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By Y. F. Jia

Arsenic constitutes a major contaminant for the hydrometallurgical industry. Its removal and immobilization from process effluents typically involves lime neutralization and co-precipitation with ferric iron (Fe (III)/As(V)>3). Alternatively, precipitation of scorodite (FeAsO4?2H2O (cr)) may be applied to arsenic fixation. The mechanism of arsenic fixation in the former process has been suggested to be surface adsorption. Unequivocal characterization of these products is difficult because of their amorphous nature hence a variety of methods need to be applied including the particularly powerful method, extended x-ray absorption fine structure (EXAFS) spectroscopy. In this study, we have investigated the preparation of arsenate-adsorbed ferrihydrite with the purpose to compare its structure to that of Fe(III)-As(V) co-precipitates and scorodite (both amorphous and crystalline). Furthermore the solubilities of these Fe(III)-As(V) solids are measured as a function of pH. Their structures are elucidated and correlated to their solubilities and thereby the application of these findings to the practice of arsenic removal and disposal is assessed.

Jan 1, 2003

By Baoxiang Zhang, Jing Zhang

"As extruded Mg-9Zn-0.6Zr-2Er magnesium alloys were hot-rolled at 400°C, followed by solution treatment at 400 °c for 1. 5h and artificial aging at 200°C for 10h. Microstructures and tensile mechanical properties of the alloys after hot rolling, solution and aging treatment were examined respectively. Optical micrographs of the as-rolled and as-solution alloys showed fine grain structures, due to the formation of Er-and Zn-bearing compounds at grain boundaries which obviously improved the thermal stability of the alloy. Yield strength as high as about 335 MPa was obtained for the as-rolled alloy, showing that the mechanical properties of the alloy was greatly benefit from the grain refinement and dynamic precipitation of fine MgZn2 during hot rolling. Due to solution heat treatment, vast majority of the Mg-Zn phases dissolved into the matrix, and precipitated out again as fine dispersoid during the subsequent aging, resulting in an enhanced aging-hardening effect.IntroductionWith high specific strength and low density, magnesium alloy has stimulated significant interest for the applications in microelectronics, aerospace and automobile industries. Due to its HCP structure, magnesium alloys exhibit relatively poor strength and ductility. Great efforts have been made to improve the properties of magnesium alloys.Thermo-mechanical processing which combined with subsequent heat treatment can strengthen magnesium alloys due to the strain-hardening mechanism, homogeneous distribution of second particles and grain refinement [1, 2]. However, commercial wrought magnesium alloys have high tendency of grain growth at high temperature due to lack of effective solutions to stabilize the microstructure [3, 4, and 6]. But Magnesium-RE alloys containing high rare earth were reported to have remarkable thermal-stability, Rare earth (RE), such as Y, Nd, Yb, Gd, Ce, were known to form second-phase particles that have higher thermal stability combining with Zn and matrix in Mg[12-17]."

Jan 1, 2012

By Xinli Wang, Matthew Andriese, Jiann-Yang Hwang, Zhiwei Peng, Byoung-Gon Kim

"The microwave dielectric properties of silicon dioxide at frequencies of 915 and 2450 MHz were characterized in the temperature range of 24 to approximately 1000 °C using the cavity perturbation technique. It is shown that the relative dielectric constant of silicon dioxide at both frequencies remains almost unchanged below 500 °C, above which there is a slight increase of 2%. The relative dielectric loss factor of silicon dioxide exhibits a strong temperature dependence above 500 °C and increases by approximately 7 and 5 times at 915 and 2450 MHz, respectively. The substantial increase in the relative dielectric loss factor is mainly attributed to the enhanced dielectric polarization and accelerated electrical transport in silicon dioxide at elevated temperatures.IntroductionSilicon dioxide (Si02) is usually considered a microwave transparent material due to its poor absorption capability at room temperature [1]. This characteristic has led to various applications of silicon dioxide in microwave processing of materials and communication. For instance, Si02 has been used to produce sample holders for microwave heating and substrates for electronic devices [2,3]. These applications generally require the material to withstand high temperatures under microwave irradiation. This indicates that microwave absorption capabilities of silicon dioxide at elevated temperatures are also important for its utilization.The microwave absorption capability of Si02 can be determined based on dielectric characterization (permittivity measurement) of the material at commonly used microwave frequencies, 915 and 2450 MHz, in a broad temperature range. To date, however, no detailed work on the dielectric properties (permittivity) of silicon dioxide at high temperatures has been reported. The present work is aimed to study the dielectric properties of silicon dioxide from room temperature to approximately 1000 °C at 915 and 2450 MHz. The results show that the permittivity of silicon dioxide has a strong temperature dependence above 500 °C, suggesting a substantial increase in its microwave absorption capability."

Jan 1, 2013

By Monteirom Sergio N., Romulo L. Loiola, Giulio R. Altoe, Noan Simonassi, Frederico M. Margem

"The environmental concern is creating pressure for the substitution of high energy consumption materials for natural and sustainable ones. Compared to synthetic fibers, natural fibers have shown advantages in technical aspects such as flexibility and toughness. So there is a growing worldwide interest in the use of these fibers. Buriti fiber extracted from buriti palm tree (Mauritia flexuosa), presents some significant characteristic, but until now only few studies on buriti fiber were performed. This work aims to make the analysis of the tensile strength of epoxy composites reinforced with buriti fibers. This analysis was performed in fibers with diameters between 0.1 and 0.4 mm. Those fibers were incorporated into the epoxy matrix with volume fraction from 0 to 30%. The fiber diameters were measured by a profile projector. After fracture the specimens were analyzed by a SEM (scanning electron microscope).IntroductionNatural fibers with high amount of cellulose, also known as lignocellulosic fibers, have been used from primeval times of our civilization. In the last century, synthetic fibers such as nylon, carbon, aramid and glass fibers gained interest owing to superior strength and precise dimensional control. Natural fibers were then replaced by synthetics in many fields such as textiles, sports goods and appliances. In the past decades, however, environmental issues drawn, once again, the attention to lignocellulosic fibers as possible substitute for intensive energy-consuming and long term polluting synthetics, specially the glass fiber(1). In particular, research works have disclosed the potential advantages associated with the use of lignocellulosic fibers as the reinforcing phase in polymer composites(2-3). Among the advantages it is worth mentioning the renewability, recyclability, biodegradability and the fact that natural fibers are neutral with respect to CO2 emissions responsible for global warming. In addition to environmental benefits(l,10) the lignocellulosic fibers present economical advantages, such as worldwide abundance and comparatively low costs as well as some technical properties associated with flexibility and toughness( 4), which contribute to the performance of automobile components fabricated with natural fibers composites(l 1-13)."

Jan 1, 2013

By Thomas Gliick, Jianming Lu, David Dreisinger

"The Boleo project of Baja Mining (Vancouver) will process a mixed oxide-sulfide ore using an acid oxidation and reduction process in seawater to extract copper, zinc, cobalt and manganese. Copper will be extracted via SX-EW as copper cathode, zinc will be recovered as a zinc sulphate monohydrate crystal and cobalt will be produced as a cobalt cathode product after phosphinic acid extraction. Manganese may be recovered from the final solvent extraction raffinate by precipitation as manganese carbonate.The development of the cobalt recovery process (solvent extraction and electrowinning) will be discussed. The pilot plant solvent extraction circuit and subsequent bench and small pilot testing of cobalt electrowinning will be discussed. The Boleo project will produce approximately 1708 tonnes per armum of cobalt metal when fully commissioned.INTRODUCTIONThe Boleo property is held by the Mexican company, Minera y Metalllrgica del Boleo S.A. de C.V. (MMB). MMB is owned 70% by Baja Mining Corp. and 30% by a consortium of Korean companies consisting of KORES - Korea Resources Corporation, LS Nikko Copper, Hyundai Hysco, SK Networks and Iljin Copper. The project is fully financed and is now under construction with an expected startup in early 2013 .Average annual production, for the first six years for each of the metals is forecast as: 56,697 tonnes of copper cathode, 1,708 tonnes of cobalt cathode and 25,364 tonnes of zinc sulphate monohydrate. The project has an average life-of-mine cash cost (based on the three year trailing average metal prices, as of December 31, 2009, in accordance with SEC guidelines) of -$0.29/lb Cu, net of by-product credits for cobalt and zinc and with no credit for manganese production. There is the potential to produce up to 220,000 tonnes per armum of manganese carbonate (- 100,000 tpa contained Mn) via the relatively simple addition of a small number of unit operations to the proposed plant. The recovery of manganese metals from the manganese carbonate intermediate material is discussed in a separate paper in this proceeding."

Jan 1, 2012

By J. E. Dutrizac

The behaviour of the lanthanide elements during the precipitation of sodium and potassium jarosites at 98oC from sulphate media was systematically investigated. The lower atomic weight lanthanide elements (La to Gd) are characterized by the limited solubility of their alkali-lanthanide sulphates, such as NaNd(SO4)2?H2O, which commonly contaminate the jarosite precipitates. Hence, single phase jarosite-type compounds were precipitated only from solutions containing <0.4 g/L of the La to Sm lanthanides. The sulphates of the heavier atomic weight lanthanide elements (Tb to Lu) have significantly higher solubilities such that solutions containing up to 10 g/L of the individual lanthanides could be investigated without the precipitation of alkali-lanthanide sulphate species. Even at the highest lanthanide concentrations, however, none of the jarosite precipitates incorporated more than 0.3 wt% of any of the lanthanide elements. Comparable levels of lanthanide incorporation were noted in both Na-jarosite and K-jarosite. Although the mass of the jarosite precipitate increased with increasing ferric sulphate concentration or with increasing pH, the extent of lanthanide incorporation was not significantly affected. Clearly, the trivalent lanthanide elements do not substitute extensively for trivalent iron in the jarosite structure. This behaviour likely reflects the significantly lower hydrolyzability and larger size of the trivalent lanthanide ions relative to ferric ions.

Jan 1, 2003

By S. N. Ashrafizadeh

Nowadays, hard carbides have found various industrial application in the manufacture of cutting and drilling tools as well as metal forming devices. About 60% of the world tungsten production is consumed in the manufacture of hard carbide pieces. Regarding the high economic value of hard carbide components, i.e., Ni, Co, TaC, TiC, and WC, their recovery from scrap species is attracting much interest. In the current research, the cobalt and tungsten content were recovered from scrap cemented carbide pieces through the application of high voltage electrolysis in nitric acid media. By this method, cobalt and tungsten were initially recovered as cobalt nitrate and tungstic acid, respectively. The precipitate of tungstic acid was calcined at 800ºC after being washed twice with distilled water. A pure tungstic oxide was obtained. The effects of current density, electrolyte concentration, speed of agitation, and the surface area of the anode on the efficiency of the electrolysis process were investigated. The optimum conditions of current density of 1500 A/m2, an acid concentration of 1.5 M, and a cell temperature in the vicinity of 60 to 80ºC were obtained. At the optimum conditions, an acceptable rate of collapse for the anodic carbide pieces of about 3.1 g/h was achieved, which remained constant up to the completion of the recovery process without any passivation .

Jan 1, 2003

By Evan Jamieson

The conditions under which various iron(III) oxy-hydroxides phases precipitate from iron(III) chloride and sulfate solutions at ambient temperatures (<60°C) are reviewed. Many of these precipitates are slow settling and gelatinous but ultimately transform into other more stable or crystalline phases. The phase that forms depends upon the rate of precipitation and pH. A comparison has been made of the iron(III) oxides formed upon the neutralisation of various iron(III) solutions with caustic, slaked lime or slaked magnesia which provide different rates of neutralisation and slowly dissolving solids with localised high pH. Mössbauer spectra of ferrihydrites precipitated under these different conditions are compared and interpreted. Particular attention is paid to the settling rate and settled volume which is likely to relate to industrial thickener and filter performance. It is shown that in pure chloride solutions, poorly settling ferrihydrite is usually produced at 20oC regardless of the choice of base. However in sulfate solutions fast settling precipitates are produced using lime and magnesia but not with caustic. In mixed chloride/sulfate solutions, optimum settling rates occur when the molar ratio of [SO4]2to Fe3+ is about 1:1 and when the sulfate concentration is <0.20 M. It is proposed that ?dense amorphous basic iron sulfate? or well-ordered ferrihydrite is formed on slowly dissolving lime or magnesia surfaces. Implications for industrial liquors are considered.

Jan 1, 2003

By Akita Ito, Sumio Kato, Mikio Sugai, Shinichi Nakata

"Spark Plasma Sintering (SPS) is a newly developed method for the sintering of metal and ceramic powders, and completes their densification at low temperature and in short period. The SiC powder was synthesized from diatomite and graphite or carbon black by heating at 1 450°C for 1 hr in an argon atmosphere. The synthesized SiC powder was heated at 1500-1800°C, 50 MPa for 15-18 min by SPS. The relative density of sintered SiC body increased with the rise in the temperature. The oxidation of the surface of the SiC particle and impurities in SiC from diatomite greatly influenced the sintering promotion of SPS.IntroductionThe SiC has high hardness because of the covalent bonding, and is also excellent in thermal and chemical stability. However, it is difficult to obtain a dense SiC sintered body by the combustion heating-method. Therefore, the dense SiC bodies have been made by the use of additives and I or the hot pressing (HP) method.In this study, the SiC powder was synthesized by using diatomite of natural products and graphite, and carbon black of reagent as raw materials, and the relationship between the properties of SiC powders prepared at various synthetic conditions and the density of sintered body by SPS was examined."

Jan 1, 2000

By Shadia J. Ikhmayies

"Cadmium sulfide thin films were prepared on glass substrates by the spray pyrolysis technique at a substrate temperature of 490°C. Some of the films were etched by HC1 in distilled water, others were heat treated in nitrogen atmosphere, and another set of films was first etched by HC1 and then annealed. Room temperature impedance spectroscopy measurements on the films were performed using coplanar geometry in the dark and in room light in the frequency range 20 Hz to 1 MHz. The experimental data were represented by complex plane diagrams and showed one well-defined semicircle in the high frequency region. Hence the equivalent circuit that models the CdS: In thin films was found to be a single RC circuit, which indicates the bulk conduction through the grains. The influence of treatments on the electrical properties was investigated.IntroductionCadmium sulfide (CdS) is a brilliant II—VI semiconductor material with a direct band gap of 2.42 eV at room temperature. It has many outstanding physical and chemical properties, which have promising applications in multiple technical fields including photochemical catalysis, gas sensor, detectors for laser and infrared, solar cells, nonlinear optical materials, various luminescence devices, optoelectronic devices and so on [1]. There are different methods to prepare undoped and doped CdS films, such as rf sputtering [2] chemical bath deposition (CBD) [3], pulsed laser deposition (PLD) [4], and spray pyrolysis (SP) [5-11]. Of these methods, spray pyrolysis represents the less expensive option, and can produce large area high-quality low cost thin films [12]."

Jan 1, 2012

By Ian Masters, A. R. Khoei, D. T. Gethin

This paper describes an experimental investigation into the effects of process parameters on product quality during an aluminum recycling process. In order to build a model relating recovery to the process parameter variables and then use the model for prediction, process optimisation, or process control, a historical data analysis is employed by observing patterns in the datalogged information at IMCO Recycling Ltd. In previous work, we emphasised the importance of expressing the results of an experiment quantitatively, by implementation of a Taguchi approach, to facilitate understanding, interpretation and implementation. This research presents the technical tools that are needed to achieve quality improvement in recycling of aluminum. In this study we apply the use of historical data matching through a Taguchi orthogonal analysis, in order to control and improve the quality characteristic. For this purpose, a numerical model is developed to characterise the inputs and outputs of the process. A response surface methodology (RSM) is employed to find a suitable approximation for the true functional relationship between response and the process parameter variables. The method of least squares is used to estimate the approximating polynomials. Subsequently, Taguchi's method is used to determine the relative significance of each of the parameters. Finally, process management software (written in Visual Basic) is described, and its interface with the process modelling and optimisation routines is discussed.

Jan 1, 2000

By Shirley Cosin, Guillermo R. Martín-Cortés, Francisco R. Valenzuela-Díaz, Jorge E. Di Rito, Valquiria F. J. Kozievitch

"A procedure that is being studied as a potential method for correct disposal of industrial wastes by incorporation on common clay bodies in the fabrication of structural ceramic products as bricks, blocks and roof tiles. The objective of this paper is to present the results obtained with mixtures of unburned sanitary ware wastes with a common clay from Jundiai, São Paulo, Brazil. Preliminary tests of incorporation (1,0% to 30,0% in weight) were made with hand formed spherical test bodies. With the proportion that presented spheres with the higher compression strength after drying and after firing (950°C) prismatic samples were extruded. Based on the ceramic properties of those mixtures an industrial test was performed. Six hundred hallow blocks containing 30% waste were fabricated and presented ceramic properties similar to those without incorporation. Introduction The sanitary ware segment has a very great prominence in South America, placing Brazil as one of the greater producers of the world.. Inside the country, the city of Jundiai, in the State of São Paulo is the greater producer region of this ware. Great part of the material is destined to exportation and daily it is produced high number parts. High exportation requirements make that the amount of powder waste rejects reach astronomical volumes. Until the moment too small part of that material it is re-taken with advantage, because in the own segment, there is not an economic viability, by the fact of the exigencies concerning the quality of the final product [1]. If from one side it exists that material that at the moment is deposited in landfills, or stored at the patio’s factories, from the other side the exigency of adopting exploitation rules, recycling and obedience to Laws relative to the environment as ABNT 10400, therefore it is a material that if well studied, it will certainty have a noble destiny [1]."

Jan 1, 2008

By P. G. Schirk, D. J. Roth

ALTEK has developed a processing system that can receive large pieces of dross & bath, of various metal contents, and reduce and separate these highly metallic concentrates into oxides and non-metallics. This system achieves these results without grinding the metallics into fines. Its unique feature results in the preservation of metallic unit in its largest possible size, which allows for maximum .metal recoveries. The Tumbler, an ALTEK-Didion International joint development, and the ALTEK High Velocity Impacting System (HVIS) are the key elements to this process. This paper will explore the advantage of this cold cleaning system over the direct melting of the raw dross in the reduction of landfill waste. The system also works well for removal of the aluminum from bath from primary smelters.

Jan 1, 2000

By F. M. Doyle, K. Sreenivasarao

Copper and cadmium metal has been recovered from dilute (3 X 10-4 mol/dm3 ) chloride solutions by ion flotation with dodecysulfate, followed by electrolysis. This approach should facilitate treatment of effluents too dilute for effective direct electrolysis. . The adsorption density of metal dodecylsulfate complexes on bubble surfaces was estimated from surface, tension data, and compared well with experimentally-observed metal removal kinetics, and ultimate recoveries. Copper and cadmium were recovered by electrolyzing the foamate, using steel wool cathodes and a graphite anode. The stability constants of the copper and cadmium dodecysulfate complexes are estimated, and used to analyze the thermodynamics of electrolysis. Dodecysulfate was unaffected by the electrolysis process, and hence could be recycled to ion flotation. A conceptual flowsheet for an overall effluent-treatment process is presented.

Jan 1, 1997

By Iris Filzwieser

The secondary copper producer, Montanwerke Brixlegg AG (Austria), produces 73 000 tonnes of cathodic copper per year using ISA tankhouse technology. METTOP GmbH (Austria) evaluated the different anode qualities from the plant with relation to the current efficiency and specific energy consumption. Parameters including the chemical and physical anode quality, current and current density distribution at each cathode, voltage, and distance between each cathode and anode were examined. In addition, the temperature, chemical analysis, and conductivity of the electrolyte was determined for each investigated cell, as well as the anode weight, anode scrap, cathode sheet, and short circuits. Metallographic analysis was also performed on selected dendrites. The investigations resulted in specific improvements in the tankhouse process including the level of anode impurities, and future projects are planned for further tankhouse optimization.

Jan 1, 2006

By M. J. Collins, L. C. Trytten, K. R. Buban, I. M. Masters

Both pressure leaching of zinc concentrate, in an autoclave, and atmospheric leaching, in stirred tanks, have been employed in the expansion of zinc production at plants employing roast-leach-electrowin technology. These direct leaching methods result in the conversion of the sulphur in the feed to the elemental form, rather than to sulphur dioxide, decoupling zinc production from acid production. Atmospheric and pressure leaching methods are also readily implemented over a wide range of production rates. In choosing the best technology for expansion, capital and operating costs, zinc recovery, byproduct quality and the compatibility of recycle streams with the existing refinery must be compared. Leach testwork with several zinc concentrates using both methods has been performed by Dynatec. Recent results are presented, along with a discussion of their implications for process selection.

Jan 1, 2000

By Robert T. Oxnard

"EXECUTIVE SUMMARYThe history of Refractory Recycling indicates there was little recycling until the 1950s. Energy incentives were the primary reason for the beginnings of a recycling effort by the refractory brick manufacturers. Quality benefits quickly became evident and fewer rejects were the result. Today, economic factors including higher valued raw materials and increased competition are the driving forces of refractory recycling.There are some success stories in refractory recycling but we have a long way to go. Few incentives, quality concerns, relatively cheap energy, comparatively lax government regulations, inexpensive landfills and inexpensive substitutes make recycling a difficult choice for many companies. Marketing advantages such as ISO 14000, eliminating multiple audits and reduced liability exposure can tip the scales toward recycling viability. Increasingly, the ideological philosophy of a company, a desire to minimize environmental impact and develop favorable public and other interested party perceptions can drive recycling and waste minimization efforts.Recycled materials can be more trouble ""up front"" and harder to ""manage"" due to their suspect quality. However, due to their nearly inexhaustible supply and the fact that once developed, they constantly contribute to the bottom line, they are certain to be the materials of the future. Waste refractory materials will likely see the same bright future as the steel scrap yards and slag piles of yesterday. In hindsight, we will realize that now was the perfect time to prepare and plan for the bright future of refractory recycling."

Jan 1, 2000

By Jing Zhang, Chenguang Bai, Fusheng Pan

"The microstructure and hot deformation behaviour of an Er-modified Mg-Zn-Ai alloy were evaluated. The results showed that the addition of rare-earth Er changed the morphology of the quasi-continuous grain boundary networked eutectic compound to globular particles. Moreover, a self-strengthening effect was identified for the alloy, which determined its deformation behavior. After hot extrusion, the yield strength and elongation to failure of the Mg-Zn-AI-Re alloy at 200°C were increased by 105% and 120%, respectively, due to an emerged dynamic precipitation strengthening mechanism.IntroductionMagnesium alloys are attracting increasing attention for applications in automobile, electronic devices and hand tools for weight reduction and higher fuel efficiency, because of their lightweight and a high specific strength. However, application of Mg is still very limited. The largest applications are still those non load-bearing castings used at room temperature, such as box case, housing, and covering. One of the main reasons is the inadequate absolute strength both at room temperature and elevated temperatures (> 100°C) of the commercially used AZ, AM series alloys, due to the incoherent interface between the secondary phase y-Mg17AI12 and Mg matrix, as well as the low thermal-stability of the y phase [1]. Besides, the heat-resistant magnesium alloys which contain rare earth (Re) as the main alloying element are very expensive. The other reason is their poor deformability. The key solution is therefore to develop low-cost heat -resistant wrought alloys."

Jan 1, 2012

By Ana Bohé

Nowadays, Gas-solid processes are widely used in the industry. The chloration and carbochlorination of metallic compounds are some of this kind of non catalitic heterogeneous reactions. In particular those related with extractive metallurgy of refractory elements (Zr, Ti, Nb, Ta, RE, etc). The development of materials to be used in reactors at elevated temperatures and with high corrosion performance, enhance the application of this kind of processes. Although they are currently carried out in the production of many comodities, the mechanism of most of them are yet not well understood. The present work is a deep discussion on the most important aspects to take into account for determining the mechanism of gas- solid reaction, and those criteria fulfil in this analysis were applied to chlorination and carbochlorination examples. The microstructural characteristic of solids, the mass and heat transfer phenomenon, the adsorption and desorption of gaseous species on active surface, surface diffusion processes and chemical elementary steps, which are the mainly contributions to the mechanism of these reactions were analysed. Furthermore, the effect of them on the reactivity of solids and the control step of the reactions were determined. The application of catalitic mathematical models to this kind of reaction and the modification for the better interpretation of experimental results is also undertaken. The most appropriate experimental procedures for following these reactions and the microstructural characterization techniques needed to be use in each case, there limits and applicability are also indicated.

Jan 1, 2006

By Jamil M. Khalifeh, Shadia J. Ikhmayies, Bothina A. Hamad

"The structural and electronic properties of cubic d -NbN are investigated using density functional theory (DFT) and all-electron full potential linearized augmented plane wave method (FPLAPW). The equilibrium structural parameters are determined by fitting the total energy as a function of volume to the Murnaghan's equation of state. We calculated the total and partial densities of states (DOS) and compared them with those computed by different authors. Our DOS at Fermi level is found to be very close to the experimental value. The band structure is computed, discussed and used to find the characteristic energy separations. Valence electron density contours are recorded and discussed. We deduced the partial charge densities of different bands and binding energies of valence core levels and compared them with experimental and theoretical results obtained by different authors.IntroductionNiobium nitride has been intensively investigated over the last decades because of its interesting physical properties and technological applications (superconducting microdevices, microelectronic, catalytic probes, and hard coatings) [l]. While the group IV transition metal nitrides (TMN) mainly crystallize in the cubic NaCl structure (Bl type), those of group V and VI nitrides occur as different phases. Thus for niobium nitride, many phases have been reported in the literature: cubic fcc d -NbN, tetragonal ? -Nb4N3, hexagonal d -NbN, hexagonal e -NbN, and low nitrogen content hexagonal ß -Nb2N [l, 2].Structural and electronic properties of niobium nitride were investigated theoretically and experimentally by many authors. For example, in 1975 Schwarz [3] obtained the partial density of states for NbC and NbN from APW band structure calculations. In 1975 Kallne and Pessa [4] studied the electronic structure of Nb, NbC and NbN by using X-ray emission. In 2003 Amriou et al. [5] studied the electronic structure and bonding mechanism of NbC and NbN compounds using first principle total energy calculations using the full-potential linearized augmented plane wave method. Also in 2006 Sanjines et. al [l] studied the electronic structure of the hexagonal~Nb2N, hexagonal' d -NbN, and cubic d -NbN thin fihns by using X-ray photoemission spectroscopy. They [l] also calculated the densities of states for these phases and used them in the interpretation of the experimental valance band spectra. Most of these studies are old and there is a need for more recent studies. According to our knowledge, there are little comprehensive theoretical studies on this subject by using FP-LAPW method [5], which proved its ability to give accurate results. In this work we used the FP-LAPW method to study the structural and electronic properties of the cubic (fee) o-NbN (space group Fm-3m, prototype NaCl) crystal."

Jan 1, 2013