Effects of Microstructural Heterogeneity on the Spallation Behavior of Materials

It is of utmost importance to understand the spallation behaviour of heterogeneous materials. In this paper, a driven nonlinear threshold model with stress fluctuation is presented to study the effects of microstructural heterogeneity on continuum damage evolution. The spallation behavior of heterogeneity material is analyzed with this model. The heterogeniety of mesoscopic units is characterized in terms of Weibull modulus m of strength distibution and stress fluctuation parameter k. At high stress, the maximum damage increases with m; while at low stress, the maximum damage decreases. In addition, for low stress, severe stress fluctuation causes higher damage; while for high stress, causes lower damage.

Spallation analysis with a closed trans-scale formulation damage evolution

A closed, trans-scale formulation of damage evolution based on the statistical microdamage mechanics is summarized in this paper. The dynamic function of damage bridges the mesoscopic and macroscopic evolution of damage. The spallation in an aluminium plate is studied with this formulation. It is found that the damage evolution is governed by several dimensionless parameters, i.e., imposed Deborah numbers De* and De, Mach number M and damage number S. In particular, the most critical mode of the macroscopic damage evolution, i.e., the damage localization, is deter-mined by Deborah number De+. Deborah number De* reflects the coupling and competition between the macroscopic loading and the microdamage growth. Therefore, our results reveal the multi-scale nature of spallation. In fact, the damage localization results from the nonlinearity of the microdamage growth. In addition, the dependence of the damage rate on imposed Deborah numbers De* and De, Mach number M and damage number S is discussed.

Experimental Evidence of Critical Sensitivity in Catastrophe

The paper presents an experimental study on critical sensitivity in rocks. Critical sensitivity means that the response of a system to external controlling variable may become significantly sensitive as the system approaches its catastrophic rupture point. It is found that the sensitivities measured by responses on three scales (sample scale, locally macroscopic scales and mesoscopic scale) display increase prior to catastrophic transition point. These experimental results do support the concept that critical sensitivity might be a common precursory feature of catastrophe. Furthermore, our previous theoretical model is extended to explore the fluctuations in critical sensitivity in the rock tests.

Damage evolution, localization and failure of solids subjected to impact loading

In order to reveal the underlying mesoscopic mechanism governing the experimentally observed failure in solids subjected to impact loading, this paper presents a model of statistical microdamage evolution to macroscopic failure, in particular to spallation. Based on statistical microdamage mechanics and experimental measurement of nucleation and growth of microcracks in an Al alloy subjected to plate impact loading, the evolution law of damage and the dynamical function of damage are obtained. Then, a lower bound to damage localization can be derived. It is found that the damage evolution beyond the threshold of damage localization is extremely fast. So, damage localization can serve as a precursor to failure. This is supported by experimental observations. On the other hand, the prediction of failure becomes more accurate, when the dynamic function of damage is fitted with longer experimental observations. We also looked at the failure in creep with the same idea. Still, damage localization is a nice precursor to failure in creep rupture.

The development of an inhomogeneous damage field in an elastic-plastic model

By making use of the evolution equation of the damage field as derived from the statistical mesoscopic damage theory, we have preliminarily examined the inhomogeneous damage field in an elastic-plastic model under constant-velocity tension. Three types of deformation and damage field evolution are presented. The influence of the plastic matrix is examined. It seems that matrix plasticity may defer the failure due to damage evolution. A criterion for damage localization is consistent with the numerical results.

等离子体喷涂涂层细观结构与工艺相关性研究

采用改进的颗粒沉积模型和一种新建议的循环算法，利用数值方法模拟了等离子体喷涂中涂层的生长过程及涂层的细观结构。数值模拟，主要包括了陶瓷液滴的高速变形与凝固、涂层材料的堆积、涂层中细胞空洞的形成与温度场的迭代计算等过程。研究结果表明，涂层中孔隙率的分布与一些关键工艺参数和基底表面状态等有关，液态陶瓷颗粒的直径和飞行速度的加大会引起涂层内孔隙率的增加，而基体温度和表面粗糙度的升高则有利于提高涂层的致密度。本文的研究结果将有助于定量或半定量地优化选取工艺参数以便获得所需的涂层结构和改善涂层的力学性能。

Dynamic function of damage and its implications

Dynamic function of damage is the key to the problem of damage evolution of solids. In order to understand it, one must understand its mesoscopic mechanisms and macroscopic formulation. In terms of evolution equation of microdamage and damage moment, a dynamic function of damage is strictly defined. The mesoscopic mechanism underlying self-closed damage evolution law is investigated by means of double damage moments. Numerical results of damage evolution demonstrate some common features for various microdamage dynamics. Then, the dynamic function of damage is applied to inhomogeneous damage field. In this case, damage evolution rate is no longer equal to the dynamic function of damage. It is found that the criterion for damage localization is closely related to compound damage. Finally, an inversion of damage evolution to the dynamic function of damage is proposed.

Graphite intercalation compounds under pressure

Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of C$_6$Ca under pressure. As well as a range of buckled structures, which are energetically competitive over an intermediate range of pressures, we show that the high pressure system ($\gtrsim 18$ GPa) is unstable towards the formation of a novel class of layered structures, with the most stable compound involving carbon sheets containing five- and eight-membered rings. As well as discussing the energetics of the different classes of low enthalpy structures, we comment on the electronic structure of the high pressure compound and its implications for superconductivity.

Evaluation of termination techniques for 4H-SiC PiN diodes and trench JFETs

An investigation concerning suitable termination techniques for 4H-SiC trench JFETs is presented. Field plates, p+ floating rings and junction termination extension techniques are used to terminate 1.2kV class PiN diodes. The fabricated PiN diodes evaluated here have a similar design to trench JFETs. Therefore, the conclusions for PiN diodes can be applied to JFET structures as well. Numerical simulations are also used to illustrate the effect of the terminations on the diodes' blocking mode behaviour.

Weibull modulus for diverse strength due to sample-specificity

By sample specificity it is meant that specimens with the same nominal material parameters and tested under the same environmental conditions may exhibit different behavior with diversified strength. Such an effect has been widely observed in the testing of material failure and is usually attributed to the heterogeneity of material at the mesoscopic level. The degree with which mesoscopic heterogeneity affects macroscopic failure is still not clear. Recently, the problem has been examined by making use of statistical ensemble evolution of dynamical system and the mesoscopic stress re-distribution model (SRD). Sample specificity was observed for non-global mean stress field models, such as the duster mean field model, stress concentration at tip of microdamage, etc. Certain heterogeneity of microdamage could be sensitive to particular SRD leading to domino type of coalescence. Such an effect could start from the microdamage heterogeneity and then be magnified to other scale levels. This trans-scale sensitivity is the origin of sample specificity. The sample specificity leads to a failure probability Phi (N) with a transitional region 0 < (N) < 1, so that globally stable and catastrophic modes could co-exist. It is found that the scatter in strength can fit the Weibull distribution very well. Hence, the Weibull modulus is indicative of sample specificity. Numerical results obtained from the SRD for different non-global mean stress fields show that Weibull modulus increases with increasing sample span and influence region of microdamage.

Weak Zone Related Seismic Cycles in Progressive Failure Leading to Collapse in Brittle Crust

Until quite recently our understanding of the basic mechanical process responsible for earthquakes and faulting was not well known. It can be argued that this was partly a consequence of the complex nature of fracture in crust and in part because evidence of brittle phenomena in the natural laboratory of the earth is often obliterated or obscured by other geological processes. While it is well understood that the spatial and temporal complexity of earthquakes and the fault structures emerge from geometrical and material built-in heterogeneities, one important open question is how the shearing becomes localized into a band of intense fractures. Here the authors address these questions through a numerical approach of a tectonic plate by considering rockmass heterogeneity both in microscopic scale and in mesoscopic scale. Numerical simulations of the progressive failure leading to collapse under long-range slow driving forces in the far-field show earthquake-like rupture behavior. $En Echelon$ crack-arrays are reproduced in the numerical simulation. It is demonstrated that the underlying fracturing induced acoustic emissions (or seismic events) display self-organized criticality------from disorder to order. The seismic cycles and the geometric structures of the fracture faces, which are found greatly depending on the material heterogeneity (especially on the macroscopic scale), agree with that observed experimentally in real brittle materials. It is concluded that in order to predict a main shock, one must have extremely detailed knowledge on very minor features of the earth's crust far from the place where the earthquake originated. If correct, the model proposed here seemingly provides an explanation as to why earthquakes to date are not predicted so successfully. The reason is not that the authors do not understand earthquake mechanisms very well but that they still know little about our earth's crust.

Doping mechanism in tetrahedral amorphous carbon

Doping in hydrogenated amorphous silicon occurs by a process of an ionised donor atom partially compensated by a charged dangling bond. The total energies of various dopant and dopant/bonding combinations are calculated for tetrahedral amorphous carbon. It is found that charged dangling bonds are less favoured because of the stronger Coulombic repulsion in ta-C. Instead the dopants can be compensated by weak bond states in the lower gap associated with odd-membered π-rings or odd-numbered π-chains. The effect is that the doping efficiency is low but there are not charged midgap recombination centres, to reduce photoconductivity or photoluminescence with doping, as occurs in a-Si:H.

Doping mechanism in tetrahedral amorphous carbon

Doping in hydrogenated amorphous silicon occurs by a process of an ionized donor atom partially compensated by a charged dangling bond. The total energies of various dopant and dopant/bonding combinations are calculated for tetrahedral amorphous carbon. It is found that charged dangling bonds are less favored because of the stronger Coulombic repulsion in ta-C. Instead the dopants can be compensated by weak bond states in the lower gap associated with odd-membered π-rings or odd-numbered π-chains. The effect is that the doping efficiency is low but there are not charged midgap recombination centres, to reduce photoconductivity or photoluminescence with doping, as occurs in a-Si:H.

Surface atomic properties of tetrahedral amorphous carbon

The surface energy and surface atomic structure of tetrahedral amorphous carbon has been calculated by an ab-initio method. The surface atoms are found to reconstruct into sp2 sites often bonded in graphitic rings. Placing the dangling bonds on adjacent surface atoms lower their energy by π-bonding and this is the source of the low surface energy. The even lower surface energy of hydrogenated amorphous carbon (a-C:H) is due to the hydrogenation of all broken surface bonds. © 2005 Elsevier B.V. All rights reserved.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by “GAMESS”, and the rest atoms are treated as MM part calculated by “TINKER”. The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with theQMpart with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(1 0 0) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the imidazole rings are attached to the substrate more tightly than other bases in this peptide.