Density functional theory investigation of 3d, 4d, and 5d 13-atom metal clusters

The knowledge of the atomic structure of clusters composed by few atoms is a basic prerequisite to obtain insights into the mechanisms that determine their chemical and physical properties as a function of diameter, shape, surface termination, as well as to understand the mechanism of bulk formation. Due to the wide use of metal systems in our modern life, the accurate determination of the properties of 3d, 4d, and 5d metal clusters poses a huge problem for nanoscience. In this work, we report a density functional theory study of the atomic structure, binding energies, effective coordination numbers, average bond lengths, and magnetic properties of the 3d, 4d, and 5d metal (30 elements) clusters containing 13 atoms, M(13). First, a set of lowest-energy local minimum structures (as supported by vibrational analysis) were obtained by combining high-temperature first- principles molecular-dynamics simulation, structure crossover, and the selection of five well-known M(13) structures. Several new lower energy configurations were identified, e. g., Pd(13), W(13), Pt(13), etc., and previous known structures were confirmed by our calculations. Furthermore, the following trends were identified: (i) compact icosahedral-like forms at the beginning of each metal series, more opened structures such as hexagonal bilayerlike and double simple-cubic layers at the middle of each metal series, and structures with an increasing effective coordination number occur for large d states occupation. (ii) For Au(13), we found that spin-orbit coupling favors the three-dimensional (3D) structures, i.e., a 3D structure is about 0.10 eV lower in energy than the lowest energy known two-dimensional configuration. (iii) The magnetic exchange interactions play an important role for particular systems such as Fe, Cr, and Mn. (iv) The analysis of the binding energy and average bond lengths show a paraboliclike shape as a function of the occupation of the d states and hence, most of the properties can be explained by the chemistry picture of occupation of the bonding and antibonding states.

Electrodeposition of copper on titanium wires: Taguchi experimental design approach

Electrodeposition of thin copper layer was carried out on titanium wires in acidic sulphate bath. The influence of titanium surface preparation, cathodic current density, copper sulphate and sulphuric acid concentrations, electrical charge density and stirring of the solution on the adhesion of the electrodeposits was studied using the Taguchi statistical method. A L(16) orthogonal array with the six factors of control at two levels each and three interactions was employed. The analysis of variance of the mean adhesion response and signal-to-noise ratio showed the great influence of cathodic current density on adhesion. on the contrary, the other factors as well as the three investigated interactions revealed low or no significant effect. From this study optimized electrolysis conditions were defined. The copper electrocoating improved the electrical conductivity of the titanium wire. This shows that copper electrocoated titanium wires could be employed for both electrical purpose and mechanical reinforcement in superconducting magnets. (C) 2008 Elsevier B.V. All rights reserved.

Behaviour of biofuel addition on metallurgical properties of sinter

Blast furnace gas yield is essentially controlled by a gas-solid reaction phenomenon, which strongly influences hot metal manufacturing costs. As a result of rising prices for reducing agents on the international market, Companhia Siderurgica Nacional decided to inject natural gas into its blast furnaces. With more gas inside the furnace, the burden permeability became even more critical. To improve blast furnace gas yield, a new technological approach was adopted; raising the metallic burden reaction surface. To that end, a special sinter was developed with permeability being controlled by adding micropore nucleus forming agents, cellulignin coal, without, however, degrading its mechanical properties. This paper shows the main process parameters and the results from physicochemical characterisation of a sinter with controlled permeability, on a pilot scale, compared to those of conventional sinter. Gas flow laboratory simulations have conclusively corroborated the positive effects of micropore nucleus forming agents on enhancing sinter permeability.

Ecodesign methods focused on remanufacturing

Understanding the product`s `end-of-life` is important to reduce the environmental impact of the products` final disposal. When the initial stages of product development consider end-of-life aspects, which can be established by ecodesign (a proactive approach of environmental management that aims to reduce the total environmental impact of products), it becomes easier to close the loop of materials. The `end-of-life` ecodesign methods generally include more than one `end-of-life` strategy. Since product complexity varies substantially, some components, systems or sub-systems are easier to be recycled, reused or remanufactured than others. Remanufacture is an effective way to maintain products in a closed-loop, reducing both environmental impacts and costs of the manufacturing processes. This paper presents some ecodesign methods focused on the integration of different `end-of-life` strategies, with special attention to remanufacturing, given its increasing importance in the international scenario to reduce the life cycle impacts of products. (C) 2009 Elsevier Ltd. All rights reserved.

Efficiency and feasibility of product disassembly: A case-based study

The productivity associated with commonly available disassembly methods today seldomly makes disassembly the preferred end-of-life solution for massive take back product streams. Systematic reuse of parts or components, or recycling of pure material fractions are often not achievable in an economically sustainable way. In this paper a case-based review of current disassembly practices is used to analyse the factors influencing disassembly feasibility. Data mining techniques were used to identify major factors influencing the profitability of disassembly operations. Case characteristics such as involvement of the product manufacturer in the end-of-life treatment and continuous ownership are some of the important dimensions. Economic models demonstrate that the efficiency of disassembly operations should be increased an order of magnitude to assure the competitiveness of ecologically preferred, disassembly oriented end-of-life scenarios for large waste of electric and electronic equipment (WEEE) streams. Technological means available to increase the productivity of the disassembly operations are summarized. Automated disassembly techniques can contribute to the robustness of the process, but do not allow to overcome the efficiency gap if not combined with appropriate product design measures. Innovative, reversible joints, collectively activated by external trigger signals, form a promising approach to low cost, mass disassembly in this context. A short overview of the state-of-the-art in the development of such self-disassembling joints is included. (c) 2008 CIRP.

Dynamic behavior analysis of drill-threading process when machining AISI Al-Si-Cu(4) alloy

Conventional threading operations involve two distinct machining processes: drilling and threading. Therefore, it is time consuming for the tools must be changed and the workpiece has to be moved to another machine. This paper presents an analysis of the combined process (drilling followed by threading) using a single tool for both operations: the tap-milling tool. Before presenting the methodology used to evaluate this hybrid tool, the ODS (operating deflection shapes) basics is shortly described. ODS and finite element modeling (FEM) were used during this research to optimize the process aiming to achieve higher stable machining conditions and increasing the tool life. Both methods allowed the determination of the natural frequencies and displacements of the machining center and optimize the workpiece fixture system. The results showed that there is an excellent correlation between the dynamic stability of the machining center-tool holder and the tool life, avoiding a tool premature catastrophic failure. Nevertheless, evidence showed that the tool is very sensitive to work conditions. Undoubtedly, the use of ODS and FEM eliminate empiric decisions concerning the optimization of machining conditions and increase drastically the tool life. After the ODS and FEM studies, it was possible to optimize the process and work material fixture system and machine more than 30,000 threaded holes without reaching the tool life limit and catastrophic fail.

A Fault-Tolerant Manipulator Robot Based on H(2), H(infinity), and Mixed H(2)/H(infinity) Markovian Controls

This paper develops a Markovian jump model to describe the fault occurrence in a manipulator robot of three joints. This model includes the changes of operation points and the probability that a fault occurs in an actuator. After a fault, the robot works as a manipulator with free joints. Based on the developed model, a comparative study among three Markovian controllers, H(2), H(infinity), and mixed H(2)/H(infinity) is presented, applied in an actual manipulator robot subject to one and two consecutive faults.

Robot measuring form errors

This work presents an automated system for the measurement of form errors of mechanical components using an industrial robot. A three-probe error separation technique was employed to allow decoupling between the measured form error and errors introduced by the robotic system. A mathematical model of the measuring system was developed to provide inspection results by means of the solution of a system of linear equations. A new self-calibration procedure, which employs redundant data from several runs, minimizes the influence of probes zero-adjustment on the final result. Experimental tests applied to the measurement of straightness errors of mechanical components were accomplished and demonstrated the effectiveness of the employed methodology. (C) 2007 Elsevier Ltd. All rights reserved.

Logistics information systems adoption: an empirical investigation in Brazil

Purpose - The purpose of this paper is to examine whether the level of logistics information systems (LIS) adoption in manufacturing companies is influenced by organizational profile variables, such as the company`s size, the nature of its operations and their subsectors. Design/methodology/approach - A review of the mainstream literature on US was carried out to identify the factors influencing the adoption of such information systems and also some research gaps. The empirical study`s strategy is based on a survey research in Brazilian manufacturing firms from the capital goods industry. Data collected were analyzed through Kruskall-Wallis and Mann Whitney`s non-parametric tests. Findings - The analysis indicates that characteristics such as the size of companies and the nature of their operations influence the levels of LIS adoption, whilst comparisons regarding the subsectors appeared to be of little influence. Originality/value - This is the first known study to examine the influence of organizational profiles such as size, nature of operations and subsector on the level of US adoption in manufacturing companies. Moreover, it is unique in portraying the Brazilian scenario on this topic and addressing the adoption of seven types of LIS in a single study.

Industrial challenges in grinding

This keynote paper aims at analyzing relevant industrial demands for grinding research. The chosen focus is to understand what are the main research challenges in the extensive industrial use of the process. Since the automotive applications are the most important driving forces for grinding development, the paper starts with an analysis on the main trends in more efficient engines and the changes in their components that will affect the grinding performance. A view from 23 machine tool builders is also presented based on a survey made in interviews and during the EMO and IMTS machine tool shows. Case studies received by the STC G members were used to show how research centers and industries are collaborating. A view from the authors and the final conclusions show hot topics for future grinding research. (C) 2009 CIRP.

Remote control of CNC machines using the CyberOPC communication system over public networks

During the last few years, the evolution of fieldbus and computers networks allowed the integration of different communication systems involving both production single cells and production cells, as well as other systems for business intelligence, supervision and control. Several well-adopted communication technologies exist today for public and non-public networks. Since most of the industrial applications are time-critical, the requirements of communication systems for remote control differ from common applications for computer networks accessing the Internet, such as Web, e-mail and file transfer. The solution proposed and outlined in this work is called CyberOPC. It includes the study and the implementation of a new open communication system for remote control of industrial CNC machines, making the transmission delay for time-critical control data shorter than other OPC-based solutions, and fulfilling cyber security requirements.

An efficient heuristic for total flowtime minimisation in no-wait flowshops

In this paper, we address the problem of scheduling jobs in a no-wait flowshop with the objective of minimising the total completion time. This problem is well-known for being nondeterministic polynomial-time hard, and therefore, most contributions to the topic focus on developing algorithms able to obtain good approximate solutions for the problem in a short CPU time. More specifically, there are various constructive heuristics available for the problem [such as the ones by Rajendran and Chaudhuri (Nav Res Logist 37: 695-705, 1990); Bertolissi (J Mater Process Technol 107: 459-465, 2000), Aldowaisan and Allahverdi (Omega 32: 345-352, 2004) and the Chins heuristic by Fink and Voa (Eur J Operat Res 151: 400-414, 2003)], as well as a successful local search procedure (Pilot-1-Chins). We propose a new constructive heuristic based on an analogy with the two-machine problem in order to select the candidate to be appended in the partial schedule. The myopic behaviour of the heuristic is tempered by exploring the neighbourhood of the so-obtained partial schedules. The computational results indicate that the proposed heuristic outperforms existing ones in terms of quality of the solution obtained and equals the performance of the time-consuming Pilot-1-Chins.

Mechanistic approach to predict real machining time for milling free-form geometries applying high feed rate

An accurate estimate of machining time is very important for predicting delivery time, manufacturing costs, and also to help production process planning. Most commercial CAM software systems estimate the machining time in milling operations simply by dividing the entire tool path length by the programmed feed rate. This time estimate differs drastically from the real process time because the feed rate is not always constant due to machine and computer numerical controlled (CNC) limitations. This study presents a practical mechanistic method for milling time estimation when machining free-form geometries. The method considers a variable called machine response time (MRT) which characterizes the real CNC machine`s capacity to move in high feed rates in free-form geometries. MRT is a global performance feature which can be obtained for any type of CNC machine configuration by carrying out a simple test. For validating the methodology, a workpiece was used to generate NC programs for five different types of CNC machines. A practical industrial case study was also carried out to validate the method. The results indicated that MRT, and consequently, the real machining time, depends on the CNC machine`s potential: furthermore, the greater MRT, the larger the difference between predicted milling time and real milling time. The proposed method achieved an error range from 0.3% to 12% of the real machining time, whereas the CAM estimation achieved from 211% to 1244% error. The MRT-based process is also suggested as an instrument for helping in machine tool benchmarking.

A BEM model applied to failure analysis of multi-fractured structures

Due to manufacturing or damage process, brittle materials present a large number of micro-cracks which are randomly distributed. The lifetime of these materials is governed by crack propagation under the applied mechanical and thermal loadings. In order to deal with these kinds of materials, the present work develops a boundary element method (BEM) model allowing for the analysis of multiple random crack propagation in plane structures. The adopted formulation is based on the dual BEM, for which singular and hyper-singular integral equations are used. An iterative scheme to predict the crack growth path and crack length increment is proposed. This scheme enables us to simulate the localization and coalescence phenomena, which are the main contribution of this paper. Considering the fracture mechanics approach, the displacement correlation technique is applied to evaluate the stress intensity factors. The propagation angle and the equivalent stress intensity factor are calculated using the theory of maximum circumferential stress. Examples of multi-fractured domains, loaded up to rupture, are considered to illustrate the applicability of the proposed method. (C) 2011 Elsevier Ltd. All rights reserved.

Cellulose modified fibres in cement based composites

The objective of the present work is to evaluate the effect of surface modification of cellulose pulp fibres on the mechanical and microstructure of fibre-cement composites. Surface modification of the cellulose pulps was performed with Methacryloxypropyltri-methoxysilane (MPTS) and Aminopropyltri-ethoxysilane (APTS) in an attempt to improve their durability into fibre-cement composites. The surface modification showed significant influence on the microstructure of the composites on the fibre-matrix interface and in the mineralization of the fibre lumen as seen by scanning electron microscopy (SEM) with back-scattered electron (BSE) detector. Accelerated ageing cycles decreased modulus of rupture (MOR) and toughness (TE) of the composites. Composites reinforced with MPTS-modified fibres presented fibres free from cement hydration products, while APTS-modified fibres presented accelerated mineralization. Higher mineralization of the fibres led to higher embrittlement of the composite after accelerated ageing cycles. These observations are therefore very useful for understanding the mechanisms of degradation of fibre-cement composites. (C) 2009 Elsevier Ltd. All rights reserved.