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At least 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A GPU based high-resolution multilevel biomechanical head and neck model for validating deformable image registration

Purpose: Validating the usage of deformable image registration (DIR) for daily patient positioning is critical for adaptive radiotherapy (RT) applications pertaining to head and neck (HN) radiotherapy. The authors present a methodology for generating biomechanically realistic ground-truth data for validating DIR algorithms for HN anatomy by (a) developing a high-resolution deformable biomechanical HN model from a planning CT, (b) simulating deformations for a range of interfraction posture changes and physiological regression, and (c) generating subsequent CT images representing the deformed anatomy. Methods: The biomechanical model was developed using HN kVCT datasets and the corresponding structure contours. The voxels inside a given 3D contour boundary were clustered using a graphics processing unit (GPU) based algorithm that accounted for inconsistencies and gaps in the boundary to form a volumetric structure. While the bony anatomy was modeled as rigid body, the muscle and soft tissue structures were modeled as mass–spring-damper models with elastic material properties that corresponded to the underlying contoured anatomies. Within a given muscle structure, the voxels were classified using a uniform grid and a normalized mass was assigned to each voxel based on its Hounsfield number. The soft tissue deformation for a given skeletal actuation was performed using an implicit Euler integration with each iteration split into two substeps: one for the muscle structures and the other for the remaining soft tissues. Posture changes were simulated by articulating the skeletal structure and enabling the soft structures to deform accordingly. Physiological changes representing tumor regression were simulated by reducing the target volume and enabling the surrounding soft structures to deform accordingly. Finally, the authors also discuss a new approach to generate kVCT images representing the deformed anatomy that accounts for gaps and antialiasing artifacts that may be caused by the biomechanical deformation process. Accuracy and stability of the model response were validated using ground-truth simulations representing soft tissue behavior under local and global deformations. Numerical accuracy of the HN deformations was analyzed by applying nonrigid skeletal transformations acquired from interfraction kVCT images to the model’s skeletal structures and comparing the subsequent soft tissue deformations of the model with the clinical anatomy. Results: The GPU based framework enabled the model deformation to be performed at 60 frames/s, facilitating simulations of posture changes and physiological regressions at interactive speeds. The soft tissue response was accurate with a R{sup 2} value of >0.98 when compared to ground-truth global and local force deformation analysis. The deformation of the HN anatomy by the model agreed with the clinically observed deformations with an average correlation coefficient of 0.956. For a clinically relevant range of posture and physiological changes, the model deformations stabilized with an uncertainty of less than 0.01 mm. Conclusions: Documenting dose delivery for HN radiotherapy is essential accounting for posture and physiological changes. The biomechanical model discussed in this paper was able to deform in real-time, allowing interactive simulations and visualization of such changes. The model would allow patient specific validations of the DIR method and has the potential to be a significant aid in adaptive radiotherapy techniques.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-E-T-31: A Fast Finite Size Pencil Beam (FSPB) Convolution Algorithm for a New Co-60 Arc Therapy Machine

Purpose: Present a fast Finite Size Pencil Beam (FSPB) convolution algorithm for a new Co-60 arc therapy machine. The FSPB algorithm accounts for (i) strong angular divergence (short SAD), (ii) heterogeneity effect for primary attenuation, and (iii) source energy spectrum. Methods: The FSPB algorithm is based on a 0.5×0.5-cm2 dose kernel calculated using the GEPTS (Gamma Electron and Positron Transport System) Monte Carlo code. The dose kernel is tabulated using a thin XYZ mesh (0.1 mm steps in lateral directions) for radius less than 1 cm and using an RZ mesh (with varying steps) for larger radial distance. To account for SSD effect, 11 dose kernels with SSDs varying between 30 cm to 80 cm are calculated. Maynord factor and “lateral stretching” are applied to account for differences between closest and actual SSD. Appropriate rotations and second order interpolation are used to calculate the dose from a given beamlet to a point. Results: Accuracy: Dose distributions in water with 80 cm SSD are calculated using the new FSPB convolution algorithm and full Monte Carlo simulation (gold standard). Figs 1–4 show excellent agreements between FSPB and Monte Carlo calculations for different field sizes and at different depths. The dose distribution for a prostate case is calculated using FSPB (Fig.5). Sixty conformal beams with rectum blocking are assumed. Figs 6–8 show the comparison with Monte Carlo simulation based on the same beam apertures. The excellent agreement demonstrates the accuracy of the new algorithm in handling SSD variation, oblique incidence, and scatter contribution.Speed: The FSPB convolution algorithm calculates 28 million dose points per second using a single 2.2-GHz CPU. The present algorithm is seven times faster than a similar algorithm from Gu et al. (Phys. Med. Biol. 54, 2009, 6287–6297). Conclusion: A fast and accurate FSPB convolution algorithm was developed and benchmarked.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

SU-F-303-17: Real Time Dose Calculation of MRI Guided Co-60 Radiotherapy Treatments On Free Breathing Patients, Using a Motion Model and Fast Monte Carlo Dose Calculation

Purpose: To demonstrate real-time dose calculation of free-breathing MRI guided Co−60 treatments, using a motion model and Monte-Carlo dose calculation to accurately account for the interplay between irregular breathing motion and an IMRT delivery. Methods: ViewRay Co-60 dose distributions were optimized on ITVs contoured from free-breathing CT images of lung cancer patients. Each treatment plan was separated into 0.25s segments, accounting for the MLC positions and beam angles at each time point. A voxel-specific motion model derived from multiple fast-helical free-breathing CTs and deformable registration was calculated for each patient. 3D images for every 0.25s of a simulated treatment were generated in real time, here using a bellows signal as a surrogate to accurately account for breathing irregularities. Monte-Carlo dose calculation was performed every 0.25s of the treatment, with the number of histories in each calculation scaled to give an overall 1% statistical uncertainty. Each dose calculation was deformed back to the reference image using the motion model and accumulated. The static and real-time dose calculations were compared. Results: Image generation was performed in real time at 4 frames per second (GPU). Monte-Carlo dose calculation was performed at approximately 1frame per second (CPU), giving a total calculation time of approximately 30 minutes per treatment. Results show both cold- and hot-spots in and around the ITV, and increased dose to contralateral lung as the tumor moves in and out of the beam during treatment. Conclusion: An accurate motion model combined with a fast Monte-Carlo dose calculation allows almost real-time dose calculation of a free-breathing treatment. When combined with sagittal 2D-cine-mode MRI during treatment to update the motion model in real time, this will allow the true delivered dose of a treatment to be calculated, providing a useful tool for adaptive planning and assessing the effectiveness of gated treatments.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Fast leaf-fitting with generalized underdose/overdose constraints for real-time MLC tracking

Purpose: Real-time multileaf collimator (MLC) tracking is a promising approach to the management of intrafractional tumor motion during thoracic and abdominal radiotherapy. MLC tracking is typically performed in two steps: transforming a planned MLC aperture in response to patient motion and refitting the leaves to the newly generated aperture. One of the challenges of this approach is the inability to faithfully reproduce the desired motion-adapted aperture. This work presents an optimization-based framework with which to solve this leaf-fitting problem in real-time. Methods: This optimization framework is designed to facilitate the determination of leaf positions in real-time while accounting for the trade-off between coverage of the PTV and avoidance of organs at risk (OARs). Derived within this framework, an algorithm is presented that can account for general linear transformations of the planned MLC aperture, particularly 3D translations and in-plane rotations. This algorithm, together with algorithms presented in Sawant et al. [“Management of three-dimensional intrafraction motion through real-time DMLC tracking,” Med. Phys. 35, 2050–2061 (2008)] and Ruan and Keall [Presented at the 2011 IEEE Power Engineering and Automation Conference (PEAM) (2011) (unpublished)], was applied to apertures derived from eight lung intensity modulated radiotherapy plans subjected to six-degree-of-freedom motion traces acquired from lung cancer patients using the kilovoltage intrafraction monitoring system developed at the University of Sydney. A quality-of-fit metric was defined, and each algorithm was evaluated in terms of quality-of-fit and computation time. Results: This algorithm is shown to perform leaf-fittings of apertures, each with 80 leaf pairs, in 0.226 ms on average as compared to 0.082 and 64.2 ms for the algorithms of Sawant et al., Ruan, and Keall, respectively. The algorithm shows approximately 12% improvement in quality-of-fit over the Sawant et al. approach, while performing comparably to Ruan and Keall. Conclusions: This work improves upon the quality of the Sawant et al. approach, but does so without sacrificing run-time performance. In addition, using this framework allows for complex leaf-fitting strategies that can be used to account for PTV/OAR trade-off during real-time MLC tracking.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2016

SU-F-T-206: Proton Treatment Techniques for Posterior Fossa Tumors: Consequences for LET and Dose/Volume Parameters for the Brainstem and Organs at Risk

Purpose: In proton radiation therapy of posterior fossa tumors, to spare other sensitive structures, the preferred beam geometry results in placing the treatment field distal edge within or just beyond the brainstem, including in at least partially in the treatment volume. Concerns for brainstem toxicity are increased and a controversy exists as to weather the beam’s distal edge should be placed within the brainstem or beyond it, to avoid elevated linear energy transfer (LET) and relative biological effectiveness (RBE) within the brainstem. The dosimetric efficacy of these techniques was examined, accounting for LET- and dose-dependent variable RBE distributions. Methods: Three treatment planning techniques were applied in six ependymoma cases: (a) three-field dose-sparing, with beams’ distal edge within the brainstem; (b) three-field LET-sparing, using same beam directions as (a) but extended field ranges beyond the brainstem; (c) two-posterior-oblique LET-sparing, with extended ranges as (b). Monte Carlo calculated dose, LET and RBE-weighted dose distributions were compared. Results: Lower LET values in the brainstem were accompanied by higher median dose: 53.7 Gy[RBE] and 54.3 Gy[RBE] for techniques (b) and (c) versus 52.1 Gy[RBE] for (a). Accounting for variable RBE, a 15% increase of the brainstem volume receiving at least 60 Gy[RBE] was observed for technique (c) versus (a). Maximum variable-RBE-weighted brainstem dose was comparable for all techniques. Conclusion: Extending the treatment beam range beyond the brainstem, significantly increased its volume receiving high dose radiation, even when accounting for the decreased LET values. The dosimetric benefits of techniques limiting the brainstem dose may outweigh the impact of LET reduction achieved through this technique, especially since clinical consequences of increased LET at the end of range have not been proven yet.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Global producer responsibility for plastic pollution

Brand names can be used to hold plastic companies accountable for their items found polluting the environment. We used data from a 5-year (2018–2022) worldwide (84 countries) program to identify brands found on plastic items in the environment through 1576 audit events. We found that 50% of items were unbranded, calling for mandated producer reporting. The top five brands globally were The Coca-Cola Company (11%), PepsiCo (5%), Nestlé (3%), Danone (3%), and Altria (2%), accounting for 24% of the total branded count, and 56 companies accounted for more than 50%. There was a clear and strong log-log linear relationship production (%) = pollution (%) between companies’ annual production of plastic and their branded plastic pollution, with food and beverage companies being disproportionately large polluters. Phasing out single-use and short-lived plastic products by the largest polluters would greatly reduce global plastic pollution.

Science & Technology - Other Topics↗
DOE OSTI2024

Multiple microbial guilds mediate soil methane cycling along a wetland salinity gradient

ABSTRACT Estuarine wetlands harbor considerable carbon stocks, but rising sea levels could affect their ability to sequester soil carbon as well as their potential to emit methane (CH 4 ). While sulfate loading from seawater intrusion may reduce CH 4 production due to the higher energy yield of microbial sulfate reduction, existing studies suggest other factors are likely at play. Our study of 11 wetland complexes spanning a natural salinity and productivity gradient across the San Francisco Bay and Delta found that while CH 4 fluxes generally declined with salinity, they were highest in oligohaline wetlands (ca. 3-ppt salinity). Methanogens and methanogenesis genes were weakly correlated with CH 4 fluxes but alone did not explain the highest rates observed. Taxonomic and functional gene data suggested that other microbial guilds that influence carbon and nitrogen cycling need to be accounted for to better predict CH 4 fluxes at landscape scales. Higher methane production occurring near the freshwater boundary with slight salinization (and sulfate incursion) might result from increased sulfate-reducing fermenter and syntrophic populations, which can produce substrates used by methanogens. Moreover, higher salinities can solubilize ionically bound ammonium abundant in the lower salinity wetland soils examined here, which could inhibit methanotrophs and potentially contribute to greater CH 4 fluxes observed in oligohaline sediments. IMPORTANCE Low-level salinity intrusion could increase CH4 flux in tidal freshwater wetlands, while higher levels of salinization might instead decrease CH4 fluxes. High CH4 emissions in oligohaline sites are concerning because seawater intrusion will cause tidal freshwater wetlands to become oligohaline. Methanogenesis genes alone did not account for landscape patterns of CH4 fluxes, suggesting mechanisms altering methanogenesis, methanotrophy, nitrogen cycling, and ammonium release, and increasing decomposition and syntrophic bacterial populations could contribute to increases in net CH4 flux at oligohaline salinities. Improved understanding of these influences on net CH4 emissions could improve restoration efforts and accounting of carbon sequestration in estuarine wetlands. More pristine reference sites may have older and more abundant organic matter with higher carbon:nitrogen compared to wetlands impacted by agricultural activity and may present different interactions between salinity and CH4. This distinction might be critical for modeling efforts to scale up biogeochemical process interactions in estuarine wetlands.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Global perturbation of the marine calcium cycle during the Permian-Triassic transition

A negative shift in the calcium isotopic composition of marine carbonate rocks spanning the end-Permian extinction horizon in South China has been used to argue for an ocean acidification event coincident with mass extinction. This interpretation has proven controversial, both because the excursion has not been demonstrated across multiple, widely separated localities, and because modeling results of coupled carbon and calcium isotope records illustrate that calcium cycle imbalances alone cannot account for the full magnitude of the isotope excursion. Here, we further test potential controls on the Permian-Triassic calcium isotope record by measuring calcium isotope ratios from shallow-marine carbonate successions spanning the Permian-Triassic boundary in Turkey, Italy, and Oman. All measured sections display negative shifts in δ 44/40 Ca of up to 0.6‰. Consistency in the direction, magnitude, and timing of the calcium isotope excursion across these widely separated localities implies a primary and global δ 44/40 Ca signature. Based on the results of a coupled box model of the geological carbon and calcium cycles, we interpret the excursion to reflect a series of consequences arising from volcanic CO 2 release, including a temporary decrease in seawater δ 44/40 Ca due to short-lived ocean acidification and a more protracted increase in calcium isotope fractionation associated with a shift toward more primary aragonite in the sediment and, potentially, subsequently elevated carbonate saturation states caused by the persistence of elevated CO 2 delivery from volcanism. Locally, changing balances between aragonite and calcite production are sufficient to account for the calcium isotope excursions, but this effect alone does not explain the globally observed negative excursion in the δ 13 C values of carbonate sediments and organic matter as well. Only a carbon release event and related geochemical consequences are consistent both with calcium and carbon isotope data. Furthermore, the carbon release scenario can also account for oxygen isotope evidence for dramatic and protracted global warming as well as paleontological evidence for the preferential extinction of marine animals most susceptible to acidification, warming, and anoxia.

58 GEOSCIENCES↗
DOE OSTI2013

Equation of state of metallic helium

The effective ion-ion interaction, free energy, pressure, and electric resistance of metallic liquid helium have been calculated in wide density and temperature ranges using perturbation theory in the electron-ion interaction potential. In the case of conduction electrons, the exchange interaction has been taken into account in the random-phase approximation and correlations have been taken into account in the local-field approximation. The solid-sphere model has been used for the nuclear subsystem. The diameter of these spheres is the only parameter of this theory. The diameter and density of the system at which the transition of helium from the singly ionized to doubly ionized state occurs have been estimated by analyzing the pair effective interaction between helium atoms. The case of doubly ionized helium atoms has been considered. Terms up to the third order of perturbation theory have been taken into account in the numerical calculations. The contribution of the third-order term is significant in all cases. The electric resistance and its temperature dependence for metallic helium are characteristic of simple divalent metals in the liquid state. The thermodynamic parameters-temperature and pressure densities-are within the ranges characteristic of the central regions of giant planets. This makes it possible to assume the existence of helium in the metallic state within the solar system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Coulomb Logarithm in Nonideal and Degenerate Plasmas

Various methods for determining the Coulomb logarithm in the kinetic theory of transport and various variants of the choice of the plasma screening constant, taking into account and disregarding the contribution of the ion component and the boundary value of the electron wavevector are considered. The correlation of ions is taken into account using the Ornstein–Zernike integral equation in the hypernetted-chain approximation. It is found that the effect of ion correlation in a nondegenerate plasma is weak, while in a degenerate plasma, this effect must be taken into account when screening is determined by the electron component alone. The calculated values of the electrical conductivity of a hydrogen plasma are compared with the values determined experimentally in the megabar pressure range. It is shown that the values of the Coulomb logarithm can indeed be smaller than unity. Special experiments are proposed for a more exact determination of the Coulomb logarithm in a magnetic field for extremely high pressures, for which electron scattering by ions prevails.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Quasiparticle-phonon interaction in the theory of finite Fermi systems

Within the Green's function method and on the basis of the method developed by V.A. Khodel for analyzing anharmonic effects, effects of quasiparticle-phonon interaction in the second order in the amplitude of phonon production are studied in two problems as a natural development of A.B. Migdal's theory of finite Fermi systems. Transitions between excited states and static moments of magic and nonmagic nuclei in excited states, each of which is described in the random-phase approximation, are considered. The results for this problem are found to differ considerably from those in the quasiparticle random-phase approximation. The inclusion of all second-order anharmonic effects in the extended theory of finite Fermi systems that extends the standard theory of finite Fermi systems to the case of taking into account quasiparticle-phonon interaction in order to describe excited states, but which does not take into account all such effects, is also considered. They are taken into account at a level that makes it possible to calculate static moments of odd nuclei-more precisely, the respective equation for the vertex function, which, in the theory of finite Fermi systems, is a basic ingredient that describes the interaction of a nucleus with an external field, is derived. Some numerical results obtained within the recently implemented self-consistent version of the extended theory of finite Fermi systems are also presented for 15 stable and unstable tin isotopes. These results give sufficient grounds to conclude that phenomenological systematics are inapplicable to giant dipole resonances in neutron-rich isotopes. The cross sections for radiative neutron capture that are calculated by usingmicroscopic strength functions for the neutron-rich isotopes 132Sn and 150Sn differ strongly from the cross sections calculated on the basis of a phenomenological description of giant dipole resonances. These results are of paramount importance for astrophysics and for the theory of nuclear data for reactors since they highlight the inapplicability of phenomenological systematics to giant dipole resonances and the need for self-consistent calculations for neutron-rich nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2011

Manifestation of exchange effects in heavy-ion interactions

Three different approaches to taking into account exchange effects in heavy-ion collisions are studied. Within the first of them, the lowest eigenstates of the Hamiltonian are treated as forbidden states. In the second approach, the eigenstates of the normalization kernel of the resonating-group model that correspond to zero eigenvalues are treated as forbidden states. The third approach takes additionally into account semiforbidden states. The {sup 16}O + {sup 16}O system is considered. A hybrid approach that combines the methods of discrete and continuous mathematics is developed for calculating the widths of narrow resonance states. The resonance width calculated within the approach that takes into account semiforbidden states proves to be sharply different from the widths obtained within traditional approaches.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Charmonium production in proton-proton collisions and in collisions of lead nuclei at CERN and comparison with Brookhaven data

A review of experimental data on charmoniumproduction that were obtained in fixed-target experiments at the SPS synchrotron and in proton-proton collisions and in collisions of lead nuclei in beams of the Large Hadron Collider (LHC) at CERN (Switzerland) is presented. A comparison with data obtained at the Brookhaven National Laboratory (USA) from experiments at the Relativistic Heavy Ion Collider (RHIC) is performed. Measurement of the suppression of J/{psi}-meson production as a possible signal of the production of quark-gluon plasmawas proposed back in 1986 by T. Matsui and H. Satz. An anomalous suppression of J/{psi}-meson production was discovered by the NA50 Collaboration at SPS (CERN) in central collisions of lead nuclei at the c.m. collision energy of 158 GeV per nucleon. Data obtained at the c.m. energy of 200 GeV per nucleon in the PHENIX experiment at RHIC indicate that, depending on multiplicity, the suppression of J/{psi}-meson production at this energy approximately corresponds to the suppression of J/{psi}-meson production in collisions of lead nuclei at the SPS accelerator. Theoretical models that take into account the regeneration of J/{psi} mesons describe better RHIC experimental data. The measurement of charmonium production in proton-proton collisions and in collisions of lead nuclei in LHC beams revealed the importance of taking into account the regeneration process. At the LHC energies, it is also necessary to take into account the contribution of B-meson decays. Future measurements of charmonium production at the LHC to a higher statistical precision and over an extended energy region would be of importance for obtaining deeper insight into the mechanism of charmonium production and for studying the properties of matter at high energy density and temperature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Confidence intervals with a priori parameter bounds

We review the methods of constructing confidence intervals that account for a priori information about one-sided constraints on the parameter being estimated. We show that the so-called method of sensitivity limit yields a correct solution of the problem. Derived are the solutions for the cases of a continuous distribution with non-negative estimated parameter and a discrete distribution, specifically a Poisson process with background. For both cases, the best upper limit is constructed that accounts for the a priori information. A table is provided with the confidence intervals for the parameter of Poisson distribution that correctly accounts for the information on the known value of the background along with the software for calculating the confidence intervals for any confidence levels and magnitudes of the background (the software is freely available for download via Internet).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Self-consistent modeling of radio-frequency plasma generation in stellarators

A self-consistent model of radio-frequency (RF) plasma generation in stellarators in the ion cyclotron frequency range is described. The model includes equations for the particle and energy balance and boundary conditions for Maxwell’s equations. The equation of charged particle balance takes into account the influx of particles due to ionization and their loss via diffusion and convection. The equation of electron energy balance takes into account the RF heating power source, as well as energy losses due to the excitation and electron-impact ionization of gas atoms, energy exchange via Coulomb collisions, and plasma heat conduction. The deposited RF power is calculated by solving the boundary problem for Maxwell’s equations. When describing the dissipation of the energy of the RF field, collisional absorption and Landau damping are taken into account. At each time step, Maxwell’s equations are solved for the current profiles of the plasma density and plasma temperature. The calculations are performed for a cylindrical plasma. The plasma is assumed to be axisymmetric and homogeneous along the plasma column. The system of balance equations is solved using the Crank-Nicholson scheme. Maxwell’s equations are solved in a one-dimensional approximation by using the Fourier transformation along the azimuthal and longitudinal coordinates. Results of simulations of RF plasma generation in the Uragan-2M stellarator by using a frame antenna operating at frequencies lower than the ion cyclotron frequency are presented. The calculations show that the slow wave generated by the antenna is efficiently absorbed at the periphery of the plasma column, due to which only a small fraction of the input power reaches the confinement region. As a result, the temperature on the axis of the plasma column remains low, whereas at the periphery it is substantially higher. This leads to strong absorption of the RF field at the periphery via the Landau mechanism.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Comparative analysis of the effects of electron and hole capture on the power characteristics of a semiconductor quantum-well laser

The operating characteristics of a semiconductor quantum-well laser calculated using three models are compared. These models are (i) a model not taking into account differences between the electron and hole parameters and using the electron parameters for both types of charge carriers; (ii) a model, which does not take into account differences between the electron and hole parameters and uses the hole parameters for both types of charge carriers; and (iii) a model taking into account the asymmetry between the electron and hole parameters. It is shown that, at the same velocity of electron and hole capture into an unoccupied quantum well, the laser characteristics, obtained using the three models, differ considerably. These differences are due to a difference between the filling of the electron and hole subbands in a quantum well. The electron subband is more occupied than the hole subband. As a result, at the same velocities of electron and hole capture into an empty quantum well, the effective electron-capture velocity is lower than the effective hole-capture velocity. Specifically, it is shown that for the laser structure studied the hole-capture velocity of 5 × 10{sup 5} cm/s into an empty quantum well and the corresponding electron-capture velocity of 3 × 10{sup 6} cm/s into an empty quantum well describe the rapid capture of these carriers, at which the light–current characteristic of the laser remains virtually linear up to high pump-current densities. However, an electron-capture velocity of 5 × 10{sup 5} cm/s and a corresponding hole-capture velocity of 8.4 × 10{sup 4} cm/s describe the slow capture of these carriers, causing significant sublinearity in the light–current characteristic.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Development of the Local (Site) Symmetry Method in the Supercell Model for a Crystal with an Impurity

Symmetry aspects of the periodic model of a crystal with a point defect (a supercell model or a extended unit cell (EUC) model) are considered; splitting of the Wyckoff positions in a primitive crystal cell with the introduction of supercell and the change of the one-electron states classification over k-vector (Brillouin zone folding) are discussed. When considering a point defect in a crystal in the supercell model, it is necessary to take into account the symmetry of the one-electron states of the original crystal at the top of the valence band and at the bottom of the conduction band. The selected supercell should reproduce these states. Each specific selection of a supercell corresponds to a specific splitting of the Wyckoff positions of the original crystal and, as a result, the possibility to place a defect in positions with different point symmetry and to perform a calculation without taking into account the point symmetry of the crystal with a defect at all (site symmetry method). By the results of the calculation of a crystal with a defect in the supercell model, taking into account site symmetry, it is possible to determine the real symmetry of the crystal with a defect, which is essential for the interpretation of experimental data. A copper impurity in a lithium node in a LiCl crystal retains the cubic symmetry of the atom being replaced; the impurity of an iron atom in a titanium site with cubic local symmetry in a SrTiO{sub 3} crystal lowers the symmetry to tetragonal; and the H site in the CsPbI{sub 3} crystal is characterized by the complete removal of point symmetry with the formation of an I{sub 2}{sup −} ion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Effect of Solvent Motion on Ion Transport in Electrolytes

We use concentrated solution theory to derive an equation governing solvent velocity in a binary electrolyte when a current passes through it. This equation, in combination with the material balance equation, enables the prediction of electrolyte concentration profiles and species velocities as a function of space and time. This framework is used to predict ion velocities in Li-Li symmetric cells containing a mixture of lithium bis(trifluoromethanesulfonyl)imide and poly(ethylene oxide) (LiTFSI/PEO), for which the cation transference number relative to the solvent velocity, ${t}_{+}^{0},$ can be either positive or negative, depending on salt concentration. Accounting for the solvent motion is increasingly important at higher concentrations. Especially for negative ${t}_{+}^{0},$ if solvent velocity is set to zero, the cation velocity, based on the electrode-electrolyte interface reference frame, is pointed opposite to the current flow. However, when solvent motion is taken into account, the cation velocity, based on the same reference frame, is in the same direction as the current. This analysis demonstrates the importance of accounting for solvent velocity rigorously in seemingly simple systems such as symmetric cells.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗