and the exact rounded profile function should be used.

Noninterferometric measurement of lead zirconate titanate inverse piezoelectric extension

A noncontacting and noninterferometric depth discrimination technique, which is based on differential confocal microscopy, was used to measure the inverse piezoelectric extension of a piezoelectric ceramic lead zirconate titanate actuator. The response characteristics of the actuator with respect to the applied voltage, including displacement, linearity, and hysteresis, were obtained with nanometer measurement accuracy. Errors of the measurement have been analyzed. (C) 2001 Society of Photo-Optical Instrumentation Engineers.