First-principles study on the structural and electronic properties of ultrathin ZnO nanofilms

First-principles calculations; ZnO nanofilms; Electronic properties; Quantum effects； NANOBELTS; NANORINGS; WURTZITE; ENERGY Abstract: Using first-principles density-functional calculations, we have studied the structural and electronic properties Of Ultrathin ZnO {0001} nanofilms. The structural parameters, the charge densities, band structures and density of states have been investigated. The results show that there are remarkable charge transfers from Zn to O atoms in the ZOO nanofilms. All the ZOO nanofilms exhibit direct wide band gaps compared with bulk counterpart, and the gap decreases with increased thickness of the nanofilms. The decreased band gap is associated with the weaker ionic bonding within layers and the less localization of electrons in thicker films. A staircase-like density of states occurs at the bottom of conduction band, indicating the two-dimensional quantum effects in ZnO nanofilms.

Effects of Sb, N, and period on the electronic properties of GaAs/GaInNAsSb superlattices

We have calculated the bond distributions and atom positions of GaAs/GalnNAsSb superlattices using Keating's semiempirical valence force field (VFF) model and Monte Carlo simulation. The electronic structures of the superlattices are calculated using folded spectrum method (FSM) combined with an empirical pseudopotential (EP) proposed by Williamson et al.. The effects of N and Sb on superlattice energy levels are discussed. We find that the deterioration of the optical properties induced by N can be explained by the localization of the conduction-band states around the N atom. The electron and hole effective masses of the superlattices are calculated and compared with the effective masses of the bulk GaAs and GaInAs.

Electronic properties of GaAs/GayIn1-yNxAs1-y-xSby superlattices

Using Keating's semiempirical valence force field model and Monte Carlo simulation, we calculate the bond distributions and atom positions of GaAs/GaInNAsSb superlattices. The electronic structures of the superlattices are calculated using the folded spectrum method combined with an empirical pseudopotential proposed by Williamson The effects of N and Sb on superlattice energy levels are discussed. The deterioration of the optical properties induced by N is explained by the localization of the conduction-band states around the N atom. The electron and hole effective masses of the superlattices are calculated and compared with the effective masses of the GaAs and GaInAs.

Electronic states and magnetotransport in quantum waveguides with nonuniform magnetic fields

The electronic states and magnetotransport properties of quantum waveguides (QW's) in the presence of nonuniform magnetic fields perpendicular to the QW plane are investigated theoretically. It is found that the magnetoconductance of those structures as a function of Fermi energy exhibits stepwise variation or square-wave-like oscillations, depending on the specific distributions (both in magnitude and direction) of nonuniform magnetic fields in QW's. We have investigated the dual magnetic strip structures and three magnetic strip structures. The character of the magnetotransport is closely related to the effective magnetic potential and the energy-dispersion spectrum of electron in the structures. It is found that dispersion relations seem to be combined by different sets of dispersion curves that belong to different individual magnetic subwaveguides. The magnetic effective potential leads to the coupling of states and the substantial distortion of the original dispersion curves at the interfaces in which the abrupt change of magnetic fields appears. Magnetic scattering states are created. Only in some three magnetic strip structures, these scattering states produce the dispersion relations with oscillation structures superimposed on the bulk Landau levels. It is the oscillatory behavior in dispersions that leads to the occurrence of square-wave-like modulations in conductance.

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.

Shear localization and recrystallization in dynamic deformation of 8090 Al-Li alloy

The microstructural evolution in localized shear deformation was investigated in an 8090 Al-Li alloy by split Hopkinson pressure bar (strain rate of approximately 10(3) s(-1)) at ambient temperature and 77 K. The alloy was tested in the peak-, over-, under-, and natural-aged conditions, that provide a wide range of microstructural parameters and mechanical properties. Two types of localized shear bands were distinguished by optical microscopy: the deformed shear band and the white-etching shear band. They form at different stages of deformation during localization. There are critical strains for the occurrence of deformed and white-etching localized shear deformation, at the imposed strain rate. Observations by transmission electron microscopy reveal that the white-etching bands contain fine equiaxed grains; it is proposed that they are the result of recrystallization occurring during localization. The deformed-type bands are observed after testing at 77 K in all heat treatment conditions, but they are not as well defined as those developed at ambient temperature. Cracking often occurs along the localized shear at ambient temperature. The decrement in temperature is favorable for the nucleation, growth and coalescence of the microcracks along the shear bands, inducing fracture.

Damage Localization, Sensitivity of Energy Release and the Catastrophe Transition

Large earthquakes can be viewed as catastrophic ruptures in the earth’s crust. There are two common features prior to the catastrophe transition in heterogeneous media. One is damage localization and the other is critical sensitivity; both of which are related to a cascade of damage coalescence. In this paper, in an attempt to reveal the physics underlying the catastrophe transition, analytic analysis based on mean-field approximation of a heterogeneous medium as well as numerical simulations using a network model are presented. Both the emergence of damage localization and the sensitivity of energy release are examined to explore the inherent statistical precursors prior to the eventual catastrophic rupture. Emergence of damage localization, as predicted by the mean-field analysis, is consistent with observations of the evolution of damage patterns. It is confirmed that precursors can be extracted from the time-series of energy release according to its sensitivity to increasing crustal stress. As a major result, present research indicates that the catastrophe transition and the critical point hypothesis (CPH) of earthquakes are interrelated. The results suggest there may be two cross-checking precursors of large earthquakes: damage localization and critical sensitivity.

Shear Localization In Dynamic Deformation: Microstructural Evolution

Investigations made by the authors and collaborators into the microstructural aspects of adiabatic shear localization are critically reviewed. The materials analyzed are low-carbon steels, 304 stainless steel, monocrystalline Fe-Ni-Cr, Ti and its alloys, Al-Li alloys, Zircaloy, copper, and Al/SiCp composites. The principal findings are the following: (a) there is a strain-rate-dependent critical strain for the development of shear bands; (b) deformed bands and white-etching bands correspond to different stages of deformation; (c) different slip activities occur in different stages of band development; (d) grain refinement and amorphization occur in shear bands; (e) loss of stress-carrying capability is more closely associated with microdefects rather than with localization of strain; (f) both crystalline rotation and slip play important roles; and (g) band development and band structures are material dependent. Additionally, avenues for new research directions are suggested.

Evolution of thermoplastic shear localization and related microstructures in Awl/SiCp composites under dynamic compression

The localized shear deformation in the 2024 and 2124 Al matrix composites reinforced with SiC particles was investigated with a split Hopkinson pressure bar (SHPB) at a strain rate of about 2.0x10(3) s(-1). The results showed that the occurrence of localized shear deformation is sensitive to the size of SiC particles. It was found that the critical strain, at which the shear localization occurs, strongly depends on the size and volume fraction of SiC particles. The smaller the particle size, the lower the critical strain required for the shear localization. TEM examinations revealed that Al/SiCp interfaces are the main sources of dislocations. The dislocation density near the interface was found to be high and it decreases with the distance from the particles. The Al matrix in shear bands was highly deformed and severely elongated at low angle boundaries. The Al/SiCp interfaces, particularly the sharp corners of SiC particles, provide the sites for microcrack initiation. Eventual fracture is caused by the growth and coalescence of microcracks along the shear bands. It is proposed that the distortion free equiaxed grains with low dislocation density observed in the center of shear band result from recrystallization during dynamic deformation.

Damage evaluation and damage localization of rock

Knowledge of damage accumulation and corresponding failure evolution are prerequisite for effective maintenance of civil engineering so as to avoid disaster. Based on statistical mesoscopic damage mechanics, it was revealed that there are three stages in the process of deformation, damage and failure of multiscale heterogeneous elastic-brittle medium. These are uniformly distributed damage, localized damage and catastrophic failure. In order to identify the transitions from scattering damage to macroscopically localized one, a condition for damage localization was given. The experiments of rock under uniaxial compression with the aid of observations of acoustic emission and speckle correlation do support the concept of localization. This provides a potential approach to properly evaluate damage accumulation in practice. In addition, it is found in the experiments that catastrophic failure displays critical sensitivity. This gives a helpful clue to the prediction of catastrophic failure. (C) 2004 Elsevier Ltd. All rights reserved.

Relationship between strain localization and catastrophic rupture

In order to explore a prior warning to catastrophic rupture of heterogeneous media, like rocks, the present study investigates the relationship between surface strain localization and catastrophic rupture. Instrumented observations on the evolution of surface strain field and the catastrophic rupture of a rock under uniaxial compression were carried out. It is found that the evolution of surface strain field displays two phases: at the early stage, the strain field keeps nearly uniform with weak fluctuations increasing slowly; but at the stage prior to catastrophic rupture, a certain accelerating localization develops and a localized zone emerges. Based on the measurements, an analysis was performed with local mean-field approximation. More importantly, it is found that the scale of localized zone is closely related to the catastrophic rupture strain and the rupture strain can be calculated in accord with the local-mean-field model satisfactorily. This provides a possible clue to the forecast of catastrophic rupture. (c) 2007 Elsevier Ltd. All rights reserved.

A modified split hopkinson torsional bar in studying shear localization

A modified split Hopkinson torsional bar (SHTB) is introduced to eliminate the effect of the loading reverberation of the standard SHTB on the study of evolution of shear localization. The effect, the cause and the method by which to eliminate loading wave reverberation are carefully analysed and discussed. By means of the modified apparatus, the post-mortem observation of tested specimens can provide data on actual evolution of micro-structure and micro-damage during shear localization. Some test results of shear banding conducted with this apparatus support the use of the modified design. Moreover, the modification makes possible the correlation of evolving micro-structures to the transient shear stress-strain recording.

Characteristics and microstructure in the evolution of shear localization in ti-6al-4v alloy

A new interrupting method was proposed and the split Hopkinson torsional bar (SHTB) was modified in order to eliminate the effect of loading reverberation on post-mortem observations. This makes the comparative study of macro- and microscopic observations on tested materials and relevant transient measurement of tau - gamma curve possible. The experimental results of the evolution of shear localization in in Ti-6Al-4V alloy studied with the modified SHTB are reported in the paper. The collapse of shear stress seems to be closely related to the appearance of a certain critical coalescence of microcracks. The voids may form within the localized shear zone at a quite early stage. Finally, void coalescence results in elongated cavities and their extension leads to fracture along the shear band.

Microstructure of shear localization in low-carbon ferrite pearlite steel

A study has been made of the microstructure of the thermally assisted band in a low carbon ferrite-pearlite steel, resulting from high speed torsional testing with an average strain rate of about 1500 s−1. Metallographic examination showed that there are several fine shear bands distributed over a deformed region (the gauge length of the specimen). The width of these bands is estimated to be of the order of magnitude of 50 μm, and the spacing between them is roughly about 100 μm. Detailed scanning electron microscopy studies indicate that damage of the microstructure within the band is very apparent, as evidenced by microcrack initiation and coalescence along the shear deformation band. However, there is no evidence that the material in the band had become microcrystalline or non-crystalline.