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Physics

1993

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Articles 31 - 60 of 334

Full-Text Articles in Physical Sciences and Mathematics

Performance Impacts For Actuator Misalignments And Failures In Large- Aperture Adaptive-Optic Telescopes, Timothy D. Hogan Dec 1993

Performance Impacts For Actuator Misalignments And Failures In Large- Aperture Adaptive-Optic Telescopes, Timothy D. Hogan

Theses and Dissertations

Large-aperture telescopes require adaptive optics in order to compensate for atmospheric turbulence which would otherwise negate the resolution advantages of using large apertures. This investigation analyzes the impacts of misalignments and failures, in the deformable mirror actuators, upon the performance of such systems. A numerical simulation of a standard adaptive optics system is used to generate characteristic optical transfer function OTF and signal-to-noise ratio SNR performance metrics. The performance impacts of the misalignments are shown to be dependent upon the Fried parameter effective telescope diameter, the source object brightness, and the control system time delay. The degree of performance degradation …


Hyperspectral Analysis Of Space Objects: Signal To Noise Evaluation, Daniel Hrovat Dec 1993

Hyperspectral Analysis Of Space Objects: Signal To Noise Evaluation, Daniel Hrovat

Theses and Dissertations

Hyperspectral analysis of space objects is being considered as a means of enhancing Space Object Identification. SOI capabilities. This study develops a mathematical simulation based on fundamental radiometry principles to evaluate the feasibility of hyperspectral analysis of space objects. The study uses Signal to Noise Ratio SNR as the basis for the feasibility evaluation, and addresses the question Is there enough target signal in narrow wavelength bandwidths to conduct hyperspectral measurements of space objects The analysis characterizes the target signal and noise sources using fundamental radiometry, and develops a flexible radiometry model which calculates the target signal count rate, and …


High-Voltage Variable Resistor For Ion Energy Spectroscopy, Timothy James Gay, V. D. Irby, S. P. Yallaly Dec 1993

High-Voltage Variable Resistor For Ion Energy Spectroscopy, Timothy James Gay, V. D. Irby, S. P. Yallaly

Physics Faculty Research & Creative Works

A high-voltage variable resistor was designed, built, and implemented to modify an ion-energy spectrometer for the study of ion-atom collisions in which the projectiles change charge. The resistor is remotely switchable from 0 to 2050 MΩ and has a voltage rating of 200 kV. The design criteria and the electrical and mechanical details of the apparatus are discussed. The design and construction of an ancillary device, comprising two precision resistive-divider voltmeters, are also discussed.


Vibrational Energy Transfer Within The B3Π(0+U) State Of 79Br2 Upon Collision With N2, O2, No, And Sf6, Gregory S. Williams Dec 1993

Vibrational Energy Transfer Within The B3Π(0+U) State Of 79Br2 Upon Collision With N2, O2, No, And Sf6, Gregory S. Williams

Theses and Dissertations

Vibrational transfer and electronic quenching in the lower vibrational levels of the 79Br2(B; v'≤3) were investigated using spectrally resolved, temporally resolved pulsed laser induced fluorescence techniques. Spectrally resolved emissions from collisionally populated Br2(B) vibrational levels were observed for N2, O2, NO, and SF6collision partners. The vibrational transfer was efficient in the nonpredissociative vibrational levels and is adequately described by the Montroll-Shuler model. An average fundamental vibrational transfer rate coefficient of kv(l,0)=3.4(±0.6) x 10-11 cm3/molec-sec predicts the vibrational transfer rates for the 0≤v'≤3 collisions with …


Color Image Segmentation, Kimberley A. Mccrae Dec 1993

Color Image Segmentation, Kimberley A. Mccrae

Theses and Dissertations

The most difficult stage of automated target recognition ATR is segmentation. Current AFIT segmentation problems include faces and tactical targets previous efforts to segment these objects have used intensity and motion cues. This thesis develops a color preprocessing scheme to be used with the other segmentation techniques. A neural network is trained to identify the color of a desired object, eliminating all but that color from the scene. Gabor correlations and 2D wavelet transformations will be performed on stationary images and 3D wavelet transforms on multispectral data will incorporate color and motion detection into the machine visual system. The thesis …


Objective Image Quality Metrics: Applications For Partially Compensated Images Of Space Objects, David J. Lee Dec 1993

Objective Image Quality Metrics: Applications For Partially Compensated Images Of Space Objects, David J. Lee

Theses and Dissertations

Digital image reconstruction tasks currently require human intervention for a subjective evaluation of image quality. A method for unsupervised measurement of digital image quality is desired. This research investigated various parameters metrics that can be automatically extracted from a digital image and tested how well they correlated with image quality. Specifically, images of orbiting satellites captured by a partially compensated adaptive optics telescope were dealt with. Two different types of quantities were investigated 1) Fourier spectral parameters, based on the spatial- frequency sensitivities of the HVS; and 2) Histogram shape parameters i.e image statistical moments giving quantitative insight into the …


Ionic Charge Dependence Of The Zero Degree Binary Encounter Peak For Partially Stripped Heavy Ions, W. Wolff, H. E. Wolff, J. L. Shinpaugh, Jee-Ching Wang, Ronald E. Olson, D. Fainstein, S. Lencinas, U. Bechthold, R. Herrmann, H. Schmidt-Bocking Nov 1993

Ionic Charge Dependence Of The Zero Degree Binary Encounter Peak For Partially Stripped Heavy Ions, W. Wolff, H. E. Wolff, J. L. Shinpaugh, Jee-Ching Wang, Ronald E. Olson, D. Fainstein, S. Lencinas, U. Bechthold, R. Herrmann, H. Schmidt-Bocking

Chemical and Biochemical Engineering Faculty Research & Creative Works

We report on the measurements of double differential cross sections, at zero degree, for the production of secondary electrons from the collision of 0, 6 MeV amu-1 Cu5+, I7+, Au11+, U13+, Cu19+, t23+ and Au29+ projectiles with H2 and He. The shapes and positions of the observed binary encounter electron peaks are compared with continuum distorted wave-eikonal initial state (CDW-EIS), impulse approximation and classical trajectory Monte Carlo calculations, as well as with predictions from an adiabatic resonant tunnelling model recently proposed by Fainstein and co-workers. The …


Critical Slowing Down Of Cluster Algorithms For Ising Models Coupled To 2-D Gravity, Mark Bowick, Marco Falcioni, Geoffrey Harris, Enzo Marinari Nov 1993

Critical Slowing Down Of Cluster Algorithms For Ising Models Coupled To 2-D Gravity, Mark Bowick, Marco Falcioni, Geoffrey Harris, Enzo Marinari

Physics - All Scholarship

We simulate single and multiple Ising models coupled to 2-d gravity using both the Swendsen-Wang and Wolff algorithms to update the spins. We study the integrated autocorrelation time and find that there is considerable critical slowing down, particularly in the magnetization. We argue that this is primarily due to the local nature of the dynamical triangulation algorithm and to the generation of a distribution of baby universes which inhibits cluster growth.


The Chemical Evolution Of Qsos And The Implications For Cosmology And Galaxy Formation, Fred Hamann, Gary J. Ferland Nov 1993

The Chemical Evolution Of Qsos And The Implications For Cosmology And Galaxy Formation, Fred Hamann, Gary J. Ferland

Physics and Astronomy Faculty Publications

We examine the chemical evolution of QSO broad-line gas by applying spectral synthesis and chemical enrichment models to the N V/C IV and N V/He II emission-line ratios. The models indicate that BLR metallicities are typically ~1 to perhaps ≳10 times solar. The enrichment must occur in ≲1 Gyr for sources where the redshift is ≳3 (if q0 = ½). The higher metallicity QSOs require star formation favoring massive stars (compared to the Galactic disk). These results imply that extensive evolution usually occurs before the QSOs become observable. Our models of the evolution are equivalent to models proposed for …


Fe304 And Fe3S4 In A Bacterium, Dennis A. Bazylinski, Brigid R. Heywood, Stephen Mann, Richard B. Frankel Nov 1993

Fe304 And Fe3S4 In A Bacterium, Dennis A. Bazylinski, Brigid R. Heywood, Stephen Mann, Richard B. Frankel

Physics

No abstract provided.


Response To "Comment On 'The Weakest Bond: Experimental Observation Of Helium Dimer'", Fei Luo, George C. Mcbane, Geunsik Kim, Clayton F. Giese, Ronald Gentry Nov 1993

Response To "Comment On 'The Weakest Bond: Experimental Observation Of Helium Dimer'", Fei Luo, George C. Mcbane, Geunsik Kim, Clayton F. Giese, Ronald Gentry

Peer Reviewed Articles

No abstract provided.


Comparison Of Suppression Across Frequencies, Linda M. Thibodeau, Marc A. Fagelson Nov 1993

Comparison Of Suppression Across Frequencies, Linda M. Thibodeau, Marc A. Fagelson

Marc A. Fagelson

Although much research has focused on the temporal, spectral, and intensity relationships between a masker and a suppressor, there has been little attention directed towards relative amounts of suppression in different frequency regions. The purpose of this experiment was to compare the magnitude of suppression at 500 and 2000 Hz in two forward‐masking experiments with seven normal‐hearing persons. In the first experiment, the threshold for a 10‐ms probe was determined as the bandwidth of a 400‐ms masker increased from 0.05 to 1.6 times the probe frequency. Suppression was determined by observing a decrease in threshold when the masker bandwidth exceeded …


Microphysical Approach To Nonequilibrium Dynamics Of Quantum Fields, Marcelo Gleiser, Rudnei O. Ramos Nov 1993

Microphysical Approach To Nonequilibrium Dynamics Of Quantum Fields, Marcelo Gleiser, Rudnei O. Ramos

Dartmouth Scholarship

We examine the nonequilibrium dynamics of a self-interacting λφ4 scalar field theory. Using a real time formulation of finite temperature field theory we derive, up to two loops and O(λ2), the effective equation of motion describing the approach to equilibrium. We present a detailed analysis of the approxi- mations used in order to obtain a Langevin-like equation of motion, in which the noise and dissipation terms associated with quantum fluctuations obey a fluctuation-dissipation relation. We show that, in general, the noise is colored (time-dependent) and multiplicative (couples nonlinearly to the field), even though it is still Gaussian distributed. The noise …


Radial Excited States For Heavy Quark Systems In Nrqcd, Simon Catterall, F. R. Devlin, I. T. Drummond, R. R. Hogan Nov 1993

Radial Excited States For Heavy Quark Systems In Nrqcd, Simon Catterall, F. R. Devlin, I. T. Drummond, R. R. Hogan

Physics - All Scholarship

Following the Non-Relativistic QCD approach we use a gauge invariant smearing method with factorization to measure the excitation energies for a heavy Q\bar{Q} system on a 24^3\times 48 lattice at \beta=6.2. The results come from averaging over an ensemble of 60 QCD configurations. In order to enhance the signal from each configuration we use wall sources for quark propagators. The quark Hamiltonian contains only the simplest non-relativistic kinetic energy term. The results are listed for a range of bare quark masses. The mass splittings are insensitive to this variable though there are a slight trends with increasing quark mass. For …


Modeling Of The Surface Plasmon Resonance (Spr) Effect For A Metal-Semiconductor (M-S) Junction At Elevated Temperatures, Erik De Jesus Sanchez Nov 1993

Modeling Of The Surface Plasmon Resonance (Spr) Effect For A Metal-Semiconductor (M-S) Junction At Elevated Temperatures, Erik De Jesus Sanchez

Dissertations and Theses

The effect of temperature increase on the optical excitation of Surface Plasmon Resonance (SPR) at an Ag-Si metal-semiconductor (M-S) junction at a wavelength of 1 . 1 52 pm is investigated theoretically using computer modeling in Fortran. In order to accurately quantify the SPR, the temperature dependent optical constants for Ag and Si are obtained theoretically or semiempirically , using a Drude model for Ag and previous experimentally determined equations for Si (the behavior of the optical constants for crystalline Si and doped Si are found to have very little deviation between each other for our case). An improvement in …


Cation Distribution In Natural Ferrites, H. A. Maia, F. F. T. De Araújo, M. A. B. De Araújo, J. Danon, Richard B. Frankel Nov 1993

Cation Distribution In Natural Ferrites, H. A. Maia, F. F. T. De Araújo, M. A. B. De Araújo, J. Danon, Richard B. Frankel

Physics

Mössbauer spectra of jacobsite have been recorded at temperatures of 4.2, 125, 180, 240 and 300 K and with an external magnetic field of 60 kOe applied parallel to the incident radiation at 4.2 K. The results show the presence of two different magnetic hyperfine interactions associated with the iron nuclei. Spectra of samples in external magnetic fields indicate the same sign for the magnetic hyperfine interactions, implying that both iron ions occupy only the octahedral sublattice. These results are compared with data from synthetic stoichiometry manganese ferrite, and a model of cation distribution, assuming the existence of vacancies, is …


The Temperature Dependence Of Perpendicular Anisotropy In Co/Pt And Co/Au Multilayer Films, H.Y. Zhang, Y.J. Wang, G.G. Zheng, J.X. Shen, Z.S. Shan, David J. Sellmyer Nov 1993

The Temperature Dependence Of Perpendicular Anisotropy In Co/Pt And Co/Au Multilayer Films, H.Y. Zhang, Y.J. Wang, G.G. Zheng, J.X. Shen, Z.S. Shan, David J. Sellmyer

David Sellmyer Publications

We report the temperature dependence of the effective perpendicular anisotropy and interface anisotropy in the temperature region of 80K to 290K for Co/Pt and Co/Au multilayers. Different temperature dependence of the interface anisotropy have been observed for these two types of multilayers. We speculate that the strain due to the lattice misfit may not be the main reason responsible for the perpendicular anisotropy in Co/Pt and Co/Au multilayers.


Large-Cell Renormalization-Group Approach To Long-Range Hopping On Energetically Disordered Lattices, B. D. Bookout, Paul Ernest Parris Nov 1993

Large-Cell Renormalization-Group Approach To Long-Range Hopping On Energetically Disordered Lattices, B. D. Bookout, Paul Ernest Parris

Physics Faculty Research & Creative Works

We describe an approach for computing the conductivity associated with long-range hopping on energetically disordered lattices. Using a numerically exact supercell procedure we compute the distribution ρL(γ) of block conductances γL associated with conducting cubes of edge length L that are randomly chosen from the disordered system of interest. This distribution of block conductances is then used in a self-consistent numerical calculation to obtain the renormalized bulk conductivity. The approach displays a surprisingly fast approach to the infinite-system limit, allowing finite-size effects to be minimized. In this paper we use this approach to study transport in a series of binary …


Structural And Magnetic Properties Of Lafe13-XSiX Nitrides, Z.X. Tang, X.H. Deng, George C. Hadjipanayis, V. Papaefthymiou, David J. Sellmyer Nov 1993

Structural And Magnetic Properties Of Lafe13-XSiX Nitrides, Z.X. Tang, X.H. Deng, George C. Hadjipanayis, V. Papaefthymiou, David J. Sellmyer

David Sellmyer Publications

LaFe13-xSix compounds were found to have two types of crystal structure; the face-centered cubic Na13--type (x ≤2.4) and the body-centered tetragonal Ce2Ni17Si9-type (3.5≤x≤5.0). Nitrogenation has a strong effect on the cubic phase, including a large lattice expansion (6.2 to 10.8 %), an increase of Curie temperature (52 to 80 K) and spontaneous magnetization ( ~10 %). The tetragonal phase, however, was not significantly affected by the nitrogenation.


Nucleation Field And Energy Product Of Aligned Two-Phase Magnets - Progress Towards The '1 Mj/M3' Magnet, Ralph Skomski, J.M.D. Coey Nov 1993

Nucleation Field And Energy Product Of Aligned Two-Phase Magnets - Progress Towards The '1 Mj/M3' Magnet, Ralph Skomski, J.M.D. Coey

Ralph Skomski Publications

Exchange hardening of nanostructured two-phase systems composed of an aligned hard phase and a soft phase with high magnetization is investigated using a micromagnetic approach which accounts for interactions between the soft regions. For Sm2Fe17N3 (2.5 nm)/Fe65Co35 (9 nm) multilayers an energy product as high as 1 MJ/m3 (120 MCOe) is predicted, witb a rare-earth content of only 5 wt %. Giant energy products may also be achieved in suitable cellular and disordered structures.


Photodetachment Of The 2P2 (3PE) State Of H-, Ning-Yi Du, Anthony F. Starace, Min-Qi Bao Nov 1993

Photodetachment Of The 2P2 (3PE) State Of H-, Ning-Yi Du, Anthony F. Starace, Min-Qi Bao

Anthony F. Starace Publications

Results of semiempirical, adiabatic hyperspherical calculations are presented for the photodetachment cross section of the process H- 2p2 (3Pe)+γ→H(n=2)+ e- at photon energies in the range from threshold to 0.125 a.u. above. We find the detachment cross section to have a maximum value of 482 Mb at 25.7 meV above threshold, in good agreement with results of close-coupling calculations by Jacobs, Bhatia, and Temkin [Astrophys. J. 242, 1278 (1980)]. In contrast to the close-coupling results, however, we find that the detachment cross section rises by a factor of more than …


Simulation Of Bulk Silicon Crystals And Si(111) Surfaces With Application To A Study Of Fluorine Coverage Of The Surfaces, Chen K. Lutrus, T. Oshiro, Donald E. Hagen, Sung-Ho Suck Salk Nov 1993

Simulation Of Bulk Silicon Crystals And Si(111) Surfaces With Application To A Study Of Fluorine Coverage Of The Surfaces, Chen K. Lutrus, T. Oshiro, Donald E. Hagen, Sung-Ho Suck Salk

Physics Faculty Research & Creative Works

Computational efficiency for the simulation of bulk crystals and surfaces is highly desirable. In an effort to study semiconductor crystals, we present a self-consistent treatment for the simulation of silicon crystals and surfaces based on the combination of a siligen model and a semiempirical Hamiltonian method. An artificial atom called siligen is introduced for the application of the semiempirical method to finite-size silicon clusters. The calculated average bond energies for the saturated silicon clusters are between 2.045 and 2.568 eV, compared to the measured value of 2.31 eV. A simulated bulk silicon surface using siligens is introduced in order to …


Neutron-Diffraction And Mössbauer Effect Study Of The Preferential Silicon Site Occupation And Magnetic Structure Of Nd₂Fe₁₄₋ₓsiₓb, Gaya Kanishka Marasinghe, Oran Allan Pringle, Gary J. Long, William Joseph James, Dianne J. Xiao, J. L. Li, William B. Yelon, Fernande Grandjean Nov 1993

Neutron-Diffraction And Mössbauer Effect Study Of The Preferential Silicon Site Occupation And Magnetic Structure Of Nd₂Fe₁₄₋ₓsiₓb, Gaya Kanishka Marasinghe, Oran Allan Pringle, Gary J. Long, William Joseph James, Dianne J. Xiao, J. L. Li, William B. Yelon, Fernande Grandjean

Physics Faculty Research & Creative Works

A neutron-diffraction study of Nd2Fe14-xSixB has shown that silicon preferentially occupies the 4c site in the transition-metal sublattice in Nd2Fe14B. Silicon also exhibits a moderate preference for the 8j1 site, is almost excluded from the 16k2 site, and avoids the 16k1, 8j2, and 4e sites. The silicon site occupancy is correlated with a preference for a silicon atom to have rare-earth atoms in its coordination environment. The Mössbauer spectra of Nd2Fe14-xSixB have been fit with a model which …


Spatially Resolved Transitions To Autoionizing States, J. Greg Story, D. I. Duncan, Thomas F. Gallagher Nov 1993

Spatially Resolved Transitions To Autoionizing States, J. Greg Story, D. I. Duncan, Thomas F. Gallagher

Physics Faculty Research & Creative Works

We have observed transitions to autoionizing states in Mg using two short optical pulses. Mg atoms are initially prepared in a high lying Rydberg wave packet with the first ps laser. A second ps laser is then used to excite the inner electron, producing an autoionizing state. The dependence of the transition probability on the delay between the two lasers shows that when the second laser is tuned away from the ionic resonance, the inner electron can make a transition only when the Rydberg wave packet is near the core.


Phase Diagrams For The Blue Phases Of Highly Chiral Liquid Crystals, M. B. Bowling, Peter J. Collings, C. J. Booth, J. W. Goodby Nov 1993

Phase Diagrams For The Blue Phases Of Highly Chiral Liquid Crystals, M. B. Bowling, Peter J. Collings, C. J. Booth, J. W. Goodby

Physics & Astronomy Faculty Works

Polarizing microscopy and optical-activity measurements are used to determine the phase diagram for the blue phases of chiral-racemic mixtures of terephthaloyloxy-bis-4-(2'-methylbutyl) benzoate. Contrary to an earlier report, it is the second blue phase (BP II) rather than the first blue phase (BP 1) that is not stable relative to the other blue phases at high chirality. With this development, all phase diagrams for the blue phases reported to date have the same topology. Using similar data for two other highly chiral systems, it is found that a simple scaling of the temperature and chiral-fraction axes produces phase diagrams in quantitative …


Sensitivity Improvement Of A 1-Μm Ladar System Incorporating An Active Optical Fiber Preamplifier, Michael S. Salisbury, Paul F. Mcmanamon, Bradley D. Duncan Nov 1993

Sensitivity Improvement Of A 1-Μm Ladar System Incorporating An Active Optical Fiber Preamplifier, Michael S. Salisbury, Paul F. Mcmanamon, Bradley D. Duncan

Electro-Optics and Photonics Faculty Publications

In an effort to increase the SNR of a continuous wave, 1-μm all solid state ladar system, a rare-earth-doped optical fiber amplifier is investigated as a preamplifier for ladar return signals. The experimental system is detailed and a theoretical analysis of the fiber amplifier's effect on both heterodyne and direct detection schemes is provided. Beginning with the optical powers incident on the detector, the signal and noises are analyzed, through the detector electronics, to predict the SNR. The SNR is then plotted as a function of the return signal power, and a SNR threshold is defined to determine a minimum …


Coherent Versus Incoherent Ladar Detection At 2.09 Μm, Jay A. Overbeck, Martin B. Mark, Scott H. Mccraken, Paul F. Mcmanamon, Bradley D. Duncan Nov 1993

Coherent Versus Incoherent Ladar Detection At 2.09 Μm, Jay A. Overbeck, Martin B. Mark, Scott H. Mccraken, Paul F. Mcmanamon, Bradley D. Duncan

Electro-Optics and Photonics Faculty Publications

A 2.09-μm ladar system is built to compare coherent to incoherent detection. The 2.09-μm wavelength is of interest because of its high atmospheric transmission and because it is eyesafe. The 2.09-μm system presented is capable of either a coherent or incoherent operational mode, is tunable in a small region around 2.09 μm, and is being used to look at the statistical nature of the ladar return pulses for typical glint and speckle targets. To compare coherent to incoherent detection the probability of detection is investigated as the primary performance criterion of interest. The probability of detection is dependent on both …


Far Infrared Fourier Transform Spectroscopy Using Ring Interferometer, Changqing Qiu Oct 1993

Far Infrared Fourier Transform Spectroscopy Using Ring Interferometer, Changqing Qiu

Theses

A circular mirror interferometer named ring interferometer, which was designed by Dr. K.D. Moller, was built and set up for far-infrared Fourier transform spectroscopy. The ring interferometer has ten circular mirrors with the same area. By applying Fraunhofer diffraction theory, the calculation shows that the ring interferometer will have large diffraction angle range compared with lamellar grating interferometer which has rectangular mirrors with same width. Therefore the ring interferometer will be more efficient than lamellar grating in far-infrared spectroscopy. The experimental results show that this ring interferometer will work as expected.

In addition, a "home made" helium cooled detector was …


Triply Differential (E,2e) Cross Sections For He From Threshold To 50 Ev Above, C. Pan, Anthony F. Starace Oct 1993

Triply Differential (E,2e) Cross Sections For He From Threshold To 50 Ev Above, C. Pan, Anthony F. Starace

Anthony F. Starace Publications

Distorted wave calculations of the triply differential cross sections for electron-impact ionization of He are presented for electrons sharing ≤ 50 eV excess energy (Ex) and having the coplanar, θ12 = π geometry. The results are in good agreement with absolute experimental measurements of T. Rösel et al. [Phys. Rev. A 46 (1992) 2539-2552] and of A. J. Murray, M. B. Woolf, and F. H. Read [J. Phys. B 25 (1992) 3021-3036]. For final state electrons sharing 2 eV excess energy equally, many-body perturbation theory corrections to the authors' first order (e,2e) triply differential cross …


Inclusion Of Charge Correlations In Calculations Of The Energetics And Electronic Structure For Random Substitutional Alloys, Duane D. Johnson, F. J. Pinski Oct 1993

Inclusion Of Charge Correlations In Calculations Of The Energetics And Electronic Structure For Random Substitutional Alloys, Duane D. Johnson, F. J. Pinski

Duane D. Johnson

Currently, the coherent-potential approximation (CPA) implemented via the multiple-scattering theory of Korringa, Kohn, and Rostoker (KKR) gives the best first-principles description of the electronic structure for random substitutional alloys. However, the total energy has an important component of electrostatic energy missing, namely, that arising from the correlation of charges with varying atomic environments. We develop a ‘‘charge-correlated’’ CPA method (cc-CPA) which includes (some) local environmental charge correlations within the KKR-CPA method. We investigate the cc-CPA energetics for several alloys and show that the formation energies are in better agreement with experimental results. These calculations show that the excess charge on …