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Although XLPE cables are widely used in power transmission and distribution systems, their insulating properties are susceptible to degradation due to thermal aging. In order to clarify the influence law of the thermal aging process on the structural and dielectric properties of XLPE cables, this paper investigates the thermal aging characteristics of XLPE cables by using polarization and depolarization current measurement. Results show that when the XLPE cable is aged at 140 °C, the crystallinity of the insulation layer appears to increase and then decrease. With the increase in aging time, micron-sized microvoids appear on the surface of the XLPE. At the same time, the DC conductivity and 0.1 Hz dielectric loss factor of the insulating layer increase with the aging time. The average DC conductivity increased from 2.26 × 10−16 S/m for new cables to 4.47 × 10−16 S/m after aging for 432 h, while the dielectric loss increased from 0.11% to 0.42%. The polarization characteristics of thermal-aged cables were further analyzed using the extended Debye model. Results indicate that the time constant of the third branch of the model increased significantly with increasing aging time. A correspondence between this parameter and the thermal aging time of the cable was established. Thermal aging can damage the crystalline structure of XLPE, so that the number of interfaces between the crystalline and amorphous regions of the material increases, resulting in structural damages and a decline in the dielectric properties of the cable insulation. [ABSTRACT FROM AUTHOR]

Nanofibrillated cellulose (NFC) consists of ultrafine cellulose structures in which the fibrils can have widths in the range from about 5 to 100 nm. NFC has been studied and developed in the paper industry, using bleached pulp from wood as the raw material. One of the issues in the application of NFC is their heat resistance to thermal degradation. The production process of NFC results in a decrease in their pyrolysis temperature during the nanofibrillation of bleached pulp; however, the details behind the reason and mechanisms are still unclear. In this study, NFC was prepared from bleached hardwood and softwood pulp by mechanical nanofibrillation using a grinder, and the pyrolysis behavior was investigated. For both bleached pulps, a decrease in the pyrolysis temperature was observed after nanofibrillation. The results suggest that the decrease in the pyrolysis temperature from nanofibrillation is not due to damage of the crystalline cellulose by nano fibrillation, but the damage of the hemicellulose components in the surface of the cellulose microfibrils or the interface between the crystalline cellulose and hemicellulose. If the hemicellulose on the surface of crystalline cellulose could be removed from the NFC, then the decrease in the pyrolysis temperature could be suppressed. [ABSTRACT FROM AUTHOR]

Spherulite-related space–charge electret properties of polypropylene (PP) have been widely discussed in the past decades. In the present paper, a less-common crystalline structure in PP—transcrystalline PP—is studied regarding its electret behavior in comparison with the typical spherulitic morphology. Polarized light microscopy and differential scanning calorimetry were employed to characterize the crystallite types and crystallinities of transcrystalline and spherulitic PP. Their electret functionality is investigated by means of thermally stimulated discharge experiments, where the cross-over phenomenon is observed on transcrystalline PP films, whereas surface-potential saturation and undercharging on the surface occur on the spherulitic samples. Besides, an asymmetrical behavior of positive and negative surface-charge stabilities is found on PP with spherulites, the negatively charged spherulitic surfaces show a better charge stability. It is shown that PP electrets are very sensitive to changes in the microscopic crystalline structures and their interfaces as well as in the molecular conformations controlled through adjustments of the respective processing steps. In addition, surface and bulk nanocomposites of PP or low-density polyethylene with inorganic particles are included in the comparison. In view of recent developments in the areas of PP-based electret-fiber filters and cellular-foam ferroelectrets, the observed changes in the charge-storage properties may have particular relevance, as the required film, fiber, or foam processing might significantly modify crystalline morphologies and nano-scale interfaces in PP electrets. Limitations in the charge-storage capabilities of interface structures may also be of interest in the context of high-voltage electrical-insulation materials where reduced space–charge accumulation and slightly increased charge transport can be advantageous. [ABSTRACT FROM AUTHOR]

[Display omitted] • Crystalline Ni(OH) 2 /Amorphous NiMoS electrocatalyst were designed and synthesized by two-step hydrothermal process. • The as-obtained material shows excellent hydrogen evolution over all pH ranges. • The synergistic mechanism and the role of crystalline Ni(OH) 2 and amorphous NiMoS was elucidated. Designing and fabricating efficient electrocatalysts is a practical step toward the commercial application of the efficient hydrogen evolution reaction (HER) over all pH ranges. Herein, novel Ti@Ni(OH) 2 -NiMoS heterostructure with interface between crystalline Ni(OH) 2 and amorphous NiMoS was rationally designed and fabricated on Ti mesh (denoted as Ti@Ni(OH) 2 -NiMoS). Acid etching and calcination experiments helped in accurate elucidation of the synergistic mechanism as well as the vital role on crystalline Ni(OH) 2 and amorphous NiMoS. In acidic solutions, the HER performance of Ti@Ni(OH) 2 -NiMoS was mainly attributed to the amorphous NiMoS. In neutral, alkaline, and natural seawater solutions, the HER performance was mainly determined by the synergistic interface behaviors between the Ni(OH) 2 and NiMoS. The crystalline Ni(OH) 2 accelerated water dissociation kinetics, while the amorphous NiMoS provided abundant active sites and allowed for fast electron transfer rates. To deliver current densities of 10 mA·cm−2 in acidic, neutral, alkaline, and natural seawater solutions, the Ti@Ni(OH) 2 -NiMoS required overpotentials of 138, 198, 180 and 371 mV, respectively. This paper provides general guidelines for designing efficient electrocatalyst with crystalline/amorphous interfaces for efficient hydrogen evolution over all-pH ranges. [ABSTRACT FROM AUTHOR]

[Display omitted] • The crystallization process of amorphous YAG oxide is investigated from an atomic point of view. • The crystallization proceeds on the surface and interior of the amorphous YAG separately, and which show the preferential crystallization of the surface atoms. • Some atoms in the amorphous phase were controlled by the periodic potential field of the crystal atoms and produced dynamically changing semi-ordered structures at the amorphous/crystalline interface with mainly concentrated within 1–2 nm from the interface. The transformation from amorphous materials to crystals and the corresponding microscopic mechanism have become a research focus in materials science, condensed matter physics, and biophysics etc. In this paper, taking Y 3 Al 5 O 12 (YAG) as an example, the crystallization process of amorphous YAG oxide is investigated from an atomic point of view through the combination of spherical aberration-corrected transmission electron microscopy (SCTEM) with an in situ heating method, and the morphology and structural evolution of the surface and interface are explored. It is observed that the crystallization proceeds on the surface and interior of the amorphous YAG separately. Through atomic-scale imaging, it is determined that semi-ordered structures are formed in a few atomic layers at the amorphous/crystalline interface and that the structural transformation process from the amorphous to the semi-ordered state and then to the crystal structure may be the main reason for the multiple stages of the crystallization of amorphous oxides. This study demonstrates the mechanism of the amorphous-to-crystal transformation on the atomic scale and contributes to gaining a better understanding of the crystallization process of bulk oxides, especially complex metal oxides. [ABSTRACT FROM AUTHOR]

Quasiphase matching (QPM) is a widely used theory in crystal to analyze the character of second-harmonic generation (SHG) emitted from it. Based on the structural features of collagen type I, where the constituted fibrils in collagen function as a crystal which has the structure of two-dimensional (2D) quasicrystalline, in this paper, we use the QPM theory on collagen for SHG emission direction study under the excitation of laser light through a microscope. The effects of numerical aperture NA, as well as the structural parameters, such as QPM order (m,l) and collagen period a=d1+d2 associated with the fibrils diameter (d1), packing density and interfibrils structure (d2), etc., on SHG emission angle φ have been investigated. Our theoretical results show that collagen period a has threshold effect on φ to present forward or backward SHG emission and NA has minor influence on this threshold value a. Collagen period of a has more significant influence on SHG emission angle φ when a is smaller than the threshold value. In reality, we realize that diameter of collagen fibrils d1 plays a major role on forward or backward emission of SHG. Here, for example, (we assume d1=a/2), when d1≤95 nm [(m,l)=(1,0)], the backward SHG shows up at any magnitude of NA, while when d1≥150 nm [(m,l)=(1,0)], SHG presents forward emission feature under all circumstances. Between them, SHG emits from forward direction to backward direction as the increase in NA. The QPM order (m,l) has nonlinear impact on SHG emission angle φ and has different degrees of influence on different collagen period a. Our theoretical results are highly consistent with the experiments results demonstrated by other researchers and provide a proper explanation of the phenomenon of appreciable backward SHG signals appearing in collagen type I. Our established theoretical model of applying QPM theory in 2D quasicrystalline fibrils is therefore confirmed to be a suitable model for dealing with SHG in type I collagen. [ABSTRACT FROM AUTHOR]

In the effort to develop atomistic models capable of accurately describing nanoscale systems with complex interfaces, it has become clear that simple treatments with rigid charge distributions and dispersion coefficients selected to generate bulk properties are insufficient to predict important physical properties. The quantum Drude oscillator model, a system of one-electron pseudoatoms whose “pseudoelectrons” are harmonically bound to their respective “pseudonuclei,” is capable of treating many-body polarization and dispersion interactions in molecular systems on an equal footing due to the ability of the pseudoatoms to mimic the long-range interactions that characterize real materials. Using imaginary time path integration, the Drude oscillator model can, in principle, be solved in computer operation counts that scale linearly with the number of atoms in the system. In practice, however, standard expressions for the energy and pressure, including the commonly used virial estimator, have extremely large variances that require untenably long simulation times to generate converged averages. In this paper, low-variance estimators for the internal energy are derived, in which the large zero-point energy of the oscillators does not contribute to the variance. The new estimators are applicable to any system of harmonic oscillators coupled to one another (or to the environment) via an arbitrary set of anharmonic interactions. The variance of the new estimators is found to be much smaller than standard estimators in three example problems, a one-dimensional anharmonic oscillator and quantum Drude models of the xenon dimer and solid (fcc) xenon, respectively, yielding 2–3 orders of magnitude improvement in computational efficiency. [ABSTRACT FROM AUTHOR]

In this paper, the impact of iron contamination on the conversion efficiency of single-crystalline p-type silicon solar cells is investigated by means of the combination of numerical simulations and experimental data, taking into account the more recent results about the properties of iron in single-crystalline silicon. Numerical simulations highlight the fill factor losses due to the injection-level dependence of the bulk lifetime, which attenuates the decrease of the open circuit voltage and thus that of the solar cell conversion efficiency with iron concentration. Gettering and hydrogenation effects are quantified by means of experimental results obtained from voluntarily contaminated solar cells and integrated in the simulations. The results show that iron appears to be a metallic impurity rather well tolerated in p-type single-crystalline silicon solar cells, because its injection-level dependent bulk lifetime, like its abilities to be gettered and to be passivated by hydrogenation, limits its influence on the solar cell conversion efficiency. [ABSTRACT FROM AUTHOR]

Microstructures and mechanical properties of Ni matrix composites reinforced with amorphous SiO 2 particles by in-situ pyrolysis of polycarbosilane (PCS) coated on Ni powders were studied in this paper. The submicron spherical amorphous SiO 2 particles instead of traditional SiC uniformly distributing in the composites result from the generated silicon source by PCS pyrolysis combined with oxygen impurity in the preparation. The prepared composites achieve high yield strength, 172 MPa, and ultimate tensile strength, 494 MPa, as well as outstanding ductility, total elongation 28.4 %, which is improved 13.9 %, 50.6 % and 160.6 % compared with those for pure Ni samples, respectively. The effects of solid solution strengthening, grain refinement strengthening, reinforcement particle strengthening and dislocations behavior of at amorphous/crystalline interface on the combination of high strength and ductility of the composites were discussed. [Display omitted] • Amorphous SiO 2 reinforced Ni matrix composites were fabricated by in-situ pyrolysis of polycarbosilane coated on Ni powders. • Amorphous SiO 2 instead of crystalline SiC formed by the combination of silicon generated in the pyrolysis with oxygen. • The composites exhibit a combination of excellent tensile strength and ductility. [ABSTRACT FROM AUTHOR]

• • The large-sized 4H-SiC single crystals were grown via sublimation technique. • • Impact of crucible structure on growth behavior was systematically investigated. • • SiC crystal grown in specific crucible exhibits superior characteristics. Silicon carbide (SiC), as the wide bandgap semiconductor, has gradually attracted attention from investigators due to the excellent integrated performance, widely recognized as a revolution in the electronic devices. For these applications, it is crucial to prepare the high-quality SiC crystal ingot by optimizing growth parameters and crucible structures. In this study, the effect of TaC coating and graphite paper on the growth process of SiC ingot were investigated compared to the growth in conventional graphite crucible through modeling and experiment. We demonstrated that the grown crystal using TaC-coated graphite relay ring and graphite paper surrounded the inner wall of powder container shows the superior characteristics in terms of the crystalline perfection and interface shape. In addition, the new crucible structure can provide a low-cost solution to prepare SiC crystal ingot using PVT method. [ABSTRACT FROM AUTHOR]

[Display omitted] The CSL/DSCL model for interfaces in crystalline materials offers a unified framework to study interface dislocations in phase boundaries and disconnections in grain boundaries. The model relies on the existence of a coincidence relation between the two lattices that meet at an interface. The model's ability to quantitatively predict the thermodynamics and kinetics of interfaces has been demonstrated for a limited set of symmetric tilt grain boundaries (STGBs) in cubic materials and twin boundaries. However, the lack of a general framework of interface defects prevents its applicability to arbitrary rational boundaries. In this paper, we present a mathematical framework based on the Smith normal form (SNF) for integer matrices to study the bicrystallography of rational phase and grain boundaries. One of the main results of the paper is a constructive proof of the invariance of the coincident site lattice (CSL) under discrete relative displacements of the parent lattices (of possibly different kind) by a displacement shift complete lattice (DSCL) vector. In addition, we obtain necessary and sufficient conditions on two lattices, related by not only rotations but also lattice distortions, for the existence of a coincidence relation. We first apply these results to explore coincidence relations in arbitrary phase boundaries, and study interface dislocations. In particular, we demonstrate the framework for a phase boundary formed by a strained hexagonal lattice and a square lattice. As a second application, we show how to enumerate all possible (geometric) disconnection modes in arbitrary rational grain boundaries, including glide and non-glide modes in both STGBs and asymmetric-tilt grain boundaries (ATGBs). The constructive nature of the framework lends itself to an algorithmic implementation based exclusively on integer matrix algebra to construct all interfaces that admit CSLs up to a prescribed size, and determine disconnection modes in grain boundaries. We demonstrate the use of SNF bicrystallography on selected bicrystal misorientation axes/angles in face-centered cubic (fcc), body-centered cubic (bcc), and hexagonal (hex) lattices. [ABSTRACT FROM AUTHOR]

• Highlighting the immunity behavior of a-Si:H/c-Si solar cell against the interfacial defects. • Analytical modelling of the impact of a triangular texture morphology and a double antireflection coating layer. • Novel design criterion via Gray Wolf Optimization algorithm (GWO). In this paper, we present an analytical study of the impact of light trapping and multilayer antireflection coating (ARC) on the electrical characteristics of n(a-Si:H)/i(a-Si:H)/p(c-Si)/p+(C-Si) heterojunction solar cells with intrinsic thin layer (SHJ). The developed analytical model considers a triangular texture morphology of the solar cell top surface and a double ARC layer. This model serves as a fitness function to optimize the device reliability against the interfacial traps using Grey Wolf optimization approach (GWO). The optimized solar cell reveals a high short circuit current I SC = 47.9 mA, an open circuit voltage V OC = 0.56 V, fill factor FF = 74.72% and a conversion efficiency improvement in the order of 30% over conventional planar solar cells efficiency. Not only the optimized SHJ solar cell exhibits higher performance in terms of figure of merits, but also shows superior interfacial traps reliability at the amorphous/crystalline interface. This reliability enhancement is due to a better surface texture control and intrinsic thin film layer tuning provided by GWO approach. [ABSTRACT FROM AUTHOR]

ZSR-P loaded nano-TiO 2 composite photocatalysts (TiO 2 /ZSR-P) have been prepared by the sol–gel method using the by-product Zr-containing silica residue (ZSR) as precursors during the production process of zirconium oxychloride, the structure and properties of TiO 2 /ZSR-P were characterized in this paper. The results showed that the TiO 2 /ZSR-P composite photocatalysts were characterized by the uniform loading of nano-TiO 2 on the surface of amorphous SiO 2 particles in ZSR-P. TiO 2 and SiO 2 were combined by forming -Ti-O-Si- bonds at the interface and the crystalline structure of TiO 2 powders was identified a mixed phase of anatase and rutile, its loading amount was 17.14%, the particle size raged from 7 to 12 nm. The degradation rate of TiO 2 /ZSR-P to the concentration of 5 ppm and 10 ppm methyl orange solution reached 99.52% and 100% respectively after 140 min of ultraviolet irradiation, and it still maintained stable performance after repetitive-use of the catalyst for 4 times. [ABSTRACT FROM AUTHOR]

Molybdenum substitution by chromium in ZrCr 1-x NiMo x alloys produces the segregation of Zr x Ni y phases, ZrCr 2 and ZrMo 2 Laves phases as it was stated in Part I of this paper. In order to study the contribution of these phases in ZrCr 1-x NiMo x alloys performance, secondary Zr 9 Ni 11 and Zr 7 Ni 10 , together with ZrCr 2 and ZrMo 2 Laves phases were synthesized and their crystalline structures determined with XRD patterns. Zr 7 Ni 10 exhibits an orthorhombic structure, whereas Zr 9 Ni 11 depicts a tetragonal structure. ZrCr 2 presents a hexagonal structure (C14), while ZrMo 2 depicts a cubic structure (C15). ZrCr 2 shows zero discharge capacities, while ZrMo 2 exhibits a first capacity value of 245 mAh g −1 . Zr 9 Ni 11 and Zr 7 Ni 10 phases exhibit maximum discharge capacities of 119 and 157 mAh g −1 , respectively. Theoretical results show that the hydride stability for ZrCr 2 is larger than that for ZrMo 2 . However, the great hydrogen storage capacity yields a slower desorption kinetics since it requires a considerable de-hydrogenation energy. The opposite effect is observed for the proposed hexagonal structure ZrMo 2 . The 100% charge of the alloys shows different results for the hydrogen evolution reaction. Zr 7 Ni 10 phase depicts a better performance since the required potentials are lower than −1.05 V. There is a change in the rate determining step ( rds) from a chemical recombination of surface hydrogen (Tafel pathway) in Zr 7 Ni 10 to a fast first electron transfer (Volmer step) for Zr 9 Ni 11 . Thus, the rds is strongly affected by the type of secondary phase dominant in each sample, being Zr 7 Ni 10 the most favorable. [ABSTRACT FROM AUTHOR]

The North-South earthquake belt (NSEB) is one of the major earthquake regions in China. The studies of crustal structure play a great role in understanding tectonic evolution and in evaluating earthquake hazards in this region. However, some fundamental crustal parameters, especially crustal interface structure, are not clear in this region. In this paper, we reconstructed the crustal interface structure around the NSEB based on both the deep seismic sounding (DSS) data and the gravity data. We firstly reconstructed the crustal structure of crystalline basement (interface G), interface between upper and lower crusts (interface C) and Moho in the study area by compiling the results of 38 DSS profiles published previously. Then, we forwardly calculated the gravity anomalies caused by the interfaces G and C, and then subtracted them from the complete Bouguer gravity anomalies, yielding the regional gravity anomalies mainly due to the Moho interface. We then utilized a lateral-variable density interface inversion technique with constraints of the DSS data to invert the regional anomalies for the Moho depth model in the study area. The reliability of our Moho depth model was evaluated by comparing with other Moho depth models derived from other gravity inversion technique and receiver function analysis. Based on our Moho depth model, we mapped the crustal apparent density distribution in the study area for better understanding the geodynamics around the NSEB. [ABSTRACT FROM AUTHOR]

The orientation ratio (OR) is a key issue to achieve high density in longitudinal recording media. Recent recording media have seed layers which exclusively promote small grain growth of the recording layer. In this paper, the effect of seed layers on OR was investigated by the use of various seed materials deposited twice. OR tends to decrease as the thickness of the seed layer is increased; however, the degree of decrease is quite different with seed material. A seed material with small Young’s modulus is preferable for a large OR. These results suggest that OR depends on the interface stress which is relieved as seed layer thickness is increased. Moreover, the relation between the stress in the seed layer and OR was also considered with a multilayer model. [ABSTRACT FROM AUTHOR]

An analysis is presented of the new types of defects that can appear in crystalline structures where the positions of the atoms and the unit cell belong to the same -module, i.e. are irrational projections of an N > 3-dimensional ( N-D) lattice Λ as in the case of quasicrystals. Beyond coherent irrationally oriented twins already discussed in a previous paper [Quiquandon et al. (2016). Acta Cryst. A 72, 55-61], new two-dimensional translational defects are expected, the translation vectors of which, being projections of nodes of Λ, have irrational coordinates with respect to the unit-cell reference frame. Partial dislocations, called here module dislocations, are the linear defects bounding these translation faults. A specific case arises when the Burgers vector B is the projection of a non-zero vector of Λ that is perpendicular to the physical space. This new kind of dislocation is called a scalar dislocation since, because its Burgers vector in physical space is zero, it generates no displacement field and has no interaction with external stress fields and other dislocations. [ABSTRACT FROM AUTHOR]

In this paper, effect of emulsification processes on the properties of Pickering emulsions stabilized by organomontmorillonites (OMts) was studied. Results of micro-morphology and X-ray diffraction showed that the structure of OMt in emulsion depended on the emulsification processes and had an effect on the stability of emulsion. We propose a schematic diagram to reveal the relationship between emulsification processes-OMt laminates structure-stability of Pickering emulsion. In emulsion prepared by ultrasonic, OMt showed uniform dispersion, loose structure, and irregular crystalline. In emulsion prepared by vortex mixing method, OMt illustrated stacking and coagulation structure. In emulsion prepared by microwave method, OMt showed interacting structure and had a little interaction with oil/water interface, and thus the properties of emulsion prepared by microwave was weakly related to oil/water ratios. Emulsification processes had a profound effect on the structure of OMt and stability of Pickering emulsion, which can be used as a trigger to prepare emulsion for various applications. [ABSTRACT FROM AUTHOR]

Neutron total scattering of disordered crystalline materials provides direct experimental access to the local (short-range) structure. The ways in which this local structure agrees (or disagrees) with the long-range crystal structure can provide important insight into structure-property relationships. High-pressure neutron diffraction using a Paris-Edinburgh (P-E) pressure cell allows experimenters to explore the ways in which materials are affected by pressure, can reveal new synthetic routes to novel functional materials and has important applications in many areas, including geology, engineering and planetary science. However, the combination of these two experimental techniques poses unique challenges for both data collection and analysis. In this paper it is shown that, with only minor modifications to the standard P-E press setup, high-quality total scattering data can be obtained from crystalline materials in the gigapascal pressure regime on the PEARL diffractometer at ISIS. The quality of the data is assessed through the calculation of coordination numbers and the use of reverse Monte Carlo refinements. The time required to collect data of sufficient quality for detailed analysis is assessed and is found to be of the order of 8 h for a quartz sample. Finally, data from the perovskite LaCo0.35Mn0.65O3 are presented and reveal that PEARL total scattering data offer the potential of extracting local structural information from complex materials at high pressure. [ABSTRACT FROM AUTHOR]

The purpose of this paper is to present a new set of experimental results on the solubility of crystalline bayerite and gibbsite in caustic NaNO media ( I = 0.1-5 mol·kg) from 303 to 363 K, reflecting conditions in the high-level nuclear waste repository at the Hanford site in the USA. The resulting molal solubility constants, K , were combined with some previous literature values and modeled using the SIT and Pitzer ion-interaction models in order to provide a coherent internally-consistent set of data quantifying the thermodynamic dissolution behavior of these aluminum phases. The two models led to similar thermodynamic quantities compatible with those from previous studies for bayerite and gibbsite, and in both cases the differences in the ion-interaction parameters could be taken as being temperature independent. [ABSTRACT FROM AUTHOR]

This paper reports recent theoretical perspectives and experimental results on microstructural evolution during sintering in terms of the interface structure, which is either rough (atomically disordered) or faceted (atomically ordered). The paper presents theoretical predictions and calculations of grain growth during liquid-phase sintering based on crystal growth theories. It is shown that various types of grain growth behavior, which may be normal, abnormal, or stagnant, can appear as a result of the coupling effects of the maximum driving force for growth and the critical driving force for appreciable growth. The predictions are also shown to be valid in the case of solid-state sintering. A number of experimental observations showing the effect of some critical processing parameters have been found to be in excellent agreement with the predictions. Principles of microstructure development (grain growth control) during sintering are suggested. In addition, the effect of the interface structure on densification is briefly described and discussed. [ABSTRACT FROM AUTHOR]

A scintillating crystal's surface reflectance has to be well understood in order to accurately predict and optimize the crystal's light collection through Monte Carlo simulations. In this paper, we measure the inner surface reflectance properties for BGO. The measurements include BGO crystals with a mechanically polished surface, rough-cut surface, and chemically etched surface, and with various reflectors attached, both air-coupled and with coupling compound. The measurements are performed with a laser aimed at the center of a hemispherical shaped BGO crystal. The hemispherical shape eliminates any non-perpendicular angles for light entering and exiting the crystal. The reflected light is collected with an array of photodiodes. The laser can be set at an arbitrary angle, and the photodiode array is rotated to fully cover 2ir of solid angle. The current produced in the photodiodes is readout with a digital multimeter connected through a multi-plexer. The two rows of photodiodes achieve 5-degree by 4-degree resolution, and the current measurement has a dynamic range of 105 : 1. The acquired data was not described by the commonly assumed linear combination of specular and diffuse (Lambertian) distributions, except for a very few surfaces. Surface roughness proved to be the most important parameter when choosing crystal setup. The reflector choice was of less importance and of almost no consequence for rough-cut surfaces. Pure specular reflection distribution for all incidence angles was measured for polished surfaces with VM2000 film, while the most Lambertian distribution for any surface finish was measured for titanium dioxide paint. The distributions acquired in this paper will be used to create more accurate Monte Carlo models for light reflection distribution within BGO crystals. [ABSTRACT FROM AUTHOR]

This paper reviews and examines interatomic potentials or force fields for molecular dynamics (MD) simulation of crystalline silica. The investigated potentials are the BKS, Pedone, Munetoh, TTAM, and CHIK. The calculated values of the lattice constants, density, radial and bond-angle distribution functions, equations of state, and phase transitions using different potentials are compared to experimental values for polymorphs of silica: quartz, cristobalite, coesite, and stishovite. Simulation results with the BKS potential accurately predict the experimental measurements to within 2%, and converge within a reasonable timeframe on an average workstation. The Pedone potential, also parameterized for other metallic oxides, computationally is slightly more expensive and is not as accurate. The simulations with both the CHIK and TTAM potentials are less accurate than with the BKS potential for modeling silica over the entire range of the phase diagram. The simulations with the Munetoh potential are by far the cheapest in terms of the modest computational requirements, but unsuitable for modeling crystalline silica. It could not produce the nature of the α–β and I–II phase transitions in quartz or the equation of state for stishovite silica, and the predicted structural properties sometimes differ from experimental values by more than 10%. [ABSTRACT FROM AUTHOR]

Defect formation during the initial stage of physical vapor transport (PVT) growth of 4H–SiC in the [ 11 2 ¯ 0 ] direction has been investigated by x-ray reciprocal space mapping (RSM), defect-selective etching, and low-voltage scanning electron microscopy. RSM studies showed that 4H–SiC crystals grown in the [ 11 2 ¯ 0 ] direction showed a significant degradation of crystalline quality during the initial stage of PVT growth, compared with crystals grown in the [ 000 1 ¯ ] direction; the growth in the [ 11 2 ¯ 0 ] direction resulted in a misoriented domain structure near the grown crystal/seed interface. At the interface, high densities of basal plane dislocations, extending parallel to the interface, and threading edge dislocations along the c -axis were observed. The former caused a tilt domain boundary around an axis parallel to [ 1 1 ¯ 00 ] . Based on the results, the paper discusses the defect formation mechanism during the initial stage of PVT growth in the [ 11 2 ¯ 0 ] direction and points to the difference in nitrogen concentration between the seed and the grown crystal as a cause of the observed domain and dislocation structure at the grown crystal/seed interface. [ABSTRACT FROM AUTHOR]

The compositions in the ternary chalcogenide systems from the demarcation region between the glass-formation domain (GFD) and the partially or fully crystalline formation domain seem to exhibit outstanding properties. We have shown in this paper that the compositions with the best memory-switching properties are situated at the border of the GFD in many systems. One can use this correlation to find new phase-change materials with better switching properties or to discover GFDs that were not observed yet. [ABSTRACT FROM AUTHOR]

In this paper, a variational approach is proposed to study the response of a single-crystalline magnetic shape memory alloy (MSMA) sample subject to external forces and magnetic fields. Especially, some criteria are derived to model the (quasi-static) movements of twin interfaces in the sample. By considering the compatibility condition, twin interfaces between two martensite variants are found to be flat planes with given normal vectors. To adopt the variational method, a total energy functional for the whole magneto-mechanical system is proposed. By calculating the variations of the total energy functional with respect to the independent variables, the equilibrium equations and the evolution laws for the internal variables can be derived. By further considering the variation of the total energy functional with respect to the variant distribution, some criteria for twin interface movements can be derived. The governing system of the current model is then formulated by composing the equilibrium equations, the evolution laws for the internal variables and the twin interface movement criteria. To show the validity of the governing system, some analytical results are constructed under certain simplified conditions, which can be used to simulate the magneto-mechanical response of the MSMA sample. [ABSTRACT FROM AUTHOR]

For screen-printed silicon solar cells, optimization of the contact characteristics between the front metal electrode and silicon is very significant for realizing high efficiency. As technology advances, the solar cell efficiency has been steadily increased. Especially, as surface recombination becomes more important in high efficiency solar cells, understanding and controlling recombination in the metal contact area are necessary. Recombination at the metal-silicon interface is a major cause of the drop in the open-circuit voltage (V oc) of a solar cell. Thus far, the study of electrodes in silicon solar cells has been largely aimed at reducing the series resistance, and few studies on recombination due to electrodes have been performed. Quantitatively evaluating the recombination in electrodes to assess the effect on the efficiency is expected to become more important in the near future. In this paper, the contact characteristics of a screen-printed silver electrode and silicon interface were analyzed using saturation current density (J o) measurements according to the surface doping concentration and firing temperature. The effects of the contact characteristics on V oc and recombination were also investigated. Experimental results showed that J o.pass decreased with decreasing surface doping concentration and J o.metal increased with increasing surface doping concentration and firing temperature. For quantitative analysis of J o.metal , the size and distribution of Ag crystallites were observed using SEM and TEM, and the Ag concentration was analyzed by ICP-OES measurements. The larger J o.metal was, the higher the Ag crystallite concentration, indicating that the Ag crystallites under the electrode increased J o.metal. The effect of J o.metal on the electrical characteristics of the solar cell was analyzed by calculating the change in the surface recombination velocity and the decreased width of V oc. Through this study, the recombination in the metallized area, which is expected to become increasingly important, and particularly the effects of the doping profile of the emitter region and silver crystallites on the surface recombination were quantitatively assessed. The amount of silver crystallites on the silicon wafer was quantitatively analyzed. • This study is a paper on the recombination of electrodes and their effect on solar cells according to the doping profile of solar cell emitter. • The recombination of electrodes was measured through the carrier lifetime characteristic and the silver crystallite of electrodes on silicon wafer was quantitatively analyzed and compared. • The relationship between the metal induced recombination and the doping profile depends on the degree of surface doping concentration and is described in relation to the surface recombination. [ABSTRACT FROM AUTHOR]

The paper discusses the wear resistance, friction coefficient, and structure of friction surfaces of submicron crystalline Y-TZP-AlO composite rubbed against a steel disk counterface at a pressure of 5 MPa in a range of sliding speeds from 1 to 20 m/sec. It is shown that, starting at 2 m/sec, the friction surface is subdivided by a crack network into separate regions within which local spalling occurs at the maximum wear rate and a sliding speed of 5 m/sec. X-ray diffraction reveals inversion (with respect to the initial state) of the peak intensities of the tetragonal phase with random crystalline grain orientation. The degree of this inversion increases with sliding speed. These results are discussed in terms of the effects exerted by the reorientation of martensite-free deformation twins in the tetragonal phase and the formation of a quasi-liquid film on the wear resistance of Y-TZP-AlO. [ABSTRACT FROM AUTHOR]

In the present paper, crystallization behavior and glass forming ability (GFA) of Cu64Zr36 bulk metallic glass (BMG) were studied based on the crystal phase competition. Electrical resistivity and X-ray diffraction results indicate that Cu64Zr36 glass underwent a two-stage crystallization process, during which Cu10Zr7 and Cu51Zr14 crystals precipitate at first and then there are only Cu10Zr7 and Cu8Zr3 phases at the end of the second stage. Intriguingly, it was found that it is the competing phase Cu10Zr7 that weakens GFA of the Cu64Zr36 alloy, because the Cu10Zr7 precipitate is fully restrained in the cast rod when substituting Zr with 7.5at%Ti and thereby its diameter with fully amorphous structure is enlarged from 1 mm to 2 mm. [ABSTRACT FROM AUTHOR]

Abstract: Diffusion in solids is a well-known phenomenon that has many consequences in technology and material science. Modelling of diffusion-controlled processes requires both a reliable theory of diffusion and reliable kinetic coefficients, as well as other thermodynamic data. Often the classical Darken theory, valid for stress-free systems with ideal vacancy source and sink activity, is generalized to multicomponent systems with ideal vacancy source and sink activity. Nazarov and Gurov presented a theory for stress-free systems with no vacancy source and sink activity. Recently we published a general theory of diffusion that accounted for the role of non-ideal vacancy source and sink activity, as well as the stress state. Since diffusion theories are tested and diffusion coefficients measured usually on diffusion couples, this paper presents evolution equations based on that general theory for a diffusion couple. In the limit, the equations of the Darken theory and the Nazarov and Gurov theory are valid for ideal vacancy source and sink activity and no vacancy source and sink activity, respectively. Simulations for binary and ternary diffusion couples demonstrate the influence of the vacancy source and sink activity and the stress state on evolution of site fraction profiles of components and vacancies, and on the Kirkendall effect. [Copyright &y& Elsevier]

This paper presents a microstructural study of laser micro-processed high-purity CuZrAl alloys prepared by arc melting and Cu-mould casting. Microprocessing of the CuZrAl alloy was performed using a Rofin DC-015 diffusion-cooled CO slab laser system with 10.6-μm wavelength. The laser was defocused to a spot size of 0.2 mm on the sample surface. The laser parameters were set to give 300- and 350-W peak power, 30% duty cycle and a 3000-Hz laser pulse repetition frequency (PRF). About 100-micrometer-wide channels were scribed on the surfaces of disk-shaped amorphous and partially crystalline samples at traverse speeds of 500 and 5000 mm/min. These channels were analysed using scanning electron microscopy (SEM) and 2D stylus profilometry. The metallographic study and profile of these processed regions are discussed in terms of the applied laser processing parameters. The SEM micrographs showed that striation marks developed at the edge and inside these regions as a result of the laser processing. The results from this work showed that microscale features can be produced on the surface of amorphous Cu-Zr-Al alloys by CO laser processing. [ABSTRACT FROM AUTHOR]

From 22,791 mutants of a cellulase hyper-producing strain of Trichoderma reesei ( Hypocrea jecorina), ATCC66589, as the parent, we selected two mutants, M2-1 and M3-1, that produce cellulases in media containing both cellulose and glucose. The mutation enabled the mutants to produce cellulases, which were measured as p-nitrophenyl β- d-lactopyranoside-hydrolyzing activities, in media with glucose as a sole carbon source, although M2-1 exhibited different sensitivities to glucose from M3-1. When the mutants were grown for 8 days on a medium with cellulose as a sole carbon source, the filter-paper-degrading activities (FPAs) per gram of cellulose were 257 and 281 U for M2-1 and M3-1, respectively, values that were 1.1–1.2 times higher than that of the parental strain. Cellulase production by M2-1 and M3-1 on a medium with a continuously fed mixture of glucose and cellobiose resulted in 214 and 210 U of FPA/gram carbon sources, respectively, whereas less efficient production (140 U of FPA/gram carbon source) was achieved by the parental strain. The improved cellulase productivity of the mutants allows us to use glucose as a carbon source for efficient on-site production of cellulases with quality/quantity-controlled feeding of soluble carbon sources and inducers. [ABSTRACT FROM AUTHOR]

Progress in experimental methods of serial sectioning and orientation determination opens new opportunities to study inter-crystalline boundaries in polycrystalline materials. In particular, macroscopic boundary parameters can now be measured automatically. With sufficiently large data sets, statistical analysis of interfaces between crystals is possible. The most basic and interesting issue is to find out the probability of occurrence of various boundaries in a given material. In order to define a boundary density function, a model of uniformity is needed. A number of such models can be conceived. It is proposed to use those derived from an assumed metric structure of the interface manifold. Some basic metrics on the manifold are explicitly given, and a number of notions and constructs needed for a strict definition of the boundary density function are considered. In particular, the crucial issue of the impact of symmetries is examined. The treatments of homo- and hetero-phase boundaries differ in some respects, and approaches applicable to each of these two cases are described. In order to make the abstract matter of the paper more accessible, a concrete boundary parameterization is used and some examples are given. [ABSTRACT FROM AUTHOR]

Abstract: In this paper, the principle of a solution for “thermal” connection between two solids is analyzed. We shows results given by the solution applied to the mechanical behaviour of a γ/γ′ two-phase material and to “artificial” structures obtained from modern techniques for epitaxial deposit. It appears that the use of a true or fictitious thermal loading constitutes a simple “connection” procedure, but is particularly coherent with the mechanics of two-phase crystalline materials with different lattice parameters. It would be interesting to apply the model to real structures, with misfit and interfacial dislocations. [Copyright &y& Elsevier]

Many activated phenomena, including solid state diffusion in crystals and polymers, dielectric relaxation, conduction and thermally stimulated processes in polymers, and electronic conduction in amorphous semiconductors obey the compensation law or Meyer-Neldel rule. In the present paper, we discuss the results of investigation into the compensation effect observed under isothermal crystallization in glassy Se70Te30−xSbx alloys. It is found that the relation between the pre-exponential factor Ko and activation energy of crystallization Ec follows the Meyer-Neldel rule for the alloys studied. [ABSTRACT FROM AUTHOR]

Abstract: The chemical potential of a curved interface contains a term that is proportional to the product of the interface curvature and the interface stiffness. In crystalline materials, the interface stiffness is a tensor. This paper examines several basic issues related to the properties of the interface stiffness, especially the determination of the interface stiffness in particular directions (i.e. the commonly used scalar form of the interface stiffness). Of the five parameters that describe an arbitrary grain boundary, only those describing the inclination are crucial for the scalar stiffness. We also examine the influence of crystal symmetry on the stiffness tensor for both free surfaces and grain boundaries. This results in substantial simplifications for cases in which interfaces possess mirror or rotational symmetries. An efficient method for determining the interface stiffness tensor using atomistic simulations is proposed. [Copyright &y& Elsevier]

In this paper, (1) a simple and controllable method to synthesize single crystalline nanoribbons of CuTCNQ in a large area was demonstrated by using a physical and chemical vapor combined deposition technique. (2) Nanoribbons synthesized by this method were identified to belong to phase I. (3) Devices and device arrays of nanoribbons were in situ fabricated by this method using gap electrodes and gap electrode arrays. (4) Current-voltage characteristics of crystalline devices and device arrays of nanoribbons exhibited semiconductor properties, and this conclusion was further confirmed by the results of devices based on an individual nanoribbon or microribbon of CuTCNQ (phase I). The controllable synthesis of nanoribbons for the in situ fabrication of crystalline nanodevices and device arrays will be attractive for nanoelectronics. Moreover, semiconductor current-voltage characteristics of the nanoribbons will be beneficial to the understanding of CuTCNQ. [ABSTRACT FROM AUTHOR]

This is a critical survey of the phenomenon of strain-induced crystalline phase changes in semi-crystalline polymers. This paper is not concerned with the strain induced crystallization of glassy polymers. An examination is made of the experimental data reported in literature, together with a discussion about the mechanism of crystalline phase transitions and about the benefits or prejudices which result on the materials properties. Special attention has been paid to the most largely documented polymers which include materials having either van der Waals, or hydrogen or polar interchain bonding. This concerns polypropylene, polyamide 6, ethylene/vinyl-alcohol copolymers, poly(vinylidene fluoride) polyesters, and polyethylene. An additional section is devoted to several series of much less documented polymers, from the standpoint of crystal phase changes. Although most of the cases are dealing with films and fibers submitted to tensile drawing, some of the reported studies are concerned with bulk materials. An attempt is made to establish guidelines for the mechanisms of crystalline phase changes based on chain conformation, thermodynamic stability, and plasticity defects. [ABSTRACT FROM AUTHOR]

Multinary Cu(In,Ga)(Se,S)2 absorbers (abrev. CIGSSe) are promising candidates for reducing the cost of photovoltaics well below the cost of crystalline silicon. Shell Solar has pioneered production of this new thin film technology and is now with the first generation at a volume of well over 1 MW/year. In a separate pilot line for second generation products we have further improved the performance of CIGSSE based solar modules. We developed a novel CIGSSE formation technique called stacked elemental layer rapid thermal processing (SEL-RTP). This process has recently been scaled up from initial laboratory sized mini-modules (10 × 10 cm2) to full sized power modules of 60 × 90 cm2. The present paper concentrates on in situ and ex situ characterization techniques that were developed to control and further improve large area CIGSSE processing. The crystalline thin film formation process has been analyzed with in situ thin film calorimetry and in situ X-ray diffraction (XRD). That work has added fundamental insights and accelerates the optimization process. The depth distribution of gallium and sulfur has been determined by secondary ion mass spectroscopy (SIMS) for different selenization and sulfurization processes. Appropriate profiles of these elements allow for a deliberate bandgap profiling within the Cu(In,Ga)(S,Se)2 absorber. In addition further quality control tools like X-ray fluorescence analysis and Raman spectroscopy for stoichiometry monitoring, photoluminescence lifetime mapping and thermographic imaging have been developed in order to improve large area uniformity and reproducibility.Some first full sized modules from the new pilot line look very promising: Aperture area efficiencies of up to 13.1% for monolithic thin film circuits on 0.54 m2 and a module power of 65 W represent an international champion value for large are thin film solar modules. [Copyright &y& Elsevier]

Abstract: Crystalline silicon thin-film solar cells combine the advantages of the stability and high-efficiency potential of crystalline silicon solar cell technology with the low material utilization of the thin-film solar cell technology. At Fraunhofer ISE the wafer equivalent concept is currently pursued. Within this concept, the active silicon layers are deposited on high-temperature stable substrates. The resulting substrate/layer sandwich can be processed into a solar cell using the same techniques that are used in conventional crystalline silicon wafer solar cell processing, hence the name wafer equivalent. In the present paper we report on how we realized wafer equivalents and explain in detail our development work on processors for both large-area silicon deposition and for zone melting recrystallization. An overview is given on the solar cell results achieved in this area. [Copyright &y& Elsevier]

The nature and the extent of reactive crystalline surfaces for colloidal particles is an essential factor for understanding of reactions at the solid-liquid interfaces. The measurement of this specific surface area for colloidal mineral particles is usually obtained from gas-adsorption isotherms. This measurement, based on adsorbate-adsorbent interactions, yields overall weight-averaged values that fail to display the distribution of geometrical specific surface areas of individual particles. The present work proposes to use three dimensional atomic force microscopy (AFM) images to characterize the distribution of geometrical features of hexagonal plate-like gibbsite [Al(OH)3] particles without microporosity. This sub-micrometer approach, which requires minute quantities of solids (picograms), demonstrates the broad distribution of specific surface areas (lateral, basal, and total) determined for each individual particle in our sample. The resulting weight-averaged specific surface area values of basal and lateral surfaces, calculated from this distribution, agree with values measured by Kr-adsorption isotherms. The lateral specific surface area values thus obtained confirm the estimates given by and are correlated with the infrared spectrum analysis proposed in our previous papers. Moreover, these results reveal the importance of the smallest particles in the overall distribution, whereas the weight-averaged value is monitored by high-mass particles that are few in number. This kind of specific surface area heterogeneity must be taken into account in describing the reactivity of anisotropic shaped mineral particles. [ABSTRACT FROM AUTHOR]

The crystal structure of methyl α‐d‐mannofuranoside was determined by X‐ray crystallography. The C‐1–C‐2, C‐2–C‐3, C‐3–C‐4, C‐4–O and O‐4–C‐1 distances within the furanoside ring are 1.513(2), 1.523(2), 1.516(2), 1.445(2) and 1.422(2) Å, respectively. The hydrogen bonding consists of O–H–O interactions which include the anomeric oxygen but exclude the ring oxygen atom. The two hydroxyls OH‐6 and OH‐2 are H‐bond acceptors and donors with H···O distances of 1.92–1.93 Å, whereas the OH‐3 and OH‐5 are only H‐bond donor [H···O distance of 2.04(2) Å]. Additionally, OH‐6 participates in a weak hydrogen bond to the anomeric oxygen [H···O distance of 2.19(3) Å]. The crystalline methyl α‐d‐mannofuranoside adopts an 3E ring conformation. The analysis of 13C CPMAS NMR chemical shifts for solid methyl α‐d‐mannofuranoside confirm such H‐bonding pattern. †This paper is dedicated to Professor Gérard Descotes on the occasion of his 70th birthday. [ABSTRACT FROM AUTHOR]

Detailed analysis of Burgers vectors and line directions has been carried out on three types of dislocation defect (called X, Y and single loops) formed in lowmisfit GexSi1-x/Si(001) heterostructures, grown under conditions of planar interface growth. The X and Y defects originate from small prismatic vacancy half-loops nucleated at visible precipitates at the strained-layer-Si substrate interface. The single-loop defects also originate from small vacancy character half-loops usually nucleated at the interface but also sometimes within the strained layer. After growth, none of the dislocations lies in glide planes, and all three dislocation structures have to be transformed into glissile configurations before they can generate strain-relieving dislocations. The mechanism controlling this sessile/glissile transformation is climb by vacancy absorption. This corresponds to the nucleation stage for the generation of misfit dislocations observed by Houghton and is consistent with the experimental results of Stirpe et al. who found a reduction in thenucleation rates during rapid thermal anneals after Si irradiation at room temperature of the as-grown samples. The paper discusses the driving forces controlling the formation of the observed structures, and their sessile-glissile transformation. [ABSTRACT FROM AUTHOR]

Titanium-based alloys are widely used in aerospace engineering. They have good mechanical and corrosion properties but, in some cases, the material itself or the coating should meet some additional requirements. For example, it may be a requirement of high reflectance to provide effective temperature control. Wollastonite is a promising component for reflective coatings because it improves both their whiteness and mechanical properties. This paper presents the results of studying the composition, the structure and the adhesive strength of wollastonite-containing silicate coatings to titanium substrate. The surface of titanium samples was pre-treated by laser cladding with TiC and etching to provide surface porosity. It has been shown that such treatment allows a significantly increase in the adhesive strength of the coating to the substrate. A decrease in the adhesive strength was observed on titanium samples with an excess of TiO2 on the surface. This is caused by the formation of crystalline PbTiO3 at the interface. [ABSTRACT FROM AUTHOR]

Abstract: We have previously shown that the assumption that the configurational entropy of a supercooled liquid vanishes at T g leads to a non-trivial violation of the second law. Here we consider the example of the entropy of mixing. We use as a model system two similar chemical substances which form an ideal solution in a mixed phase. We apply the reasoning of our earlier paper to show that this vanishing would lead to a dilemma; either it violates the second law of thermodynamics, or else it cannot be demonstrated by any conceivable experiment. We show further that the vanishing of the entropy of mixing on kinetic arrest leads to the counter-intuitive result that the chemical potential of each component in an infinitely dilute kinetically arrested (or glassy) solution can equal or the chemical potential of the pure component. The most parsimonious conclusion from these results is that residual entropies are real. [ABSTRACT FROM AUTHOR]

Models consisting of chains of particles that are coupled to their neighbours appear in many applications in physics or engineering, such as in the study of dynamics of mono-atomic and multi-atomic lattices, the resonances of crystals with impurities and the response of damaged bladed discs. Analytical properties of the dynamic responses of such disturbed chains of identical springs and masses are presented, including when damping is present. Several remarkable properties in the location of the resonances (poles) and anti-resonances (zeros) of the displacements in the frequency domain are presented and proved. In particular, it is shown that there exists an elliptical region in the frequency-disturbance magnitude plane from which zeros are excluded and the discrete values of the frequency and disturbance at which double poles occur are identified. A particular focus is on a local disturbance, such as when a spring or damper is modified at or between the first and last masses. It is demonstrated how, notably through normalization, the techniques and results of the paper apply to a broad category of more complex systems in physics, chemistry and engineering. [ABSTRACT FROM AUTHOR]

The structure of multi-wall carbon nanotubes has been attributed previously to disordered stacking of the graphene planes. Evidence is presented that the nanotubes analyzed in this paper occur with stacked graphene layers in the sequence of AA′, where alternate graphene planes are translated by half the hexagon width. We further present proof that the crystalline materials comprise graphene helices (∼5 nm in width), rather than in the form of a perfect tube. We also show that the structural model proposed here may be a common structure for multi-wall carbon nanotubes. [ABSTRACT FROM AUTHOR]

The paper describes a robust finite element model of interface motion in media with multiple domains and junctions, as is the case in polycrystalline materials. The adopted level set framework describes each domain (grain) with a single level set function, while avoiding the creation of overlap or vacuum between these domains. The finite element mesh provides information on stored energies, calculated from a previous deformation step. Nucleation and growth of new grains are modelled by inserting additional level set functions around chosen nodes of the mesh. The kinetics and topological evolutions induced by primary recrystallization are discussed from simple test cases to more complex configurations and compared with the Johnson-Mehl-Avrami-Kolmogorov theory. [ABSTRACT FROM AUTHOR]

The interactions between precipitated calcium carbonate (PCC) and sterically stabilized nanocrystalline cellulose (SNCC) have been studied. SNCC is produced by periodate oxidation of cellulose fibres and consists of a crystalline cellulose region from which dialdehyde modified cellulose chains are protruding from both ends. The morphology of SNCC can be controlled by the degree of oxidation, which depends on the amount of periodate and the reaction time. In this study, three SNCCs with different reaction times were prepared and their interactions with PCC particles were examined. These SNCC particles have similar diameters (5–10 nm) and their length is reduced with increasing reaction time, whereas the length of the protruding chains is increased. Adsorption isotherms of three SNCCs and dialdehyde modified cellulose (DAMC) on PCC particles were determined. It was found that DAMC had a higher affinity than SNCCs, and the affinity of SNCC increased with reaction time. This indicates that DAMC chains adsorb stronger than the crystalline region of SNCC on PCC. The PCC flocculation induced by three SNCCs was monitored by photometric dispersion analysis, which showed that SNCC particles could bridge PCC to induce flocculation at low dosages (above 1 mg/g). SNCC induced the maximum flocculation when its fractional coverage is above 50%, implying that PCC particles coated by SNCC continue to flocculate, as observed experimentally. Further addition of SNCC to PCC suspensions results in slower flocculation rates and smaller floc sizes. [ABSTRACT FROM AUTHOR]