Atomistic simulations of crack nucleation and intergranular fracture in bulk nanocrystalline nickel

We report large scale molecular dynamics simulations of dynamic cyclic uniaxial tensile deformation of pure, fully dense nanocrystalline Ni, to reveal the crack initiation, and consequently intergranular fracture is the result of coalescence of nanovoids by breaking atomic bonds at grain boundaries and triple junctions. The results indicate that the brittle fracture behavior accounts for the transition from plastic deformation governed by dislocation to one that is grain-boundary dominant when the grain size reduces to the nanoscale. The grain-boundary mediated plasticity is also manifested by the new grain formation and growth induced by stress-assisted grain-boundary diffusion observed in this work. This work illustrates that grain-boundary decohesion is one of the fundamental deformation mechanisms in nanocrystalline Ni.

薄膜材料对TiO2基薄膜激光损伤阈值的影响

abstract {The optical property, structure, surface properties (roughness and defect density) and laser-induced damage threshold (LIDT) of TiO₂ films deposited by electronic beam (EB) evaporation of TiO₂ (rutile), TiO₂ (anatase) and TiO₂ + Ta₂O₅ composite materials are comparatively studied. All films show the polycrystalline anatase TiO₂ structure. The loose sintering state and phase transformation during evaporating TiO₂ anatase slice lead to the high surface defect density, roughness and extinction coefficient, and low LIDT of films. The TiO₂ + Ta₂O₅ composite films have the lowest extinction coefficient and the highest LIDT among all samples investigated. Guidance of selecting materials for high LIDT laser mirrors is given.}

Dislocation nucleation governed softening and maximum strength in nano-twinned metals

In conventional metals, there is plenty of space for dislocations-line defects whose motion results in permanent material deformation-to multiply, so that the metal strengths are controlled by dislocation interactions with grain boundaries(1,2) and other obstacles(3,4). For nano-structured materials, in contrast, dislocation multiplication is severely confined by the nanometre-scale geometries so that continued plasticity can be expected to be source-controlled. Nano-grained polycrystalline materials were found to be strong but brittle(5-9), because both nucleation and motion of dislocations are effectively suppressed by the nanoscale crystallites. Here we report a dislocation-nucleation-controlled mechanism in nano-twinned metals(10,11) in which there are plenty of dislocation nucleation sites but dislocation motion is not confined. We show that dislocation nucleation governs the strength of such materials, resulting in their softening below a critical twin thickness. Large-scale molecular dynamics simulations and a kinetic theory of dislocation nucleation in nano-twinned metals show that there exists a transition in deformation mechanism, occurring at a critical twin-boundary spacing for which strength is maximized. At this point, the classical Hall-Petch type of strengthening due to dislocation pile-up and cutting through twin planes switches to a dislocation-nucleation-controlled softening mechanism with twin-boundary migration resulting from nucleation and motion of partial dislocations parallel to the twin planes. Most previous studies(12,13) did not consider a sufficient range of twin thickness and therefore missed this strength-softening regime. The simulations indicate that the critical twin-boundary spacing for the onset of softening in nano-twinned copper and the maximum strength depend on the grain size: the smaller the grain size, the smaller the critical twin-boundary spacing, and the higher the maximum strength of the material.

Synthesis and photoluminescence of the Y2O3 : Eu3+ phosphor nanowires in AAO template

The monodisperse array and nanowires Of Y2O3:Eu3+ phosphor were synthesized using anodic aluminum oxide (AAO) template by sol-gel method. Scanning electron microscope (SEM) images indicated that Y2O3:Eu3+ nanowires are parallelly arranged, all of which are in uniform diameter of about 50 nm. The high-magnification SEM image showed that each nanowire is composed of a lot of agglutinating particles. The patterns of selected-area electron diffraction confirmed that Y2O3:EU3+ nanowires mainly consist of polycrystalline materials. Excitation and emission spectra Of Y2O3:E U3+/AAO composite films were measured. The characteristic red emission peak of EU3+ ion attributed to D-5(0)-->F-7(2) transition in Y2O3:EU3+/AAO nanowires broadened its halfwidth.

Polycrystalline silicon films prepared by improved pulsed rapid thermal annealing

An improved pulsed rapid thermal annealing (PRTA) has been used for the solid-phase crystallization (SPC) of a-Si films prepared by PECVD. The SPC can be completed with time-temperature budgets such as 10 cycles of 60-s 550 degrees C thermal bias/1-s 850 degrees C thermal pulse. The microstructure and surface morphology of the crystallized films are investigated by X-ray diffraction (XRD). The results indicate that this PRTA is a suitable post-crystallization technique for fabricating large-area poly-Si films on low-cost substrate. (C) 2000 Elsevier Science B.V. All rights reserved.

Heavily doped polycrystalline 3C-SiC growth on SiO2/Si(100) substrates for resonator applications

3C-SiC is a promising material for the development of microelectromechanical systems (MEMS) applications in harsh environments. This paper presents the LPCVD growth of heavily nitrogen doped polycrystalline 3C-SiC films on Si wafers with 2.0 mu m-thick silicon dioxide (SiO2) films for resonator applications. The growth has been performed via chemical vapor deposition using SiH4 and C2H4 precursor gases with carrier gas of H-2 in a newly developed vertical CVD chamber. NH3 was used as n-type dopant. 3C-SiC films were characterized by scanning electron microscopy (SEM), x-ray diffraction (XRD), x-ray photoelectron spectroscopy (XPS), secondary ion mass spectroscopy (SIMS), and room temperature Hall Effect measurements. It was shown that there is no voids at the interface between 3C-SiC and SiO2. Undoped 3C-SiC films show n-type conduction with resisitivity, Hall mobility, and carrier concentration at room temperature of about 0.56 Omega center dot cm, 54 cm(2)/Vs, and 2.0x 10(17) cm(-3), respectively. The heavily nitrogen doped polycrystalline 3C-SiC with the resisitivity of less than 10(-3) Omega center dot cm was obtained by in-situ doping. Polycrystalline SiC resonators have been fabricated preliminarily on these heavily doped SiC films with thickness of about 2 mu m. Resonant frequency of 49.1 KHz was obtained under atmospheric pressure.

Polycrystalline silicon thin films and solar cells prepared by rapid thermal CVD

Polycrystalline silicon (poly-Si) films(similar to 10 mu m) were grown from dichlorosilane by a rapid thermal chemical vapor deposition (RTCVD) technique, with a growth rate up to 100 Angstrom/s at the substrate temperature (T-s) of 1030 degrees C. The average grain size and carrier mobility of the films were found to be dependent on the substrate temperature and material. By using the poly-Si films, the first model pn(+) junction solar cell without anti-reflecting (AR) coating has been prepared on an unpolished heavily phosphorus-doped Si wafer, with an energy conversion efficiency of 4.54% (AM 1.5, 100 mW/cm(2), 1 cm(2)).

Structural properties of polycrystalline silicon films formed by pulsed rapid thermal processing

A novel pulsed rapid thermal processing (PRTP) method has been used for realizing the solid-phase crystallization of amorphous silicon films prepared by PECVD. The microstructure and surface morphology of the crystallized films are investigated by X-ray diffraction (XRD) and atomic force microscopy (AFM). The results indicate that this PRTP is a suitable post-crystallization technique for fabricating large-area polycrystalline silicon films with good structural qualities such as large grain size, small lattice microstain and smooth surface morphology on low-cost substrate.

Aluminum induced crystallization of strongly (111) oriented polycrystalline silicon thin film and nucleation analysis

A polycrystalline silicon thin film was fabricated on glass substrate by means of aluminum induced crystallization (AIC). Al and alpha-Si layers were deposited by magnetron sputtering respectively and annealed at 480A degrees C for 1 h to realize layer exchange. The polycrystalline silicon thin film was continuous and strongly (111) oriented. By analyzing the structure variation of the oxidation membrane and lattice mismatch between gamma-Al2O3 and Si, it was concluded that aluminum promoted the formation of (111) oriented silicon nucleus by controlling the orientation of gamma-Al2O3, which was formed at the early stage of annealing.

Surface potential images of polycrystalline organic semiconductors obtained by Kelvin probe force microscopy

P-type copper phthalocyanine (CuPc) and n-type hexadecafluorophthalocyanina-tocopper (F16CuPc) polycrystalline films were investigated by Kelvin probe force microscopy (KPFM). Topographic and corresponding surface potential images are obtained simultaneously. Surface potential images are related with the local work function of crystalline facets and potential barriers at the grain boundaries (GBs) in organic semiconductors. Based on the spatial distribution of surface potential at GBs, donor- and acceptor-like trapping states in the grain boundaries (GBs) of p-CuPc and n-F16CuPc films are confirmed respectively.

Synthesis of polycrystalline nanotubular Bi2Te3

Polycrystalline nanotubular Bi2Te3 could be prepared via a high-temperature solution process using nanoscale tellurium, decomposed from trioctylphosphine oxide (TOPO) extracted tellurium species (Te-TOPO), as sacrificial template. The formation of such tubular structure is believed to be the result of outward diffusion of Te during the alloying process. The electrical properties (Seebeck coefficient and electrical conductivity) of the polycrystalline nanotubular Bi2Te3 have been studied and the experimental results show that the electrical conductivity is approximately three orders of magnitude smaller than bulk bismuth telluride materials mainly due to the much larger resistance brought by the insufficient contact between the nanotubular structures.

High mobility vanadyl-phthalocyanine polycrystalline films for organic field-effect transistors

The organic films of vanadyl-phthalocyanine (VOPc) compounds showed weak epitaxy growth (WEG) behavior on thin ordered para-sexiphenyl (p-6P) layer with high substrate temperature. The WEG of VOPc molecules standing up on the p-6P layer leaded to high in-plane orientation and their layer-by-layer growth behavior. In consequence, high quality VOPc films were obtained, which were consisted of lamellar crystals. Organic field-effect transistors with VOPc/p-6P films as active layers realized high mobility of above 1 cm(2)/V s. This result indicated that nonplanar compounds can obtain a device performance better than planar compounds, therefore, it may provide a rule to find disklike organic semiconductor materials.

Low-compressibility and hard materials ReB2 and WB2: Prediction from first-principles study

First-principle calculations are performed to investigate the structural, elastic, and electronic properties of ReB2 and WB2. The calculated equilibrium structural parameters of ReB2 are consistent with the available experimental data. The calculations indicate that WB2 in the P6(3)/mmc space group is more energetically stable under the ambient condition than in the P6/mmm. Based on the calculated bulk modulus, shear modulus of polycrystalline aggregate, ReB2 and WB2 can be regarded as potential candidates of ultra-incompressible and hard materials. Furthermore, the elastic anisotropy is discussed by investigating the elastic stiffness constants. Density of states and electron density analysis unravel the covalent bonding between the transition metal atoms and the boron atoms as the driving force of the high bulk modulus and high shear modulus as well as small Poisson's ratio.

A meso elastoplastic constitutive model for polycrystalline metals based on equivalent slip systems with latent hardening

A meso material model for polycrystalline metals is proposed, in which the tiny slip systems distributing randomly between crystal slices in micro-grains or on grain boundaries are replaced by macro equivalent slip systems determined by the work-conjugate principle. The elastoplastic constitutive equation of this model is formulated for the active hardening, latent hardening and Bauschinger effect to predict macro elastoplastic stress-strain responses of polycrystalline metals under complex loading conditions. The influence of the material property parameters on size and shape of the subsequent yield surfaces is numerically investigated to demonstrate the fundamental features of the proposed material model. The derived constitutive equation is proved accurate and efficient in numerical analysis. Compared with the self-consistent theories with crystal grains as their basic components, the present theory is much simpler in mathematical treatment.

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.