Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems

The present study is concerned with the structural and electronic properties of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. Periodic quantum mechanical method with density functional theory at the B3LYP level has been carried out. Relaxed surface energies, structural characteristics and electronic properties of the (I 10), (0 10), (10 1) and (00) low-index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 models are studied. For, comparison purposes, the bare rutile TiO2 and SnO2 structures are also analyzed and compared with previous theoretical and experimental data. The calculated surface energy for both rutile TiO2 and SnO2 surfaces follows the sequence (110) < (010) < (101) < (001) and the energy increases as (010) < (101) < (110) < (001) and (010) approximate to (110) < (101) < (001) for SnO2/TiO2/SnO2 and TiO2/SnO2/TiO2 composite systems, respectively. SnO2/TiO2/SnO2 presents larger values of surface energy than the individual SnO2 and TiO2 metal oxides and the TiO2/SnO2/TiO2 system renders surface energy values of the same order that the TiO2 and lower than the SnO2. An analysis of the electronic structure of the TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 systems shows that the main characteristics of the upper part of the valence bands for all the studied surfaces are dominated by the external layers, i.e., by the TiO2 and the SnO2, respectively, and the topology of the lower part of the conduction bands looks like the core layers. There is an energy stabilization of both valence band top and conduction band bottom for (110) and (010) surfaces of the SnO2/TiO2/SnO2 composite system in relation to their core TiO2, whereas an opposite trend is found for the same surfaces of the TiO2/SnO2/TiO2 composite system in relation to the bare SnO2. The present theoretical results may explain the growth of TiO2@SnO2 bimorph composite nanotape.

Effect of temperature on glass-ceramic films prepared by impregnation of commercial float glass surfaces with oxide powders under pressure

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Apatite coatings onto titanium surfaces submitted to laser ablation with different energy densities

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Nanomechanical properties of glass-ceramic films obtained by pressure impregnation of oxide powders on commercial float glass surfaces

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

In Vitro Evaluation of ICDAS and Radiographic Examination of Occlusal Surfaces and Their Association With Treatment Decisions

This in vitro study evaluated the performance of visual (International Caries Detection and Assessment System [ICDAS]) and radiographic (bitewing [BW]) examinations for occlusal caries detection and their associations with treatment decision (TD). Permanent teeth (n=104) with occlusal surfaces varying from sound to cavitated were selected. Sites were identified from 10x occlusal surface photographs. Standardized bitewing (BW) radiographs were taken. Four dentists with at least five years of experience scored all teeth twice (one-week interval) for ICDAS (0-6), BW (0=sound, 1=caries restricted to enamel, 2=caries in outer third dentin, 3=caries in inner third dentin), and TD (0=no treatment, 1=sealant, 2=microabrasion and sealant, 3=round bur sealant, 4a=resin, 4b=amalgam). Histological validation was performed by observation under a light microscope, with lesions classified on a five-point scale. Intraexaminer and inter-examiner repeatability were assessed using two-way tables and intraclass correlation coefficients (ICCs). Comparisons between percentage correct, specificity, sensitivity, and area under the receiver-operating characteristic (ROC) curve were performed using bootstrap analyses. ICCs for intraexaminer and interexaminer repeatability indicated good repeatability for each examiner, ranging from 0.78 to 0.88, and among examiners, ranging from 0.74 to 0.81. Correlation between ICDAS and TD was 0.85 and between BW and TD was 0.78. Correlation between the methods and histological scores was moderate (0.63 for ICDAS and 0.61 for BW). The area under the ROC curve was significantly greater for ICDAS than for BW (p<0.0001). ICDAS had significantly lower specificity than BW did (p=0.0269, 79% vs 94%); however, sensitivity was much higher for ICDAS than for BW (p<0.0001, 83% vs 44%). Data from this investigation suggested that the visual examination (ICDAS) showed better performance than radiographic examination for occlusal caries detection. The ICDAS was strongly associated with TD. Although the correlation between the ICDAS and BW was lower, it is still valuable in the clinical decision-making process.

Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine

The electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component relativistic framework using the MOLFDIR program package. The potential energy curves of all possible 23 covalent states were calculated using relativistic complete open shell configuration interaction approach. In addition, four component multireference configuration interaction with single and double excitation calculations were performed in order to infer the effects due to dynamical correlation in vertical excitations. The calculated properties are in good agreement with the available experimental data.

Study of superficial properties of titanium treated by PIIID

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Transfer of Salmonella Enteritidis to four types of surfaces after cleaning procedures and cross-contamination to tomatoes

The objectives of the present study were to evaluate the spread of Salmonella Enteritidis to different cutting boards (wood, triclosan-treated plastic, glass, and stainless steel) from contaminated poultry skin (5 log CFU/g) and then to tomatoes and to analyze the effect of different protocols used to clean these surfaces to control contamination. The following procedures were simulated: (1) no cleaning after handling contaminated poultry skin; (2) rinsing in running water; (3) cleaning with dish soap and mechanical scrubbing; and (4) cleaning with dish soap and mechanical scrubbing, followed by disinfection with hypochlorite. The pathogen was recovered from all surfaces following procedure 1, with counts ranging from 1.90 to 2.80 log, as well as from the tomatoes handled on it. Reduced numbers of S. Enteritidis were recovered using the other procedures, both from the surfaces and from the tomatoes. Counts were undetectable after procedure 4. From all surfaces evaluated, wood was the most difficult to clean, and stainless steel was the easiest. The use of hypochlorite as a disinfecting agent helped to reduce cross-contamination. (C) 2011 Elsevier Ltd. All rights reserved.

Lattice dynamics of metallic glass Ca70Mg30 on the model of Bhatia and Singh

The lattice dynamical studies of the metallic glass Ca70Mg30 by Bhatia and Singh on their model contained two shortcomings, firstly the electron-ion interaction matrix was wrong and secondly, the numerical value of the bulk modulus of the electron gas was accepted arbitrarily. By modifying the electron-ion dynamical matrix and determining all the model parameters from the experimental data, we made a fresh study of the lattice dynamics of Ca70Mg30 and compared it to the earlier studies of Bhatia and Singh and also with experimental phonons.

Three-dimensional reconstruction of fracture surfaces: Area matching algorithms for automatic parallax measurements

This paper describes two solutions for systematic measurement of surface elevation that can be used for both profile and surface reconstructions for quantitative fractography case studies. The first one is developed under Khoros graphical interface environment. It consists of an adaption of the almost classical area matching algorithm, that is based on cross-correlation operations, to the well-known method of parallax measurements from stereo pairs. A normalization function was created to avoid false cross-correlation peaks, driving to the true window best matching solution at each region analyzed on both stereo projections. Some limitations to the use of scanning electron microscopy and the types of surface patterns are also discussed. The second algorithm is based on a spatial correlation function. This solution is implemented under the NIH Image macro programming, combining a good representation for low contrast regions and many improvements on overall user interface and performance. Its advantages and limitations are also presented.

Maxillary and mandibular width changes studied using metallic implants.

The purpose of this implant study was to evaluate the transverse stability of the basal maxillary and mandibular structures. The sample included 25 subjects between 12 and 18 years of age who were followed for approximately 2.6 years. Metallic implants were placed bilaterally into the maxillary and mandibular corpora before treatment. Once implant stability had been confirmed, treatment (4 first premolar extractions followed by fixed appliance therapy) was initiated. Changes in the transverse maxillary and mandibular implants were evaluated cephalometrically and two groups (GROW+ and GROW++; selection based on growth changes in facial height and mandibular length) were compared. The GROW++ group showed significant width increases of the posterior maxillary implants (P <.001) and the mandibular implants (P =.009); there was no significant change for the anterior maxillary implants. The GROW+ group showed no significant width changes between the maxillary and mandibular implants. We conclude that (1) there are significant width increases during late adolescence of the basal mandibular and maxillary skeletal structures and (2) the width changes are related with growth potential.

Densification and residual stresses induced in glass surfaces by Vickers indentations

Images and profiles of Vickers impressions produced on as-received float-glass were obtained using atomic force microscopy (AFM). The images show that the impression edges undergo elastic recovery parallel to surface. The profiles made it possible to measure vertical elastic recovery, ev(r). For a 40 g nominal load, maximum penetration depth of indenter was (2.20 ± 0.03) μm, and recovery at the impression center was ev(0) = (0.98 ± 0.03) μm. Vertical elastic recovery was non-uniform along profiles. Permanent impressions produced resulted from glass mass displacement downward, producing an increase in glass density in impression vicinity, which is discussed in terms of changes in O-Si-O and Si-O-Si bond angles and Si-O bond length. Near impression edges, pileup was observed for which a simplified model is proposed taking into account the compaction and stresses near the impressions. © 2000 Elsevier Science B.V. All rights reserved.

Investigations into the use of the finite element method and artificial neural networks in the non-destructive analysis of metallic tubes

This work presents an investigation into the use of the finite element method and artificial neural networks in the identification of defects in industrial plants metallic tubes, due to the aggressive actions of the fluids contained by them, and/or atmospheric agents. The methodology used in this study consists of simulating a very large number of defects in a metallic tube, using the finite element method. Both variations in width and height of the defects are considered. Then, the obtained results are used to generate a set of vectors for the training of a perceptron multilayer artificial neural network. Finally, the obtained neural network is used to classify a group of new defects, simulated by the finite element method, but that do not belong to the original dataset. The reached results demonstrate the efficiency of the proposed approach, and encourage future works on this subject.

Friction and wear properties of functionally graded aluminum matrix composites

Aluminum matrix composites are currently considered as promising materials for tribological applications in the automotive, aircraft and aerospace industries due to their great advantage of a high strength-to-weight ratio. A superior combination of surface and bulk mechanical properties can be attained if these composites are processed as functionally graded materials (FGM's). In this work, homogeneous aluminum based matrix composite, cast by gravity, and aluminum composites with functionally graded properties, obtained by centrifugal cast, are tested against nodular cast iron in a pin-on-disc tribometer. Three different volume fractions of SiC reinforcing particles in each FGM were considered in order to evaluate their friction and wear properties. The sliding experiments were conducted without lubrication, at room temperature, under a normal load of 5 N and constant sliding speed of 0.5 ms-1. The worn surfaces as well as the wear debris were characterized by SEM/EDS and by atomic force microscopy (AFM). The friction coefficient revealed a slightly decrease (from 0.60 to 0.50) when FGM's are involved in the contact instead of the homogeneous composite. Relatively low values of the wear coefficient were obtained for functionally graded aluminum matrix composites (≈10-6 mm3N-1 m-1), which exhibited superior wear resistance than the homogeneous composite and the opposing cast iron surface. Characterization of worn surfaces indicated that the combined effect of reinforcing particles as load bearing elements and the formation of protective adherent iron-rich tribolayers has a decisive role on the friction and wear properties of aluminum matrix composites.

Microbiologic and radiographic analysis of ligature-induced peri-implantitis with different dental implant surfaces

Purpose: The goal of this study was to evaluate microbiota and radiographic peri-implant bone loss associated with ligature-induced peri-implantitis. Materials and Methods: Thirty-six dental implants with 4 different surfaces (9 commercially pure titanium, 9 titanium plasma-sprayed, 9 hydroxyapatite, and 9 acid-etched) were placed in the edentulous mandibles of 6 dogs. After 3 months with optimal plaque control, abutment connection was performed. On days 0, 20, 40, and 60 after placement of cotton ligatures, both microbiologic samples and periapical radiographs were obtained. The presence of Actinobacillus actinomycetemcomitans, Porphyromonas gingivalis, Prevotella intermedia/nigrescens, Campylobacter spp, Capnocytophaga spp, Fusobacterium spp, beta-hemolytic Streptococcus, and Candida spp were evaluated culturally. Results: P intermedia/nigrescens was detected in 13.89% of implants at baseline and 100% of implants at other periods. P gingivalis was not detected at baseline, but after 20 and 40 days it was detected in 33.34% of implants and at 60 days it was detected in 29.03% of dental implants. Fusobacterium spp was detected in all periods. Streptococci were detected in 16.67% of implants at baseline and in 83.34%, 72.22%, and 77.42% of implants at 20, 40, and 60 days, respectively. Campylobacter spp and Candida spp were detected in low proportions. The total viable count analysis showed no significant differences among surfaces (P = .831), although a significant difference was observed after ligature placement (P < .0014). However, there was no significant qualitative difference, in spite of the difference among the periods. The peri-implant bone loss was not significantly different between all the dental implant surfaces (P = .908). Discussion and Conclusions: These data suggest that with ligature-induced peri-implantitis, both time and periodontal pathogens affect all surfaces equally after 60 days.