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Mesoscale modeling of irreversible volume growth in powders of anisotropic crystals (open access)

Mesoscale modeling of irreversible volume growth in powders of anisotropic crystals

Careful thermometric analysis (TMA) on powders of micron-sized triamino-trinitrobenzene (TATB) crystallites are shown to display irreversible growth in volume when subjected to repeated cycles of heating and cooling. Such behavior is counter-intuitive to typical materials response to simulated annealing cycles in atomic-scale molecular dynamics. However, through coarse-grained simulations using a mesoscale Hamiltonian we quantitatively reproduce irreversible growth behavior in such powdered material. We demonstrate that irreversible growth happens only in the presence of intrinsic crystalline anisotropy, and is mediated by particles much smaller than the average crystallite size.
Date: May 5, 2006
Creator: Gee, R.; Maiti, A. & Fried, L.
System: The UNT Digital Library
Neutral Kaon Interferometry in Au+Au collisions at sqrt(s_NN) =200 GeV (open access)

Neutral Kaon Interferometry in Au+Au collisions at sqrt(s_NN) =200 GeV

We present the first statistically meaningful results fromtwo-K0s interferometry in heavy-ion collisions. A model that takes theeffect of the strong interaction into account has been used to fit themeasured correlation function. The effects of single and coupled channelwere explored. At the mean transverse mass m_T = 1.07 GeV, we obtain thevalues R = 4.09 +- 0.46 (stat.) +- 0.31 (sys) fm and lambda = 0.92 +-0.23 (stat) +- 0.13 (sys), where R and lambda are the invariant radiusand chaoticity parameters respectively. The results are qualitativelyconsistent with m_T systematics established with pions in a scenariocharacterized by a strong collective flow.
Date: August 5, 2006
Creator: Abelev, B. I.; Adams, J.; Aggarwal, M. M.; Ahammed, Z.; Amonett, J.; Anderson, B. D. et al.
System: The UNT Digital Library
Sediment transport time measured with U-Series isotopes: Resultsfrom ODP North Atlantic Drill Site 984 (open access)

Sediment transport time measured with U-Series isotopes: Resultsfrom ODP North Atlantic Drill Site 984

High precision uranium isotope measurements of marineclastic sediments are used to measure the transport and storage time ofsediment from source to site of deposition. The approach is demonstratedon fine-grained, late Pleistocene deep-sea sediments from Ocean DrillingProgram Site 984A on the Bjorn Drift in the North Atlantic. The sedimentsare siliciclastic with up to 30 percent carbonate, and dated by sigma 18Oof benthic foraminifera. Nd and Sr isotopes indicate that provenance hasoscillated between a proximal source during the last three interglacialperiods volcanic rocks from Iceland and a distal continental sourceduring glacial periods. An unexpected finding is that the 234U/238Uratios of the silicate portion of the sediment, isolated by leaching withhydrochloric acid, are significantly less than the secular equilibriumvalue and show large and systematic variations that are correlated withglacial cycles and sediment provenance. The 234U depletions are inferredto be due to alpha-recoil loss of234Th, and are used to calculate"comminution ages" of the sediment -- the time elapsed between thegeneration of the small (<_ 50 mu-m) sediment grains in the sourceareas by comminution of bedrock, and the time of deposition on theseafloor. Transport times, the difference between comminution ages anddepositional ages, vary from less than 10 ky to about 300 to 400 ky forthe …
Date: June 5, 2006
Creator: DePaolo, Donald J.; Maher, Kate; Christensen, John N. & McManus,Jerry
System: The UNT Digital Library
TEM studies of laterally overgrown GaN layers grown on non-polarsubstrates (open access)

TEM studies of laterally overgrown GaN layers grown on non-polarsubstrates

Transmission electron microscopy (TEM) was used to study pendeo-epitaxial GaN layers grown on polar and non-polar 4H SiC substrates. The structural quality of the overgrown layers was evaluated using a number of TEM methods. Growth of pendeo-epitaxial layers on polar substrates leads to better structural quality of the overgrown areas, however edge-on dislocations are found at the meeting fronts of two wings. Some misorientation between the 'seed' area and wing area was detected by Convergent Beam Electron Diffraction. Growth of pendeo-epitaxial layers on non-polar substrates is more difficult. Two wings on the opposite site of the seed area grow in two different polar directions with different growth rates. Most dislocations in a wing grown with Ga polarity are 10 times wider than wings grown with N-polarity making coalescence of these layers difficult. Most dislocations in a wing grown with Ga polarity bend in a direction parallel to the substrate, but some of them also propagate to the sample surface. Stacking faults formed on the c-plane and prismatic plane occasionally were found. Some misorientation between the wings and seed was detected using Large Angle Convergent Beam Diffraction.
Date: January 5, 2006
Creator: Liliental-Weber, Z.; Ni, X. & Morkoc, H.
System: The UNT Digital Library
Environmental application of stable xenon and radioxenonmonitoring (open access)

Environmental application of stable xenon and radioxenonmonitoring

Characterization of transuranic waste is needed to makedecisions about waste site remediation. Soil-gas sampling for xenonisotopes can be used to define the locations of spent fuel andtransuranic wastes. Radioxenon in the subsurface is characteristic oftransuranic waste and can be measured with extreme sensitivity usinglarge-volume soilgas samples. Measurements at the Hanford Site showed133Xe and 135Xe levels indicative of 240Pu spontaneous fission. Stablexenon isotopic ratios from fission are distinct from atmospheric xenonbackground. Neutron capture by 135Xe produces an excess of 136Xe inreactor-produced xenon providing a means of distinguishing spent fuelfrom separated transuranic materials.
Date: September 5, 2006
Creator: Dresel, P. Evan; Olsen, Khris B.; Hayes, James C.; McIntyre,Justin I.; Waichler, Scott R.; Milbrath, Brian D. et al.
System: The UNT Digital Library
Charm Mixing at BaBar (open access)

Charm Mixing at BaBar

We report on searches for D{sup 0}-{bar D}{sup 0} mixing using decay-time distributions of D{sup 0} {yields} K{pi} and D{sup 0} {yields} K{sup (*)}e{nu} decays and a lifetime ratio analysis of D{sup 0} {yields} K{sup +}K{sup -}, {pi}{sup +}{pi}{sup -} decays using 91 fb{sup -1} of e{sup +}e{sup -} data taken at the PEP-II asymmetric-energy storage ring at energies near 10.6 GeV. Searches for CP-violation in D{sup 0} mixing and decay are also reported, as well as a measurement of R{sub D}, the ratio of the doubly Cabibbo-suppressed decay rate to the Cabibbo-allowed decay rate.
Date: July 5, 2006
Creator: Cowan, Ray F.
System: The UNT Digital Library
Application of a New Method for Analyzing Images: Two-Dimensional Non-Linear Additive Decomposition (open access)

Application of a New Method for Analyzing Images: Two-Dimensional Non-Linear Additive Decomposition

This paper documents the application of a new image processing algorithm, two-dimensional non-linear additive decomposition (NLAD), which is used to identify regions in a digital image whose gray-scale (or color) intensity is different than the surrounding background. Standard image segmentation algorithms exist that allow users to segment images based on gray-scale intensity and/or shape. However, these processing techniques do not adequately account for the image noise and lighting variation that typically occurs across an image. NLAD is designed to separate image noise and background from artifacts thereby providing the ability to consistently evaluate images. The decomposition techniques used in this algorithm are based on the concepts of mathematical morphology. NLAD emulates the human capability of visually separating an image into different levels of resolution components, denoted as ''coarse'', ''fine'', and ''intermediate''. Very little resolution information overlaps any two of the component images. This method can easily determine and/or remove trends and noise from an image. NLAD has several additional advantages over conventional image processing algorithms, including no need for a transformation from one space to another, such as is done with Fourier transforms, and since only finite summations are required, the calculational effort is neither extensive nor complicated.
Date: July 5, 2006
Creator: Zaccaria, M. A.; Drudnoy, D. M. & Stasenko, J. E.
System: The UNT Digital Library
Measurement of the Spin of the Omega- Hyperon at Babar (open access)

Measurement of the Spin of the Omega- Hyperon at Babar

A measurement of the spin of the {Omega}{sup -} hyperon produced through the exclusive process {Xi}{sub c}{sup 0} {yields} {Omega}{sup -}K{sup +} is presented using a total integrated luminosity of 116 fb{sup -1} recorded with the BABAR detector at the e{sup +}e{sup -} asymmetric-energy B-Factory at SLAC. Under the assumption that the {Xi}{sub c}{sup 0} has spin 1/2, the angular distribution of the {Lambda} from {Omega}{sup -} {yields} {Lambda}K{sup -} decay is inconsistent with all half-integer {Omega}{sup -} spin values other than 3/2. Lower statistics data for the process {Omega}{sub c}{sup 0} {yields} {Omega}{sup -}{pi}{sup +} from a 230 fb{sup -1} sample are also found to be consistent with {Omega}{sup -} spin 3/2. If the {Xi}{sub c}{sup 0} spin were 3/2, an {Omega}{sup -} spin of 5/2 cannot be excluded.
Date: July 5, 2006
Creator: Aubert, B.
System: The UNT Digital Library
Resistive-Wall Instability in the Damping Rings of the ILC (open access)

Resistive-Wall Instability in the Damping Rings of the ILC

In the damping rings of the International Linear Collider (ILC), the resistive-wall instability is one of the dominant transverse instabilities. This instability directly influences the choice of material and aperture of the vacuum pipe, and the parameters of the transverse feedback system. This paper investigates the resistive-wall instabilities in an ILC damping ring under various conditions of beam pipe material, aperture, and fill pattern.
Date: July 5, 2006
Creator: Wang, L.; Bane, K .L. F.; Raubenheimer, T. & Ross, M.
System: The UNT Digital Library
Simulation studies of non-neutral plasma equilibria in an electrostatic trap with a magnetic mirror (open access)

Simulation studies of non-neutral plasma equilibria in an electrostatic trap with a magnetic mirror

The equilibrium of an infinitely long, strongly magnetized, non-neutral plasma confined in a Penning-Malmberg trap with an additional mirror coil has been solved analytically [J. Fajans, Phys. Plasmas 10, 1209 (2003)] and shown to exhibit unusual features. Particles not only reflect near the mirror in the low field region, but also may be weakly trapped in part of in the high field region. The plasma satisfies a Boltzmann distribution along field lines; however, the density and the potential vary along field lines. Some other simplifying assumptions were employed in order to analytically characterize the equilibrium; for example the interface region between the low and high field regions was not considered. The earlier results are confirmed in the present study, where two-dimensional particle-in-cell simulations are performed with the Warp code in a more realistic configuration with an arbitrary (but physical) density profile, realistic trap geometry and magnetic field. A range of temperatures and radial plasma sizes are considered. Particle tracking is used to identify populations of trapped and untrapped particles. The present study also shows that it is possible to obtain local equilibria of non-neutral plasmas using a collisionless PIC code, by a scheme that uses the inherent numerical collisionality as …
Date: June 5, 2006
Creator: Gomberoff, K; Fajans, J; Wurtele, J; Friedman, A; Grote, D P; Cohen, R H et al.
System: The UNT Digital Library
A 30 ps Timing Resolution for Single Photons with Multi-pixel Burle MCP-PMT (open access)

A 30 ps Timing Resolution for Single Photons with Multi-pixel Burle MCP-PMT

We have achieved {approx}30 psec single-photoelectron and {approx}12ps for multi-photoelectron timing resolution with a new 64 pixel Burle MCP-PMT with 10 micron microchannel holes. We have also demonstrated that this detector works in a magnetic field of 15kG, and achieved a single-photoelectron timing resolution of better than 60 psec. The study is relevant for a new focusing DIRC RICH detector for particle identification at future Colliders such as the super B-factory or ILC, and for future TOF techniques. This study shows that a highly pixilated MCP-PMT can deliver excellent timing resolution.
Date: July 5, 2006
Creator: Va'vra, J.; Benitez, J.; Coleman, J.; Leith, D. W. G. S.; Mazaheri, G.; Ratcliff, B. et al.
System: The UNT Digital Library
Imaging at high spatial resolution: Soft x-ray microscopy to 15nm (open access)

Imaging at high spatial resolution: Soft x-ray microscopy to 15nm

Soft x-ray microscopy has now achieved 15 nm spatial resolution with new zone plates and bending magnet radiation. Combined with elemental sensitivity and flexible sample environment (applied magnetic or electric fields, wet samples, windows, overcoatings) this emerges as a valuable tool for nanoscience and nanotechnology, complimenting common electron and scanning tip microscopies. In this presentation we describe recent advances in spatial resolution, expectations for the near future, and applications to magnetic materials, bio-tomography, etc.
Date: April 5, 2006
Creator: Attwood, D.; Chao, W.; Anderson, E.; Liddle, J. A.; Harteneck, B.; Fischer, P. et al.
System: The UNT Digital Library
Observations of Plasmons in Warm Dense Matter (open access)

Observations of Plasmons in Warm Dense Matter

We present the first collective x-ray scattering measurements of plasmons in solid-density plasmas. The forward scattering spectra of a laser-produced narrow-band x-ray line from isochorically heated beryllium show that the plasmon frequency is a sensitive measure of the electron density. Dynamic structure calculations that include collisions and detailed balance match the measured plasmon spectrum indicating that this technique will enable new applications to determine the equation of state and compressibility of dense matter.
Date: September 5, 2006
Creator: Glenzer, S H; Landen, O L; Neumayer, P; Lee, R W; Widmann, K; Pollaine, S W et al.
System: The UNT Digital Library
Decadal- to interannual-scale source water variations in the Caribbean Sea recorded by Puerto Rican coral radiocarbon (open access)

Decadal- to interannual-scale source water variations in the Caribbean Sea recorded by Puerto Rican coral radiocarbon

Water that forms the Florida Current, and eventually the Gulf Stream, coalesces in the Caribbean from both subtropical and equatorial sources. The equatorial sources are made up of, in part, South Atlantic water moving northward and compensating for southward flow at depth related to meridional overturning circulation. Subtropical surface water contains relatively high amounts of radiocarbon ({sup 14}C), whereas equatorial waters are influenced by the upwelling of low {sup 14}C water and have relatively low concentrations of {sup 14}C. We use a 250-year record of {Delta}{sup 14}C in a coral from southwestern Puerto Rico along with previously published coral {Delta}{sup 14}C records as tracers of subtropical and equatorial water mixing in the northern Caribbean. Data generated in this study and from other studies indicate that the influence of either of the two water masses can change considerably on interannual to interdecadal time scales. Variability due to ocean dynamics in this region is large relative to variability caused by atmospheric {sup 14}C changes, thus masking the Suess effect at this site. A mixing model produced using coral {Delta}{sup 14}C illustrates the time varying proportion of equatorial versus subtropical waters in the northern Caribbean between 1963 and 1983. The results of the …
Date: December 5, 2006
Creator: Kilbourne, K. H.; Quinn, T. M.; Guilderson, T. P.; Webb, R. S. & Taylor, F. W.
System: The UNT Digital Library
Laboratory measurements of high-n iron L-shell x-ray lines (open access)

Laboratory measurements of high-n iron L-shell x-ray lines

We present a comprehensive wavelength survey of Fe L-shell X-ray lines between 7 and 11 {angstrom} measured using flat crystal spectrometers and the EBIT-I and EBIT-II electron beam ion traps at the Lawrence Livermore National Laboratory. This survey includes all significant emission lines produced by over 200 n {yields} 2 transitions in Fe XIX-XXIV, with n = 4-10. The identification and assignment of transitions are made with the help of detailed theoretical modeling using the Flexible Atomic Code (FAC).
Date: September 5, 2006
Creator: Chen, H; Gu, M F; Behar, E; Brown, G V; Kahn, S M & Beiersdorfer, P
System: The UNT Digital Library
Motif based Hessian matrixfor ab initio geometry optimization ofnanostructures (open access)

Motif based Hessian matrixfor ab initio geometry optimization ofnanostructures

A simple method to estimate the atomic degree Hessian matrixof a nanosystem is presented. The estimated Hessian matrix, based on themotif decomposition of the nanosystem, can be used to accelerate abinitio atomic relaxations with speedups of 2 to 4 depending on the sizeof the system. In addition, the programing implementation for using thismethod in a standard ab initio package is trivial.
Date: April 5, 2006
Creator: Zhao, Zhengji; Wang, Lin-Wang & Meza, Juan
System: The UNT Digital Library
Reheating Metastable O'Raifeartaigh Models (open access)

Reheating Metastable O'Raifeartaigh Models

In theories with multiple vacua, reheating to a temperature greater than the height of a barrier can stimulate transitions from a desirable metastable vacuum to a lower energy state. We discuss the constraints this places on various theories and demonstrate that in a class of supersymmetric models this transition does not occur even for arbitrarily high reheating temperature.
Date: December 5, 2006
Creator: Craig, Nathaniel J.; Fox, Patrick J. & Wacker, Jay G.
System: The UNT Digital Library
Determination of Dark Matter Properties at High-Energy Colliders (open access)

Determination of Dark Matter Properties at High-Energy Colliders

If the cosmic dark matter consists of weakly-interacting massive particles, these particles should be produced in reactions at the nextgeneration of high-energy accelerators. Measurements at these accelerators can then be used to determine the microscopic properties of the dark matter. From this, we can predict the cosmic density, the annihilation cross sections, and the cross sections relevant to direct detection. In this paper, we present studies in supersymmetry models with neutralino dark matter that give quantitative estimates of the accuracy that can be expected. We show that these are well matched to the requirements of anticipated astrophysical observations of dark matter. The capabilities of the proposed International Linear Collider (ILC) are expected to play a particularly important role in this study.
Date: November 5, 2006
Creator: Baltz, Edward A.; Battaglia, Marco; Peskin, Michael E. & Wizansky, Tommer
System: The UNT Digital Library
DUAL ION EXPOSURE VS. SPLIT-DOSE EXPOSURES IN HUMAN CELL NEOPLASTIC TRANSFORMATION. (open access)

DUAL ION EXPOSURE VS. SPLIT-DOSE EXPOSURES IN HUMAN CELL NEOPLASTIC TRANSFORMATION.

Since radiation fields of space contain many-fold more protons than high atomic number, high energy (HZE) particles, cells in astronaut crews will experience on average several proton hits before an HZE hit. Thus radiation regimes of proton exposure before HZE particle exposure simulate space radiation exposure, and measurement of the frequency of neoplastic transformation of human primary cells to anchorage-independent growth simulates in initial step in cancer induction. Previously our group found that exposure to 20 cGy 1 GeV/n protons followed within about 1 hr by a HZE ion (20 cGy 1 GeV/n Fe or Ti ions) hit gave about a 3-fold increase in transformation frequency ([1]). To provide insight into the H-HZE induced increased transformation frequencies, we asked if split doses of the same ion gave similar increased transformation frequencies. However, the data show that the split dose of 20 cGy plus 20 cGy of either H or HZE ions gave about the same effect as the 40 cGy uninterrupted dose, quite different from the effect of the mixed ion H + HZE irradiation. We also asked if lower proton doses than 20 cGy followed 15 minutes later by 20 cGy of HZE ions gave greater than additive transformation …
Date: June 5, 2006
Creator: BENNETT, P.V.; CUTTER, N.C. & SUTHERLAND, B.M.
System: The UNT Digital Library
Development and Characterization of a High Magnetic Field Solenoid for Laser Plasma Experiments (open access)

Development and Characterization of a High Magnetic Field Solenoid for Laser Plasma Experiments

An electromagnetic solenoid was developed to study the quenching of nonlocal heat transport in laser-produced gas-jet plasmas by high external magnetic fields. The solenoid, which is driven by a pulsed power system supplying 30 kJ, achieves fields exceeding 10 T. Temporally resolved measurements of the electron temperature profile transverse to a high power laser beam were obtained using Thomson Scattering. A method for optimizing the solenoid design based on the available stored energy is presented.
Date: May 5, 2006
Creator: Pollock, B B; Froula, D H; Davis, P F; Ross, J S; Divol, L; Fulkerson, S et al.
System: The UNT Digital Library
Phenotype Clustering of Breast Epithelial Cells in Confocal Imagesbased on Nuclear Protein Distribution Analysis (open access)

Phenotype Clustering of Breast Epithelial Cells in Confocal Imagesbased on Nuclear Protein Distribution Analysis

Background: The distribution of the chromatin-associatedproteins plays a key role in directing nuclear function. Previously, wedeveloped an image-based method to quantify the nuclear distributions ofproteins and showed that these distributions depended on the phenotype ofhuman mammary epithelial cells. Here we describe a method that creates ahierarchical tree of the given cell phenotypes and calculates thestatistical significance between them, based on the clustering analysisof nuclear protein distributions. Results: Nuclear distributions ofnuclear mitotic apparatus protein were previously obtained fornon-neoplastic S1 and malignant T4-2 human mammary epithelial cellscultured for up to 12 days. Cell phenotype was defined as S1 or T4-2 andthe number of days in cultured. A probabilistic ensemble approach wasused to define a set of consensus clusters from the results of multipletraditional cluster analysis techniques applied to the nucleardistribution data. Cluster histograms were constructed to show how cellsin any one phenotype were distributed across the consensus clusters.Grouping various phenotypes allowed us to build phenotype trees andcalculate the statistical difference between each group. The resultsshowed that non-neoplastic S1 cells could be distinguished from malignantT4-2 cells with 94.19 percent accuracy; that proliferating S1 cells couldbe distinguished from differentiated S1 cells with 92.86 percentaccuracy; and showed no significant difference between the variousphenotypes of T4-2 …
Date: September 5, 2006
Creator: Long, Fuhui; Peng, Hanchuan; Sudar, Damir; Levievre, Sophie A. & Knowles, David W.
System: The UNT Digital Library
Ultrafast Structural Rearrangements in the MLCT Excited State for Copper(I) bis-Phenanthrolines in Solution (open access)

Ultrafast Structural Rearrangements in the MLCT Excited State for Copper(I) bis-Phenanthrolines in Solution

Ultrafast excited state structural dynamics of [Cu{sup I}(dmp){sub 2}]{sup +} (dmp = 2,9-dimethyl-1,10-phenanthroline) have been studied to identify structural origins of transient spectroscopic changes during the photoinduced metal-to-ligand-charge-transfer (MLCT) transition that induces an electronic configuration change from Cu(I) (3d{sup 10}) to Cu(II) (3d{sup 9}). This study has important connections with the flattening of the Franck-Condon state tetrahedral geometry and the ligation of Cu(II)* with the solvent observed in the thermally equilibrated MLCT state by our previous laser-initiated time-resolved x-ray absorption spectroscopy (LITR-XAS) results. To better understand the structural photodynamics of Cu(I) complexes, we have studied both [Cu{sup I}(dmp){sub 2}]{sup +} and [Cu{sup I}(dpp){sub 2}]{sup +} (dpp = 2,9-diphenyl-1,10-phenanthroline) in solvents with different dielectric constants, viscosities and thermal diffusivities by transient absorption spectroscopy. The observed spectral dynamics suggest that a solvent-independent inner-sphere relaxation process is occurring despite the large amplitude motions due to the flattening of the tetrahedral coordinated geometry. The singlet fluorescence dynamics of photoexcited [Cu{sup I}(dmp){sub 2}]{sup +} were measured in the coordinating solvent acetonitrile, using the fluorescence upconversion method at different emission wavelengths. At the bluest emission wavelengths, a prompt fluorescence lifetime of 66 fs is attributed to the excited state deactivation processes due to the internal conversion …
Date: October 5, 2006
Creator: Shaw, G. B.; Grant, C. D.; Shirota, H.; Castner, E. W., Jr.; Meyer, G. J. & Chen, L. X.
System: The UNT Digital Library
Impact of Small Chemistry Variations in Plate and Weld Filler Metal on the Corrosion Performance of Ni-Cr-Mo Alloys (open access)

Impact of Small Chemistry Variations in Plate and Weld Filler Metal on the Corrosion Performance of Ni-Cr-Mo Alloys

The ASTM standard B 575 provides the requirements for the chemical composition of Nickel-Chromium-Molybdenum (Ni-Cr-Mo) alloys such as Alloy 22 (N06022) and Alloy 686 (N06686). The compositions of each element are given in a range. For example, the content of Mo is specified from 12.5 to 14.5 weight percent for Alloy 22 and from 15.0 to 17.0 weight percent for Alloy 686. It was important to determine how the corrosion rate of welded plates of Alloy 22 using Alloy 686 weld filler metal would change if heats of these alloys were prepared using several variations in the composition of the elements even though still in the range specified in B 575. Seven heats of plate were welded with seven heats of wire. Immersion corrosion tests were conducted in a boiling solution of sulfuric acid plus ferric sulfate (ASTM G 28 A) using both as-welded (ASW) coupons and solution heat-treated (SHT) coupons. Results show that the corrosion rate was not affected by the chemistry of the materials in the range specified in the standard B 575.
Date: February 5, 2006
Creator: Fix, D V & Rebak, R B
System: The UNT Digital Library
Introduction to First-Principles Electronic Structure Methods: Application to Actinide Materials (open access)

Introduction to First-Principles Electronic Structure Methods: Application to Actinide Materials

This paper provides an introduction for non-experts to first-principles electronic structure methods that are widely used in condensed-matter physics. Particular emphasis is placed on giving the appropriate background information needed to better appreciate the use of these methods to study actinide and other materials. Specifically, I describe the underlying theory sufficiently to enable an understanding of the relative strengths and weaknesses of the methods. I also explain the meaning of commonly used terminology, including density functional theory (DFT), local density approximation (LDA), and generalized gradient approximation (GGA), as well as linear muffin-tin orbital (LMTO), linear augmented plane wave (LAPW), and pseudopotential methods. I also briefly discuss methodologies that extend the basic theory to address specific limitations. Finally, I describe a few illustrative applications, including quantum molecular dynamics (QMD) simulations and studies of surfaces, impurities, and defects. I conclude by addressing the current controversy regarding magnetic calculations for actinide materials.
Date: May 5, 2006
Creator: Klepeis, J E
System: The UNT Digital Library