The sterically demanding 1,2,4-tri-t-butylcyclopentadienylligand (1,2,4-(Me3C)3C5H2, hereafter Cp') has been used to preparemonomeric cerium metallocenes, Cp 2CeX (X = Cl, I, OSO2CF3), which areused to synthesize the benzyl, Cp'2CeCH2C6H5. The benzyl is a usefulstarting material for preparing other complexes in the Cp'2CeZ system (Z= BF4, F, NH2, C6H5, H). X-ray crystal structures of Cp'2CeOSO2CF3,Cp'2CeF, Cp'2CeCH2C6H5, and Cp'2CeH are presented. The benzyl slowlydecomposes in solution to toluene and a metallacycle,[Cp'][(Me3C)2C5H2(CMe2CH2)]Ce. The ring CMe3 groups of both themetallacycle and the hydride, Cp'2CeH, can be fully deuterated byprolonged exposure to C6D6, providing a useful labeling tool inmechanistic studies.The hydride activates C-F and/or C-H bonds influorobenzenes, C6HxF6-x , x = 0-5. The reactions are selective, with theselectivity depending on the presence of two fluorines ortho to thereaction site more than on the type of bond activated. Complexes of thetype Cp'2CeC6HxF5-x , x = 0-4, are formed as intermediates, which slowlydecompose in solution to Cp'2CeF and fluorobenzynes, C6HxF4-x, x = 0-4,which are trapped. The rate at which Cp'2CeC6HxF5-x complexes decomposeincreases as the number of fluorines decreases. Complexes with oneortho-fluorine decompose much faster than those with two ortho-fluorines.The metallacycle activates only C-H bonds in fluorobenzenes, permittingthe synthesis of specific Cp'2CeC6HxF5-x complexes. The crystal structureof Cp'2CeC6F5 is presented. …

An investigation of the crystal structure and the phase relationships in the Ce{sub 5}Si{sub 4-x}Ge{sub x} system has been carried out. The crystal structures of the single phase intermetallics were characterized using X-ray powder diffraction and subsequent refinement employing the Rietveld analysis technique was performed. The intermetallic system was found to crystallize in three distinct crystal structures. The Ce{sub 5}Si{sub 4}-based solid solution extends from x = 0 to x = 2.15 and it was found to crystallize in the well-known Zr{sub 5}Si{sub 4}-type tetragonal structure. The germanium rich alloys, where 3.1 {le} x {le} 4, crystallized in the Sm{sub 5}Ge{sub 4}-type orthorhombic structure. The crystal structure of the intermediate phase, when 2.35 {le} x {le} 2.8, was found out to be of the Gd{sub 5}Si{sub 2}Ge{sub 2}-type monoclinic structure. Microhardness tests were conducted on the samples in order to probe the trend in mechanical properties in this alloy system as a function of Ge concentration. The magnetic, thermal and magnetocaloric properties of the Ce{sub 5}Si{sub 4-x}Ge{sub x} alloy system have been investigated for x = 0, 1.0, 1.8, 2.5, 2.8, 3.5, 3.8 and 4.0. The phases with x = 0, 1.0 and 1.8 crystallize in the tetragonal Zr{sub 5}Si{sub …

Nitric acid has been shown to be a weak acid in acetonitrile. It is conceivable that a nitrate salt of a weakly Lewis acidic cation could furnish a ''naked'' nitrate anion as a basic catalyst in a variety of reactions in non-aqueous solvents. Such a nitrate salt could also be bound to a polymeric support via the cation, thereby allowing for reclamation and recycling of the nitrate ion. This subject is dealt with in Chapter 2, wherein my contributions consisted of performing all the reactions with the polymer supported catalyst and carrying out the experiments necessary to shed light on the reaction mechanisms. Chapter 3 contains a description of the structure and catalytic properties of an azidoproazaphosphatrane. This compound is an air-stable versatile catalyst that has proven useful not only homogeneously, but also when bound to a solid support. The synthesis of a polymer bound proazaphosphatrane containing a trivalent phosphorus is presented in Chapter 4. Such a compound has been sought after by our group for a number of years. Not only does the synthesis I have accomplished for it allow for easier separation of proazaphosphatrane catalysts from reaction mixtures, but recycling of the base is made much simpler. Proazaphosphatranes …

This project will develop an analytical tool to calculate performance of HMX based PBXs in the skid test. The skid-test is used as a means to measure sensitivity for large charges in handling situations. Each series of skid tests requires dozens of drops of large billets. It is proposed that the reaction (or lack of one) of PBXs in the skid test is governed by the mechanical properties of the binder. If true, one might be able to develop an analytical tool to estimate skid test behavior for new PBX formulations. Others over the past 50 years have tried to develop similar models. This project will research and summarize the works of others and couple the work of 3 into an analytical tool that can be run on a PC to calculate drop height of HMX based PBXs. Detonation due to dropping a billet is argued to be a dynamic thermal event. To avoid detonation, the heat created due to friction at impact, must be conducted into the charge or the target faster than the chemical kinetics can create additional energy. The methodology will involve numerically solving the Frank-Kamenetskii equation in one dimension. The analytical problem needs to be bounded …

In Part 1, geometric clusters of the Ising model are studied as possible model clusters for nuclear multifragmentation. These clusters may not be considered as non-interacting (ideal gas) due to excluded volume effect which predominantly is the artifact of the cluster's finite size. Interaction significantly complicates the use of clusters in the analysis of thermodynamic systems. Stillinger's theory is used as a basis for the analysis, which within the RFL (Reiss, Frisch, Lebowitz) fluid-of-spheres approximation produces a prediction for cluster concentrations well obeyed by geometric clusters of the Ising model. If thermodynamic condition of phase coexistence is met, these concentrations can be incorporated into a differential equation procedure of moderate complexity to elucidate the liquid-vapor phase diagram of the system with cluster interaction included. The drawback of increased complexity is outweighted by the reward of greater accuracy of the phase diagram, as it is demonstrated by the Ising model. A novel nuclear-cluster analysis procedure is developed by modifying Fisher's model to contain cluster interaction and employing the differential equation procedure to obtain thermodynamic variables. With this procedure applied to geometric clusters, the guidelines are developed to look for excluded volume effect in nuclear multifragmentation. In part 2, an explanation is …

A solid solution of three rare earths (RE) in the RE{sub 2}Fe{sub 14}B structure have been combined to create the novel mixed rare earth iron boron (MRE{sub 2}Fe{sub 14}B) alloy family. MRE{sub 2}Fe{sub 14}B exhibits reduced temperature dependent magnetic properties; remanence and coercivity. The desired form of MRE{sub 2}Fe{sub 14}B is a powder that can be blended with a polymer binder and compression or injection molded to form an isotropic polymer bonded permanent magnet (PBM). Commercially, Nd{sub 2}Fe{sub 14}B is the alloy of choice for PBMs. Powders of Nd{sub 2}Fe{sub 14}B are made via melt-spinning as can be MRE{sub 2}Fe{sub 14}B which allows for direct comparisons. MRE{sub 2}Fe{sub 14}B made using melt-spinning at high wheel speeds is overquenched and must be annealed to an optimal hard magnetic state. Due to the rare earth content in the MRE{sub 2}Fe{sub 14}B powders, they must be protected from the environment in which they operate. This protection is accomplished by using a modified fluidized bed process to grow a protective fluoride coating nominally 15nm thick, to reduce air oxidation. MRE{sub 2}Fe{sub 14}B has demonstrated reduced temperature dependent magnetic properties in ribbon and PBM form. The real challenge has been modifying alloy designs that were …

A distributed system is a collection of computers that are connected via a communication network. Distributed systems have become commonplace due to the wide availability of low-cost, high performance computers and network devices. However, the management infrastructure often does not scale well when distributed systems get very large. Some of the considerations in building a distributed system are the choice of the network topology and the method used to construct the distributed system so as to optimize the scalability and reliability of the system, lower the cost of linking nodes together and minimize the message delay in transmission, and simplify system resource management. We have developed a new distributed management system that is able to handle the dynamic increase of system size, detect and recover the unexpected failure of system services, and manage system resources. The topologies used in the system are the tree-structured network and the ring-structured network. This thesis presents the research background, system components, design, implementation, experiment results and the conclusions of our work. The thesis is organized as follows: the research background is presented in chapter 1. Chapter 2 describes the system components, including the different node types and different connection types used in the system. …

The standard non-photochemical hole burning (NPHB) mechanism, which involves phonon-assisted tunneling in the electronically excited state, was originally proposed to explain the light-induced frequency change of chemically stable molecules in glassy solids at liquid helium temperatures by this research group more than two decades ago. The NPHB mechanism was then further elucidated and the concept of intrinsic to glass configurational relaxation processes as pre-mediating step to the hole burning process was introduced. The latter provided the theoretical basis for NPHB to evolve into a powerful tool probing the dynamics and nature of amorphous media, which aside from ''simple'' inorganic glasses may include also ''complex'' biological systems such as living cells and cancerous/normal tissues. Presented in this dissertation are the experimental and theoretical results of hole burning properties of aluminum phthalocyanine tetrasulphonate (APT) in several different matrices: (1) hyperquenched glassy water (HGW); (2) cubic ice (I{sub c}); and (3) water confined into poly(2-hydroxyethylmethacrylate) (poly-HEMA). In addition, results of photochemical hole burning (PHB) studies obtained for phthalocyanine tetrasulphonate (PcT) in HGW and free base phthalocyanine (Pc) in ortho-dichlorobenzene (DCB) glass are reported. The goal of this dissertation was to provide further evidence supporting the NPHB mechanism and to provide more insight that …

The risk of accidental detonation is present whenever any type of high explosives processing activity is performed. These activities are typically carried out indoors to protect processing equipment from the weather and to hide possibly secret processes from view. Often, highly strengthened reinforced concrete buildings are employed to house these activities. These buildings may incorporate several design features, including the use of lightweight frangible blowout panels, to help mitigate blast effects. These panels are used to construct walls that are durable enough to withstand the weather, but are of minimal weight to provide overpressure relief by quickly moving outwards and creating a vent area during an accidental explosion. In this study the behavior of blowout panels under various blast loading conditions was examined. External loadings from explosions occurring in nearby rooms were of primary interest. Several reinforcement systems were designed to help blowout panels resist failure from external blast loads while still allowing them to function as vents when subjected to internal explosions. The reinforcements were studied using two analytical techniques, yield-line analysis and modal analysis, and the hydrocode AUTODYN. A blowout panel reinforcement design was created that could prevent panels from being blown inward by external explosions. This design …

The main purpose of this work is to investigate the glassy behavior of microemulsions and block copolymers. The origin of glassy behavior in microemulsions and block copolymers is frustration due to a competition between short-range interaction and long range interaction. According to the charge frustrated Ising model, the competition between ferromagnetic interaction and antiferromagnetic interaction is the origin of frustration in microemulsions. The competition between entropic effects and stoichiometric constraints responsible for the formation of micelles in microemulsions can lead to the emergence of a self generated glassy behavior in these systems. In the block copolymer, the competition between the repulsive short range interaction between monomers in polymer chains and the long range interaction by chemical bonds can lead to the emergence of a self generated glassy behavior. The criteria for the fluctuation induced first order transition and our microemulsion and block copolymer glasses are essentially the same. Both are a consequence of the large phase space of low energy excitations (14) (62) (all states with momenta q which fulfill |q| = q{sub m}) and are of at the most a moderate supercooling of the liquid state is required. This is strongly supported by the observation in Ref. (14) that …

Plasma based accelerators are capable of producing electron sources which are ultra-compact (a few microns) and high energies (up to hundreds of MeVs) in much shorter distances than conventional accelerators. This is due to the large longitudinal electric field that can be excited without the limitation of breakdown as in RF structures.The characteristic scale length of the accelerating field is the plasma wavelength and for typical densities ranging from 1018 - 1019 cm-3, the accelerating fields and scale length can hence be on the order of 10-100GV/m and 10-40 mu m, respectively. The production of quasimonoenergetic beams was recently obtained in a regime relying on self-trapping of background plasma electrons, using a single laser pulse for wakefield generation. In this dissertation, we study the controlled injection via the beating of two lasers (the pump laser pulse creating the plasma wave and a second beam being propagated in opposite direction) which induce a localized injection of background plasma electrons. The aim of this dissertation is to describe in detail the physics of optical injection using two lasers, the characteristics of the electron beams produced (the micrometer scale plasma wavelength can result in femtosecond and even attosecond bunches) as well as a …

The case-hardening process modifies the near-surface permeability and conductivity of steel, as can be observed through changes in alternating current potential drop (ACPD) along a rod. In order to evaluate case depth of case hardened steel rods, analytical expressions are derived for the alternating current potential drop on the surface of a homogeneous rod, a two-layered and a three-layered rod. The case-hardened rod is first modeled by a two-layer rod that has a homogeneous substrate with a single, uniformly thick, homogeneous surface layer, in which the conductivity and permeability values differ from those in the substrate. By fitting model results to multi-frequency ACPD experimental data, estimates of conductivity, permeability and case depth are found. Although the estimated case depth by the two-layer model is in reasonable agreement with the effective case depth from the hardness profile, it is consistently higher than the effective case depth. This led to the development of the three-layer model. It is anticipated that the new three-layered model will improve the results and thus makes the ACPD method a novel technique in nondestructive measurement of case depth. Another way to evaluate case depth of a case hardened steel rod is to use induction coils. Integral form …

The work presented in this dissertation combines highly sensitive and selective fluorescence line-narrowing spectroscopy (FLNS) detection with various modes of immunoanalytical techniques. It has been shown that FLNS is capable of directly probing molecules immunocomplexed with antibodies, eliminating analytical ambiguities that may arise from interferences that accompany traditional immunochemical techniques. Moreover, the utilization of highly cross-reactive antibodies for highly specific analyte determination has been demonstrated. Finally, they demonstrate the first example of the spectral resolution of diastereomeric analytes based on their interaction with a cross-reactive antibody.

Two novel intermetallic compounds containing lanthanum and tin have been obtained for the first time. Single crystal structures of these two phases, La{sub 30}Sn{sub 30} and La{sub 32}Ni{sub 2}Sn{sub 35} have been studied by X-ray crystallography. La{sub 30}Sn{sub 30} is a new 1:1 binary containing La and Sn and has been refined in the Cmmm space group. This phase was made at high temperatures (<1200 C) from a loaded composition of La{sub 68}Sn{sub 70}. Unlike the reported 1:1 binary, LaSn which crystallizes in the Cmcm space group (only powder X-ray diffraction studies reported), La{sub 30}Sn{sub 30} forms good crystals for structural determination. The crystal structure of La{sub 30}Sn{sub 30} show Sn-Sn dimers and Sn-centered, face-sharing biaugmented triangular prisms composed of La atoms. La{sub 30}Sn{sub 30} does not belong to any known structure-type. La{sub 32}Ni{sub 2}Sn{sub 35} was obtained in high yields at high temperatures (> 1200 C) and refined in the 14/mmm space group. It belongs to the USi structure type in which the Ni/Sn atoms occupy the Si sites, and La/Sn atoms occupy the U sites. The crystal structure of La{sub 32}Ni{sub 2}Sn{sub 35} consists of buckled sheets made from La-centered, corner-shared octahedra of Sn. These sheets are intraconnected …

Surface undulations known as rumpling have been shown to develop at the surface of bond coats used in advanced thermal barrier coating systems. Rumpling can result in cracking and eventual spallation of the top coat. Many mechanisms to explain rumpling have been proposed, and among them is a martensitic transformation. High-temperature x-ray diffraction, differential scanning calorimetry and potentiometry were used to investigate the nature of the martensitic transformation in bulk platinum-modified nickel aluminides. It was found that the martensitic transformation has strong time dependence and can form over a range of temperatures. Cyclic oxidation experiments were performed on the bulk alloys to investigate the effect of the martensitic transformation on surface rumpling. It was found that the occurrence of rumpling was associated with the martensitic transformation. The degree of rumpling was found to increase with an increasing number of cycles and was independent of the heating and cooling rates used. The thickness of the oxide layer at the surface of the samples had a significant impact on the amplitude of the resulting undulations, with amplitude increasing with increasing oxide-layer thickness. Rumpling was also observed in an alloy based on the {gamma}-{gamma}' region of the nickel-aluminum-platinum phase diagram. Rumpling in this …

The high performance computing community has experienced an explosive improvement in distributed-shared memory hardware. Driven by increasing real-world problem complexity, this explosion has ushered in vast numbers of new systems. Each new system presents new challenges to programmers and application developers. Part of the challenge is adapting to new architectures with new performance characteristics. Different vendors release systems with widely varying architectures that perform differently in different situations. Furthermore, since vendors need only provide a single performance number (total MFLOPS, typically for a single benchmark), they only have strong incentive initially to optimize the API of their choice. Consequently, only a fraction of the available APIs are well optimized on most systems. This causes issues porting and writing maintainable software, let alone issues for programmers burdened with mastering each new API as it is released. Also, programmers wishing to use a certain machine must choose their API based on the underlying hardware instead of the application. This thesis argues that a flexible, extensible translator for distributed-shared memory APIs can help address some of these issues. For example, a translator might take as input code in one API and output an equivalent program in another. Such a translator could provide instant …

In the field of computational fluid dynamics (CFD) accurate representations of fluid phenomena can be simulated hut require large amounts of data to represent the flow domain. Most datasets generated from a CFD simulation can be coarse, {approx}10,000 nodes or cells, or very fine with node counts on the order of 1,000,000. A typical dataset solution can also contain multiple solutions for each node, pertaining to various properties of the flow at a particular node. Scalar properties such as density, temperature, pressure, and velocity magnitude are properties that are typically calculated and stored in a dataset solution. Solutions are not limited to just scalar properties. Vector quantities, such as velocity, are also often calculated and stored for a CFD simulation. Accessing all of this data efficiently during runtime is a key problem for visualization in an interactive application. Understanding simulation solutions requires a post-processing tool to convert the data into something more meaningful. Ideally, the application would present an interactive visual representation of the numerical data for any dataset that was simulated while maintaining the accuracy of the calculated solution. Most CFD applications currently sacrifice interactivity for accuracy, yielding highly detailed flow descriptions hut limiting interaction for investigating the field.

Many particle-laden flows in engineering applications involve turbulent gas flows. Modeling multiphase turbulent flows is an important research topic with applications in fluidized beds and particle conveying. A predictive multiphase turbulence model can help CFD codes to be more useful for engineering applications, such as the scale-up in the design of circulating fluidized combustor and coal gasifications. In engineering applications, the particle volume fraction can vary from dilute (<10{sup -4}) to dense ({approx} 50%). It is reasonable to expect that multiphase turbulence models should at least satisfy some basic modeling and performance criteria and give reasonable predictions for the canonical problems in dilute particle-laden turbulent flows. In this research, a comparative assessment of predictions from Simonin and Ahmadi's turbulence models is performed with direct numerical simulation (DNS) for two canonical problems in particle-laden turbulent flows. Based on the comparative assessment, some criteria and the areas for model improvement are identified: (1) model for interphase TKE transfer, especially the time scale of interphase TKE transfer, and (2) correct prediction of TKE evolution with variation of particle Stokes number. Some deficiencies that are identified in the Simonin and Ahmadi models, limit the applicability. A new multiphase turbulence model, the Equilibration of Energy …

Electrochemically modulated liquid chromatography (EMLC) employs a conductive material as both a stationary phase for chromatographic separations and as a working electrode for performing electrochemistry experiments. This dual functionality gives EMLC the capacity to manipulate chromatographic separations by changing the potential applied (E{sub app}) to the stationary phase with respect to an external reference. The ability to monitor retention as a function of E{sub app} provides a means to chromatographically monitor electrosorption processes at solid-liquid interfaces. In this dissertation, the retention mechanism for EMLC is examined from the perspective of electrical double layer theory and interfacial thermodynamics. From the chromatographic data, it is possible to determine the interfacial excess ({Lambda}) of a solute and changes in interfacial tension (d{gamma}) as a function of both E{sub app} and the supporting electrolyte concentration. Taken together, these two experimentally manipulated parameters can be examined within the context of the Gibbs adsorption equation to delineate the contribution of a variety of interfacial properties, including the charge of solute on the stationary phase and the potential of zero charge (PZC), to the mechanism behind EMLC-based retention. The chromatographic probing of interfacial phenomena is complemented by electroanalytical experiments that exploit the ability to monitor the electronic …

In Atomic Force Microscopy (AFM), a microcantilever is raster scanned across the surface of a sample in order to obtain a topographical image of the sample's surface. In a traditional, optical AFM, the sample rests on a bulk piezoelectric tube and a control loop is used to control the tip-sample separation by actuating the piezo-tube. This method has several disadvantages--the most noticeable one being that response time of the piezo-tube is rather long which leads to slow imaging speeds. One possible solution aimed at improving the speed of imaging is to incorporate a thin piezoelectric film on top of the cantilever beam. This design not only improves the speed of imaging because the piezoelectric film replaces the piezo-tube as an actuator, but the film can also act as a sensor. In addition, the piezoelectric film can excite the cantilever beam near its resonance frequency. This project aims to fabricate piezoelectric microcantilevers for use in the AFM. Prior to fabricating the cantilevers and also part of this project, a systematic study was performed to examine the effects of deposition conditions on the quality of piezoelectric ZnO thin films deposited by RF sputtering. These results will be presented. The deposition parameters that …

This research examined the relationship between sediment sample data taken at Potential Release Sites (PRSs) and storm water samples taken at selected sites in and around Los Alamos National Laboratory (LANL). The PRSs had been evaluated for erosion potential and a matrix scoring system implemented. It was assumed that there would be a stronger relationship between the high erosion PRSs and the storm water samples. To establish the relationship, the research was broken into two areas. The first area was raster-based modeling, and the second area was data analysis utilizing the raster based modeling results and the sediment and storm water sample results. Two geodatabases were created utilizing raster modeling functions and the Arc Hydro program. The geodatabase created using only Arc Hydro functions contains very fine catchment drainage areas in association with the geometric network and can be used for future contaminant tracking. The second geodatabase contains sub-watersheds for all storm water stations used in the study along with a geometric network. The second area of the study focused on data analysis. The analytical sediment data table was joined to the PRSs spatial data in ArcMap. All PRSs and PRSs with high erosion potential were joined separately to create …

Abstract: The risk of accidental detonation is present whenever any type of high explosives processing activity is performed. These activities are typically carried out indoors to protect processing equipment from the weather and to hide possibly secret processes from view. Often, highly strengthened reinforced concrete buildings are employed to house these activities. These buildings may incorporate several design features, including the use of lightweight frangible blowout panels, to help mitigate blast effects. These panels are used to construct walls that are durable enough to withstand the weather, but are of minimal weight to provide overpressure relief by quickly moving outwards and creating a vent area during an accidental explosion. In this study the behavior of blowout panels under various blast loading conditions was examined. External loadings from explosions occurring in nearby rooms were of primary interest. Several reinforcement systems were designed to help blowout panels resist failure from external blast loads while still allowing them to function as vents when subjected to internal explosions. The reinforcements were studied using two analytical techniques, yield-line analysis and modal analysis, and the hydrocode AUTODYN. A blowout panel reinforcement design was created that could prevent panels from being blown inward by external explosions. This …

Both academia and industry alike have paid close attention to the mechanisms of microstructural selection during the solidification process. The forces that give rise to and the principles which rule the natural selection of particular morphologies are important to understanding and controlling new microstructures. Interfacial properties play a very crucial role to the selection of such microstructure formation. In the solidification of a metallic alloy, the solid-liquid interface is highly mobile and responds to very minute changes in the local conditions. At this interface, the driving force must be large enough to drive solute diffusion, maintain local curvature, and overcome the kinetic barrier to move the interface. Therefore, the anisotropy of interfacial free energy with respect to crystallographic orientation is has a significant influence on the solidification of metallic systems. Although it is generally accepted that the solid-liquid interfacial free energy and its associated anisotropy are highly important to the overall selection of morphology, the confident measurement of these particular quantities remains a challenge, and reported values are scarce. Methods for measurement of the interfacial free energy include nucleation experiments and grain boundary groove experiments. The predominant method used to determine anisotropy of interfacial energy has been equilibrium shape measurement. …

Global structural optimizations with a genetic algorithm were performed for atomic cluster and surface systems including aluminum atomic clusters, Si magic clusters on the Si(111) 7 x 7 surface, silicon high-index surfaces, and Ag-induced Si(111) reconstructions. First, the global structural optimizations of neutral aluminum clusters Al{sub n} (n up to 23) were performed using a genetic algorithm coupled with a tight-binding potential. Second, a genetic algorithm in combination with tight-binding and first-principles calculations were performed to study the structures of magic clusters on the Si(111) 7 x 7 surface. Extensive calculations show that the magic cluster observed in scanning tunneling microscopy (STM) experiments consist of eight Si atoms. Simulated STM images of the Si magic cluster exhibit a ring-like feature similar to STM experiments. Third, a genetic algorithm coupled with a highly optimized empirical potential were used to determine the lowest energy structure of high-index semiconductor surfaces. The lowest energy structures of Si(105) and Si(114) were determined successfully. The results of Si(105) and Si(114) are reported within the framework of highly optimized empirical potential and first-principles calculations. Finally, a genetic algorithm coupled with Si and Ag tight-binding potentials were used to search for Ag-induced Si(111) reconstructions at various Ag and …