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By Kazuki Morita

A new route to produce solar grade silicon (SOG-Si 6N) from metallurgical grade (MG-Si 98%) has been developed in Japan, which may satisfy the increasing demand for solar cells in the near future. Since some elements such as P and B have very large segregation coefficients, solidification refining is not effective for their removal and costly processes, such as electron beam vacuum melting and oxidation plasma refining, are required. According to our previous results which showed the effectiveness of leaching procedure with Ca addition for Fe and Ti removal, possibility of P and B removal by acid leaching was focused expecting that their affinities for Ca in molten silicon might be considerable. Hence, the effects of Ca addition on the thennodynamic properties of P and B in molten silicon alloys have been investigated for overall control and optimization of the SOG-Si production process in the present study. The interaction parameters between Ca and P, and Ca and B were determined by chemical equilibration techniques at 1723 K. Although the interaction parameter between Ca and B was slightly negative, that between Ca and P showed a large negative value. Also, the results for the leaching test with various amount of Ca addition revealed that the removal fractions of both elements, especially P, drastically increased with increase in the Ca content, which showed very good agreement with the prediction from the interaction parameters derived in the present work. The present results suggest that the preliminary leaching procedure can reduce the processing time and energy for SOG-Si refining. Keywords: Silicon, Solar Cell, Refining, Acid Leaching, Thennodynamics. Interaction, Phosphorus, Boron, Calcium

Jan 1, 2003

By Yoshio Waseda, Tetsuya Uda, Tom H. Okabe

"Halide salt has been tested as a reductant for producing titanium powder directly from TiCl4. From the results of thermodynamic investigation for several rare earth chloride systems, DyCl2 was found to be used for the reduction of TiCl4 instead of the conventional metallic reductant. When TiCl4 was fed into molten salts containing DyCl2 at 1073K, titanium powder of several ten micron meters in diameter was obtained. In contrast to the sponge titanium produced by the conventional Kroll process, the present new process using a halidothermic reduction in a reactive molten salt appears to be suitable for producing metal powder. From the thermodynamic point of view, the resultant DyCl3 can be reduced to DyCl2 by magnesium. By utilizing the multivalent halide redox couple, some possible ways of titanium powder production directly from TiCl4 by magnesiothermic reduction are shown to be feasible. This can also be applied to the development of a new continuous titanium reduction process.1 IntroductionTitanium and its alloys show attractive mechanical properties such as strength-to-weight, rigidity-to-weight ratios and excellent corrosion resistance. Nevertheless, the application of titanium alloys is limited compared to other structural materials (e.g. steels, aluminum alloys) because of its high cost of production. Currently, almost all of titanium is produced by metallothermic reduction of TiCl4 by magnesium (Kroll process)[1] in an airtight metallic reactor. This process is batch type and labor intensive. Therefore, many attempts to develop new process for producing titanium are investigated so far."

Jan 1, 2000

By H. Conrad, K. Jung

"The effect of an external electric field E=5(+) kV/cm applied during the solution heat treatment at 500°-550°C of three commercial Al-Mg-Si alloys (AA6061, AA6022 and AA61l1) on the asquenched resistivity Pw and hardness H.,NULL, w was investigated. It was found that the field gave a significant increase in Pw and in Hv,w, for AA6022 and AA6111, but had no clear effect on AA6061. Thermodynamic analysis gave that the effect of the field on AA6022 and AA6111 was to reduce both the enthalpy ?H, and entropy ?H, of solution. Considering the chemical composition of the three alloys it appears that the influence of the field may depend on the amount of Cu plus excess Si present in the alloy.IntroductionKlypin and Soloviev [1, 2] were the first to report that the application of an external electric field during solution heat treatment (SHT) of Al alloys gave an increase in the as-quenched resistivity and hardness. They attributed these effects of the field to an increase in solubility of the alloying constituents during the SHT. More recently Liu and coworkers [3, 4] also reported an increase in the as-quenched resistivity of Al-Li alloys with application of an electric field during SHT. Further, the present authors [5] found that the application of an electric field during the SHT of the commercial Al-Mg-Si alloys AA6022 and AA61i1 increased their as-quenched resistivity and hardness. Their thermodynamic analysis of the results indicated that the field decreased both the enthalpy ?H, and entropy ?S, of solution."

Jan 1, 2004

By Fiseha Tesfaye, Pekka Taskinen

"A thermodynamic study of the equilibrium phase assemblage AgBi3S5-Bi2S3-S was made by an EMF-technique, using the RbAg4l5 solid electrolyte. The ternary phase was synthesized from the pure Ag2S and Bi2S3 in an evacuated silica ampoule and grinded into powder and mixed with appropriate compositions of B12S3 and S, in a series of experiments, for pressing in to pellets. The pellets were assembled to form the galvanic cells Pt (-) | Ag ] RbAg4ls | AgBi3S5+ Bi2S3 + S + (C) I Pt (+). The EMF-measurements were made in the temperature range 299 - 460 K.In this paper, thermodynamic functions of the ternary phase AgBi3S5 (pavonite) have been determined. The agreement between the obtained results and the literature values were established.IntroductionThe complex group of ore minerals constitutes from trace amounts to a major proportions of sulfosalts. Although the sulfosalts rarely form massive ore bodies, they are commonly associated with rich sulfide ore minerals for the base and precious metals and widely distributed in a metal poor sulfide minerals [1]. For instance, Ag-bearing sulfosalts are encountered in ore minerals for the production of the base metals and are common sources of silver. Nevertheless, thermodynamic properties of the sulfosalts are poorly known.Reliable thermochemical data are essential for quantitative modeling of the chemical behavior of the sulfosalts in equilibrium with sulfides, which in turn would promote the optimization of complex minerals treatment and extractive metallurgy of the valuable metals."

Jan 1, 2012

By S. Z. El-Tawil, K. A. El-Barawy, M. B. Morsi, M. M. Nasr, Z. I. Zaki

"Tue sulphatization of zinc concentrate produced from heated zinc concentrate of Um Ghieg area, eastern desert by ammonium sulphate as sulphatizing agent is carried out at different conditions to achieve the appreciable formation of soluble sulphates. The maximum zinc recovery as soluble sulphate equfils to 95% upon using 1.5 stoichiometry ammonium sulphate at 600 °C for one hour. Tue obtained leached zinc sulphate solution is subjected· to purification process to prepare high pure zinc metal and zmc compounds such as pure zinc sulphate, zinc caibonate and zinc oxide. The products obtained are analyzed chemically and identified by X-ray analysisTue mechanism and kinetics of the sulphatization process of zinc concentrate are considered where the activation energy is calculated and equals to 33.3 K.J.mol""1 A process flowsheet for the overall sulphatization process of zinc concentrate by ammonium sulphate is proposed.IntroductionConsiderable reserves of zinc ores are present in Um Ghieg area eastern desert, Egypt. The possibility of extraction zinc from these ores and preparing its valuable compounds by choosing a more feasible technology become of vital importance. An attention is focused on the sulphatizing roasting processes (1-9) to achieve the appreciable formation of soluble sulphates. Previous publications are reported in our division by El. Tawil and others (10-16) using ammonium sulphate as sulphatizing agent for the successful treatment of nonferrous bearing materials.Therefore, the present work aims to study the different factors affecting the sulphatizing roasting process of local zinc coocentrate by anunonium sulphate to extract completely zinc and preparing its main compounds. Tue mechanism and kinetics of the different chemical reactloos that 1ake place in the process are considered."

Jan 1, 2000

By M. Kobashi, T. Choh, N. Kanetake

"A new processing route, which enables the cost-effective and energy- saving fabrication of metal matrix composites, have been proposed. The pressureless infiltration of the reactive powder blend with molten aluminum was investigated in this work. The molten aluminum infiltrated into the [Ti + C] powder blend spontaneously, whereas the spontaneous infiltration into the TIC powder phase did not occur under the same experimental condition. The processing time was shortened and· the processing temperature was .lowered by adding the aluminum powder in the [Ti + C] powder. The differential thermal analysis revealed that the aluminum powder in the powder blend melted at 933K and then ignited the reaction between titanium and ·carbon. However there was an .optimum additional amount of aluminum in the powder blend. The TiC formed in situ had three-dimensionally continuous morphologyIntroductionThe squeeze casting process has been used as one of the processing routes for aluminum matrix composites. [1, 2]. Non-reactive metal-ceramic systems have been, generally, used in this technique in order to prevent the degradation of the ceramic phase. Materials obtained by this process basically consist of a continuous metal matrix and discontinuously dispersed ceramic particles. Reactive systems have begun to be introduced into the infiltration process· recently [3A]. Since the ceramics are synthesized in-situ, this process can provide a continuous ceramic matrix [5]. This is one of the outstanding features of this technique in that a bulk ceramic-can be synthesized at relatively lower temperatures in a short time. Another advantage is that the highly reactive combination of a ceramic with a molten metal is in many cases wettable [6], which enables a spontaneous infiltration."

Jan 1, 2000

By C. Wieckert

Concentrated solar energy can be used as heat source for the production of metals. One of the most promising respective processes, the solar carbothermic production of Zn from ZnO, is investigated within the European research project SOLZINC, a cooperation of institutes and industries from France, Germany, Israel, Sweden and Switzerland. The solar produced Zn can be used as commodity or as an energy carrier for further processing on demand to electricity in Zn-air fuel cells/batteries or to generate hydrogen by reaction with steam. In both cases the Zn is oxidized to form ZnO, which can be recycled back to the solar plant. In these cyclic processes Zn acts as a means to store and eventually transport solar energy. Second product of the solar process step is a CO-rich offgas, which may e.g. drive a gas engine or may be shifted to hydrogen in a conventional reaction with steam. A pilot plant using 300kW concentrated solar power input has been constructed and operated successfully. 86mass-% of ZnO mixed with 14mass-% of charcoal are reacted to produce Zn and CO at a temperature of about 1200°C, yielding about 50 kg gaseous Zn per hour. Zn-dust with 95% purity is recovered from the offgas system that was designed to produce Zn for Zn-air fuel cells. Based on the results and findings from the pilot plant, a two tons Zn/h solar demonstration plant has been designed conceptually. Cost studies have been performed and scenarios for producing electricity or H2 via these ZnO/Zn-cyclic processes are evaluated.

Jan 1, 2006

By Peter K. Liaw, Charlie R. Brooks, David C. Joy, Wei Zhao

In this paper, effects of oxidation, porosity and fiber-fabric stacking sequence on flexural strength of a continuous silicon carbide fiber (SiCr) fabric-reinforced SiC ceramic-matrix composite (CFCC) were studied. The failure mechanisms were correlated with flexural strengths of CFCC samples, both before and after oxidation. Microstructures and fractography were investigated using scanning electron microscopy (SEM). The chemical change after oxidation, such as Si, C, and 0, and their distributions, were detected by the SEM energy-dispersive X-ray spectroscopy (EDXS) line-scan chemical analysis technique. These effects on the strength of the CFCC can be attributed to following reasons: (i) The decrease in the flexural strength after oxidation is mainly due to degradation of the strength of Nicalon fibers and the damage of fiber/matrix interface both caused by high-temperature chemical reactions, (ii) Porosity is not too important in affecting the strength of the CFCC, when the bonding of the forced flow chemical vapor infiltration (FCVI)-SiC matrix is stronger than that of the fiber/matrix interface. However, a higher porosity content will be harmful, because higher porosity will both decrease the effective elastic modulus of the FCVI-SiC and make pore-linkage easier to occur, which is more likely to cause premature failure, (iii) The variation in the lamina stacking sequence of the CFCC changes the elastic stress distributions along the thickness direction of specimens, the magnitude of ceramic matrix-cracking stress, the effective elastic moduli of the laminate, and different crack initiation sites as well as different failure modes, and thus, leading to the scatter in the flexural strength of the CFCC.

Jan 1, 1998

By Shenghui Guo, Ying Lei, Wei Li, Jinhui Peng, Libo Zhang, Yu Li

"In this work, the Panzhihua low grade ilmenite and graphite were milled for 1, 2, 4 and 8 h firstly, then the temperature rising behavior of milled sample in microwave field were studied. The average heating rate of samples milled for 1, 2, 4, 8 h were 1.86, 4.08, 2.82, and 2.32 K/s; Before optimize the microwave reduction process, several experiments were conducted in order to confirm the parameters range. After milled for 4 or 8 h and reduced above 930 oC, the Fe metallization are higher than 90%; Then the optimization was investigated by using response surface methodology (RSM), the significance of predict model and each terms were analyzed, and the optimization parameters were given as: milling time is 4 h; reduction temperature is 1001 or 1070oC; the holding time is 37.5 or 26.9 min. Under these conditions, the Fe metallization given by predict model is 91 or 92 %.IntroductionThere is about 9.66 billion tons of Vanadic Titan-magnetite deposits in Panzhihua, China. In this reserve, there is about 8.73×108 t of TiO2, accounting for 90.54% of the Chinese reserves, and 35.17% of the international reserves and ranking first in the world. [1] Titanium mineral deposits are classified into Rock type and Placer type. Rock type is the igneous mineral, which have high content of FeO (Relative to Fe2O3) and gangue. The Panzhihua ilmenite is a typical rock type ilmenite ore. The higher contents of MgO, CaO, SiO2 and the complex mineralogy are making its direct reduction progressively more difficult."

Jan 1, 2011

By Ibrahim Yusufoglu, Ahmet Orkun Kalpakli, Cem Kahruman, Sedat Ilhan

"The effects of oxalic acid concentration, temperature, stirring rate and particle size on the dissolution rate of synthetically prepared calcium molybdate were investigated. Dissolution of calcium molybdate in oxalic acid solutions takes place as a series - parallel type reaction. In the first reaction step, which proceeds according to the ""Langmuir - Hinshelwood Mechanism"", calcium aqua oxalato molybdate is formed as a complex chelate intermediate product. In the second reaction step, molybdic acid is formed during the slow hydrolysis of calcium aqua oxalato molybdate, and it reacts rapidly with oxalic acid to form the polymeric hydrogen oxalate dimolybdate chelate as an end product. Activation energies were calculated as 41.4 and 49.9 kJ mol-1 for the first and zero order reactions. The fractional conversion versus time relationship can be given by the following equation.IntroductionMolybdenum is used widely in electric-electronic, metal working, aerospace and aeronautic, nuclear, glass and petrochemical industries because of its high melting temperature and resistance against chemical effects. However, the largest molybdenum consumers are the iron-steel and super alloy industries where molybdenum is used as an alloying element. Industrially important molybdenum minerals are limited to molybdenite (M0S2), powellite (CaMo04) and wulfenite (PbMo04), which are considered as primary molybdenum resources. Secondary molybdenum resources are spent catalysts and scrap [1-4].Molybdenum has been produced by pyrometallurgical processes in the past. Since it is possible to process low grade molybdenum ores and industrial wastes by hydrometallurgical processes, which are more environmentally friendly than pyrometallurgical processes, the importance of the use of hydrometallurgical processes has increased in the molybdenum production industry."

Jan 1, 2012

By Phillip B. Messersmith, Emmanuel P. Giannelis

"A versatile in-situ polymerization approach is described for the synthesis of polymerceramic nanocomposites consisting of two-dimensional layers of mica-type silicate (MTS) within polymer matrices. Functionalized, organically modified mica-type silicates (OMTS) were used to promote delamination/dispersion of the host layers and initiate polymerization of organic rrionomer. Epoxy nanocomposites prepared in this manner exhibit substantial modulus reinforcement at low silicate loadings. The water vapor permeability of the poly(?-caprolactone) nanocomposite containing 4.8% silicate by volume was reduced by nearly an order of magnitude compared to pure poly (?-caprolactone).IntroductionPolymer matrix nanocomposites are a relatively new class of materials with dimensions typically in the range of 1-100 nm.1 In general, because of the ultrafine phase dimensions involved, nanocomposites exhibit new and improved properties when compared to their micro- or macrocomposite counterparts. We as well as others are currently investigating the design, synthesis and characterization of polymer-ceramic nanocomposites. Our effort, in particular, has focused on the use of mica-type silicates (MTS) with various thermoplastic and thermosetting matrices.2-5MTS's belong to the general family of 2: 1 layered silicates. Their crystal structure consists of layers of two silica tetrahedral sheets fused to an edge-shared octahedral sheet of either aluminum or magnesium hydroxide. Stacking of the layers leads to a regular van der Waals gap or interlayer.6 Isomorphic substitution within the layers generates negative charges that are counterbalanced by cations residing in the interlayers. Although the natural forms of MTS's usually contain hydrated Na+ or K+ ions, ion exchange reactions with organic cations (e.g. alkylammonium ions) can render the normally hydrophilic MTS's organophilic."

Jan 1, 1994

By Junji Shibata

As one of the effective usages of various wastes discharged in non-ferrous metal industry, the synthesis of hydrotalcite was carried out using aluminum dross as a raw material. Hydrotalcite is one of the inorganic anion exchangers and has layered structure of complex hydroxide. The removal of toxic metal ions such as As(III), As(V), Cr(VI) and Se(IV) with the hydrotalcite was investigated, and the removal properties were compared from the viewpoint of the anion exchange amount and exchange rate. Hydrotalcite can be obtained by a co-precipitation method from the aluminum dross and the waste MgCl2 solution discharged in an aluminum regeneration process. Slight amounts of SiO2, Al2O3, Fe2O3 and so on remain in the reaction product as an impurity component. Interlayer distance of the obtained hydrotalcite is about 0.3nm. Hydrotalcite changes to Mg-Al oxide by the calcination at 773K for 3h, and then hydrotalcite is formed again by a rehydration operation after calcination. The toxic metal ions are removed from aqueous solution by the anion exchange reaction in the pH region where toxic metal ions exist as the anionic species like AsO2-, HAsO42-,CrO42-, and SeO32-. The exchange amount is considerably concerned with the valence of anionic species and the size of anionic species. The removal of toxic metal ions were investigated from the engineering aspects such as the low concentration limit to be removed, the amount of hydrotalcite to be used for the perfect removal of toxic metal ions and so on.

Jan 1, 2006

By Alain Jardy, Thibaut Quatravaux, Denis Ablitzer

"A numerical model of the Vacuum Arc Remelting process has been developed and applied to simulate remelting of various metallic materials, such as specialty steels, titanium and zirconium alloys. In practice, electromagnetic stirring is sometimes used, resulting in a complex 3D molten metal flow. After having validated the numerical model for different remelting conditions, we can use it to study the effect of applying a constant or alternated magnetic field on the thermohydrodynamic behaviour of the melt pool. The intensity of flow turbulence, computed with a classical k-E model, is shown to depend strongly on the nature of electromagnetic stirring.IntroductionThe principle of the Vacuum Arc Remelting (VAR) process, illustrated in figure I, consists in melting a consumable metallic electrode of the required grade under a high vacuum, in order to obtain a sound ingot of good structural quality.During remelting, an electric arc is maintained between the tip of the electrode and the top of the secondary ingot, in order to ensure melting of the electrode. The metal droplets fall through the arc plasma and progressively buid up the ingot, which solidifies in contact with the walls of a water-cooled copper crucible. The secondary ingot formed in this way contains three distinct zones, corresponding to the liquid pool, fully solidified metal and intermediate mushy zone. In order to stabilize the arc, it can be confined with the aid of a magnetic field created by an external induction coil. This field can also be used to stir the liquid metal, the rotation induced being in the orthoradial direction. By reversing periodically the coil current, stirring can be alternated."

Jan 1, 2004

By Dexter G. Mendoza

To analyze the behavior of minor elements in the copper smelting process, the phase relations and the activities of arsenic and antimony in the miscibility gap of Cu-Fe-S-X (X = As or Sb) system have been determined at 1473K by the quenching method and the double Knudsen cell- mass spectrometric method, respectively. The experiments have been conducted for the charges in the miscibility gap with different mass%Fe/mass%Cu ratios with varying arsenic or antimony content. The activity measurements indicate that the arsenic activities in both the metal and matte phases show extremely negative deviation from the ideal behavior. The Raoultian activity coefficients at infinite dilution in the metal and matte phases are found to be almost constant against the charges in the miscibility gap, and they are 4.3 x 10-3 and 5.5 x 10-2 for the metal and matte phases, respectively. Moreover, the activity measurements of antimony show an activity value larger than that of arsenic but it still deviates negatively from Raoult's law. The activity coefficients of antimony at infinite dilution are found to be 1.2 x and 2.2 x 10-1 for the metal and matte phases, respectively. The vapor pressures of the predominant As, AS2, AsS, Sb, Sb2, and SbS species in the gas phases of arsenic and antimony, respectively, equilibrated with the immiscible solutions have been calculated on the basis of the determined activity coefficients and they are very small at less than 1 Pa, even when their contents in the metal phase are increased up to 10 mass%.

Jan 1, 2002

By Larry G. Twidwell, Jannette L. Chorney, Bryce D. Ruffier, Katelyn M. Lyons, Daniel W. Gaede, Ryan J. Foy, Jerome P. Downey

The Metallurgical and Materials Engineering Department at Montana Tech is investigating various methods of extracting and refining rare earth elements from mineral ores and concentrates. As part of this research, an elevated temperature “roasting” process has been evaluated as a means of converting the rare earth elements contained in various matrices to bromides as a pretreatment step in preparation for downstream rare earth element extraction and recovery operations. Laboratory and bench-scale experiments have been performed to assess the effects of varying temperature (150 to 400° C), time (1 to 4 h), and the ammonium bromide to rare earth oxide molar ratio (6 to 24) in the roaster charge. The results show that nearly complete bromination of the rare earth oxide is achievable when the roast is performed under optimum conditions.

Jan 1, 2015

By Neeraj Saxena, Madhu Huggahalli, Jerry Bednarski, Ken Grieshaber, David Stoffel

"The use of oxy-fuel burners in secondary aluminum melting applications offers several advantages over air-fuel burners including reduced fuel consumption, faster charge to tap times and lower NOx emissions. Their successful, safe and economical use in a furnace depends on several factors and considerations such as burner and flue placement, metal circulation, charge practices and the type of refractory used in the furnace.These factors required in the successful conversion of furnaces from air-fuel to oxy-fuel based burners are discussed in this paper. Critical parameters are identified and examined using computational fluid dynamics (CFD) simulations. Parameters are estimated via laboratory testing and validated through trials performed at commercial installations. Guidelines and a simplified approach to estimate a priori the economic impact of converting from air-fuel to oxy-fuel are presentedThe final products of this research are simplified and validated tools for modeling aluminum furnaces. These include improved heat and energy balance models and parameterized CFD solutions which provide rapid customization to individual furnace configurations. These tools provide field engineers with immediate and accurate predictions of performance, allowing for repeated precise scenario analyses."

Jan 1, 2001

By F. Tailoka

Microporous membranes have been used to create a very fine dispersion of bubbles which greatly enhances the mass transfer of electroactive species to the electrode. Using this system, it has been shown that it is possible to electrowin copper as a coherent planar deposit, at high current densities, from copper chloride solutions.

Jan 1, 1990

By James A. Voigt

The efficient separation of metal species from aqueous streams by precipitation techniques requires 'a fundamental understanding of the various processes that occur during precipitation. These processes include particle nucleation, particle growth by solute deposition, agglomerate formation, and agglomerate break-up. The application of the population balance approach has been used to develop a kinetic model that accounts for these competing kinetic processes. The usefulness of the model is illustrated through its application to the precipitation of yttrium hydroxynitrate, YHN. The kinetic parameters calculated from the model equations and system-specific solution chemistry are used to describe several aspects of the effect of pH on the precipitation of the YHN. Implications with respect to the simultaneous precipitation of more than one cation type are also discussed through use of example systems: The effects of solution chemistry, precipitator design, and solvent choice are considered.

Jan 1, 1996

By Kirsi M. Riihilahti

The oxidation characteristics of solid copper matte particles under simulated Kennecott-Outokumpu Flash Converting conditions are presented. The effects of feed matte grade, matte particle size, oxygen-to-matte mass ratio, oxygen content of the process gas and temperature on the particle oxidation rate, quality of conversion, particle size change and particle morphology were determined. The converting quality was highest (~68) with the 58% copper matte at 1100°C. At similar conditions, the 72% copper matte was more likely to produce copper oxides and leave unoxidized particles rather than directly produce sulfur dioxide at 1100°C, resulting in an average converting quality of 55. The quality of conversion was poorest for the 72% matte at 920°C (~45); the sulfur removal was extremely low even with a relatively high degree of oxidation. Fragmentation of the particles was significant in all cases with the 72% matte. A higher O2/matte .ratio and higher temperature, in general, resulted in increased fragmentation while oxygen enrichment had no significant effect. With the 58% matte, particle size was found to increase for the finest fractions rather than to decrease due to particle expansion.

Jan 1, 1998

By Scott A. Howard

MgO is routinely used as the basis for refractory materials, however, its susceptibility to hydration may result in dimensional instability and subsequent failure. The addition of boron has been shown to reduce th,e hydration susceptibility of MgO yet its dissolution into certain grades of steel may degrade their performance. In order to predict the efficacy of reducing hydration susceptibility by the incorporation of mono-, di-and tri-and quadravalent cations, the lattices of various cation-substituted systems were modeled. To more accurately simulate the substituted lattices, either cation or anion vacancies were incorporated to maintain electrical neutrality and all possible arrangements of defects in a 2x2x2 MgO supercell were investigated. Correlations were then made between the lattice energies of these systems and their susceptibility to hydration as reported in the literature. The results indicate the presence of higher charged cations tended to increase lattice stability while the cations with lower valency tended to have lower lattice energies. The relatively small body of experimental results available in the literature are consistent' with this study's results.

Jan 1, 1989