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By H. Fukushima, T. Ohgai, N. Baba

The electrodeposition behavior of Zn and the morphology of the deposited Zn were studied in electrowinning solutions containing polymer additives such as gelatin and polyethylene glycol (PEG). The cathode potential was shifted in a less noble direction and the polarization resistance for Zn deposition increased with increasing concentrations and molecular weights of both gelatin and PEG added to the electrolytic solutions. However, when the molecular weights of these additives exceeded about lxlO4, the cathode was depolarized and the polarization resistance for Zn deposition decreased with increasing molecular weight. The crystal grain size and the (002) orientation of the deposited Zn became smaller when the concentration and molecular weight of the additives increased, and the cathode was polarized.

Jan 1, 2000

By S. Kurama

Incorporation of de-watering sieve waste of borax (TSW) from Etibor Kirka Borax Company (Turkey) on the mechanical and physical properties of a commercial floor tile composition was investigated. In order to achieve this aim, TSW was partially employed in place of feldspar in the standard composition up to 20 wt %. The formulated compositions were wet milled, dried, shaped and then fired at 1190C for a total firing time of 38 minutes (from cold to cold) under industrial conditions. It was found that using of TSW up to 15 wt % improved the physical and mechanical properties of final product. The results indicated a good prospect for TSW as a co-flux in floor tile formulations.

Jan 1, 2006

By Mark Samonds

"Manufacturing processes which involve liquid to solid and solid state transformations in metals encompass a wide variety of physical phenomena. The past twenty years have seen a steady evolution in the complexity and scope of numerical models of these processes, beginning with thermal analyses without phase change. Recently, a few software packages have become available which have true multi-physics capabilities. This permits the treatment of thermal, fluids, stress, electromagnetic, chemical reaction and microstructure development aspects altogether in a fully coupled simulation. This paper will consider various aspects of these types of models.Coupled thermal and fluid flow analyses of continuous castings have been around for fifteen years. Coupled thermal and free surface fluid flow simulations of shape castings have been available for ten years, including view factor radiation models for investment castings. Only recently, however, have fully coupled thermal, fluid, and stress analyses become practical. This implies the reverse coupling of the mechanical deformations to the solution of the energy and momentum equations through modification to the interface heat transfer coefficients and the fluid domain geometry. This has been implemented with a combined eulerian-lagrangian finite element method. Appropriate mechanical constitutive models will also be discussed.Many types of defects need to be predicted in casting processes. Those related to stress include hot tearing, hot cracking, part distortion, and thermal fatigue in dies. Macroporosity, microporosity, and microsegregation are determined by the solidification behavior and microstructure development in a casting. In particular, microporosity is influenced by dissolved gases, the morphology of the mushy zone, the liquid to solid density change, and the local pressure conditions. Macrosegregation is caused by the partitioning of solutes during. solidification and subsequent thermo-solutal convection. An additional transport equation is required for each solute that is being tracked. Computational thermodynamics is being incorporated into these types of analyses to determine transformation temperatures, partition coefficients, densities, and enthalpies. In combination, the microstructure and microporosity models can frequently predict a variety of mechanical models, such as yield strength, tensile strength, and elongation."

Jan 1, 2001

By Dan Wang, Qian Li, Yong-bin Yang, Tao Jiang

"Thiosulfate is one of the most promising non-cyanide lixiviants for gold leaching. However, the undesirable reaction between thiosulfate and copper (II) gives rise to increased reagent consumption, which results in high cost and huge limit to its development. This paper presents study on the effect of ammonia, copper (II) and Cu(NH3)l+ ions on the oxidative decomposition of thioulfate. It shows that the presence of copper (II) and Cu(NH3)l+ can significantly increase the thiosulfate oxidation, while ammonia is relatively unaffected. The oxidation of thiosulfate by copper(II) in the absence of ammonia is fast at first and then decreases as time increased within a certain time, which can postulate that an intermediate product is responsible for the decreased consumption. The effect of ammonia is depended on the interaction with copper (II), which was found to significantly affect the consumption of thiosulfate.IntroductionFor over one century cyanidation is widely used in industrial production of gold, due to its simplity of process and low cost of production. However, cyanide is a highly toxic chemical reagent used dangerously and brings serious environmental pollution. What's more, cyanidation has slow speed of leaching gold and poorly leaching effective for refractory ores. With the exhausting of free-milling gold ores and promoted environmental protection requests, the disadvantage of cyanidation becomes a growing problem. In recent years, more and more research activities have been focused on alternative processes using non-cyanide lixiviants. Among the non-cyanide lixiviants, thiosulfate is considered as the most promising one[l-5].Compared to cyanide, thiosulfate is an inexpensive, nontoxic and less-pollution reagent, which can form complexes with many metal ions. Thiosulfate leaching of gold has an acceptable leaching rate and is insensitivity to impurities. Moreover it presents advantage on the treatment of refractory gold ores such as carbonaceous gold ores, copper gold ores, complex arsenic and sulfur gold ores, and so on[6]."

Jan 1, 2013

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 Suman Das, Justin J. Gambone, Rohan Bansal, Ranadip Acharya

"This paper focuses on modeling of the scanning laser epitaxy (SLE) process that is currently being investigated and developed at the Georgia Institute of Technology. SLE is a laser-based manufacturing process for the creation of equiaxed, directionally solidified and single-crystal deposits of nickel superalloys onto superalloy substrates through melting and resolidifícation of alloy powders using a scanning laser beam. The thermal modeling of the system, done in a commercial CFD software package, simulates a heat source moving over a powder bed and dynamically adjusts the property values for consolidating CMSX-4 nickel superalloy powder. The associated melting and re-solidification process is modeled using an immediate consolidation approach, and the predicted melt depth is compared with the experimental data obtained. For a given position of the beam, geometrical parameters of the melt pool are used to estimate the resulting microstructure. The influence of the processing parameters on the microstructural evolution is also discussed. This work is sponsored by the Office of Naval Research through grants N00173-07-1-G031, N00014-10-1-0526 and N00014-11-1-0670.IntroductionIn order to increase the operating temperature of gas turbine aero engines, investment cast equiaxed turbine airfoils are now often replaced with airfoils that have either directionally solidified columnar or single crystal (SX) microstructure. Wear and damage during operation limits the lifetime of these components and necessitates the replacement of numerous airfoils within the engines. Due to the high cost of producing SX cast turbine blades, the cost of replacing each blade can be several hundred to several thousand dollars. With each engine containing several hundred blades, the cost to replace all blades can reach hundreds of thousands of dollars. Hence, it is of great interest to develop a process that can restore the single crystal microstructure at the locations of material loss and allow for the blades to be repaired and reused rather than be scrapped and replaced."

Jan 1, 2012

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 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 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 Gustavo A. Munoz

Activated carbons owe their adsorption capacities to their extensively developed pore network structure. As a result, these adsorbents generally exhibit high specific surface areas. Currently, granular activated carbons produced from coconut shells are traditionally used for gold recovery by adsorption from cyanide leaching solutions. Magnetic activated carbons (MACs) for gold recovery from cyanide solutions produced from sources other than coconut shells have been developed at the University of Utah by mixing a magnetic precursor with a carbon source, and treating the mixture under controlled conditions of temperature and gas phase composition. The pore size distribution of the activated carbons is dependent on the degree of activation, among other factors. The significance of the MAC pore size distribution on gold adsorption kinetics and gold adsorption capacity is presented.

Jan 1, 2003

By C. Allen, A. Roy, J. W. Evans

A spouted bed electrode (SBE) has been used, in laboratory experiments, to electrowin zinc from zinc chloride electrolytes with the objective of determining the suitability of this electrode for commercial application. Zinc was successfully electrowon at current densities ranging up to 4,38 lA/m2, which are an order of magnitude larger than those used at present in the zinc industry. Current efficiencies, for the cell with the SBE, have been as high as 90% and DC energy consumption as low as 2.8 kWh/kg zinc deposited. The performance of the cell has been measured as a function of current density, anode type, cell diaphragm, addition of tributyl ammonium chloride and purging of the electrolyte (to remove dissolved chlorine).

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 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 V. Kamavaram

Ionic liquids are novel salts used as potential non-aqueous electrolytes for aluminum electrolysis at low temperatures. In the current research di-alkylimidazolium chloride ionic liquids such as 1-butyl-3-methylimidazolium chloride ([BMIM]Cl) and 1-hexyl-3-methylimidazolium chloride ([HMIM]Cl) were investigated for aluminum electrolysis. Melt formed by mixing ionic liquid with AlCl3 is termed as chloroaluminate and is composed of several polymeric chloroaluminate anions. Ionic liquids are studied as electrolytes for aluminum electrowinning and electrorefining of aluminum based materials (A356, A360, & Al-MMC) at low temperatures. Mechanism of aluminum electrodeposition in these chloroaluminate ionic liquid electrolytes was investigated using electroanalytical techniques such as cyclic-voltammetry and chronoamperometry. Aluminum electrodeposition on pure copper substrate in AlCl3-[BMIM]Cl (1.5:1.0) electrolyte at 30°C melts was found to be quasi-reversible process with a charge transfer coefficient ( of 0.40. Chronoamperograms obtained at different voltages in the range (-0.1 to -1.0 V) revealed that the initial stages of aluminum deposition in AlCl3-[BMIM]Cl melts was instantaneous nucleation followed by diffusion controlled growth of three-dimensional aluminum nuclei. The diffusion coefficient of electroactive species Al2Cl7¯ in AlCl3-[BMIM]Cl melts was found to be 6.5×10-7 cm2 s-1 from Cottrell?s equation and 3.9×10-7 cm2 s-1 from the dimensionless current-time transients.

Jan 1, 2006

By A. Filzwieser

The highest current density suitable for the electrowinning process is between 50 to 60 % of its limiting current density. One of the most important influences on the limiting current density is the thickness of the hydrodynamic boundary layer near the electrode surface. Therefore, the fluid flow in a copper electrowinning cell is calculated. The numerical simulation - using the CFD-software package FIRE® - considers all three different types of the fluid flow, namely, the natural convection, the forced convection by electrolyte circulation and the forced convection by electrochemically induced gas stirring. The simulation of natural convection is based on the different density values in the boundary layer at the electrode surface given by a density/concentration correlation. The copper concentration - linked with the current density by Faraday law - is solved by an additional transport equation. The simulation of the forced convection by the electrochemically-induced gas stirring is done by using a real two-phase calculation. That means that all differential equations are solved again for the second phase. The numerical solution of the fluid flow field is compared with the results of LDA- measurements, which were done in a special cell. The software for the LDA enabled a calculation of the void fraction possible and therefore a rough estimate of the mass transfer coefficient through the prevailing gas bubble induced convection can be made by assuming the influence of relative bubble volume.

Jan 1, 1999

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