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The optical properties of the tetragonal phase of BaTiO 3 have been studied using density functional methods, applying the generalized gradient approximation at room temperature and a hybrid functional for static lattice analysis.
The landmark 1982 paper of Perdew, Parr, Levy, and Balduz (often called PPLB) laid the foundation for our modern understanding of the role of the derivative discontinuity in density functional theory, which drives much development to account for its effects. A simple model for the chemical potential at vanishing temperature played a crucial role in their argument. We investigate the validity of this model in the simplest non-trivial system to which it can be applied and which can be easily solved exactly, the Hubbard dimer. We find exact agreement in the crucial zero-temperature limit, and show the model remains accurate for a significant range of temperatures. We identify how this range depends on the strength of correlations. We extend the model to approximate free energies accounting for the derivative discontinuity, a feature missing in standard semilocal approximations. Here, we provide a correction to this approximation to yield even more accurate free energies. We discuss the relevance of these results for warm dense matter.
Heavy steel plates are used in demanding applications that require both high strength and hardness. An important step in the production of such components is cutting the plates with a cost-effective thermal cutting method such as flame cutting. Flame cutting is performed with a controlled flame and oxygen jet, which burns the steel and forms a cutting edge. However, the thermal cutting of heavy steel plates causes several problems. A heat-affected zone (HAZ) is generated at the cut edge due to the steep temperature gradient. Consequently, volume changes, hardness variations, and microstructural changes occur in the HAZ. In addition, residual stresses are formed at the cut edge during the process. In the worst case, unsuitable flame cutting practices generate cracks at the cut edge. The flame cutting of thick steel plate was modeled using the commercial finite element software ABAQUS. The results of modeling were verified by X-ray diffraction-based residual stress measurements and microstructural analysis. The model provides several outcomes, such as obtaining more information related to the formation of residual stresses and the temperature history during the flame cutting process. In addition, an extensive series of flame cut samples was designed with the assistance of the model.
The consequences of the persistent downflow of material within the supergranule network of the sun are examined. An accepted temperature model and two models of velocity fields are used to determine the ion distributions of carbon, nitrogen, and oxygen throughout the transition region and to compare them with equilibrium distributions. Attention is given to how the temperature model must be modified in order to reconcile the computed line intensities with observed intensities; it is shown that a small temperature gradient, and possibly a different pressure distribution, are required. It is demonstrated that the observed downflow is probably adequate to overcome the tendency for thermal diffusion to establish concentration gradients; thus the downflow keeps the atmosphere well mixed.
The temperature of the stratosphere has been measured in the Arctic vortex every 9-10 minutes along the trajectory of four Infra Red Montgolfier long duration balloons flown for 7 to 22 days during the winters of 1997 and 1999. From a number of comparisons to independent sensors, the accuracy of the measurements is demonstrated to be plus or minus 0.5 K during nighttime and at altitude below 28 km (10 hPa). The performances of the analyses of global meteorological models, European Center for Medium Range Weather Forecasts (ECMWF) 31 and 50 levels, United Kingdom Meteorological Office (UKMO), Data Assimilation Office (DAO), National Climatic Prediction Center (NCEP) and NCEP/NCAR reanalysis, used in photochemical simulations of ozone destruction and interpretation of satellite data, are evaluated by comparison to this large (3500 data points) and homogeneous experimental data set. Most of models, except ECMWF31 in 1999, do show a smal1 average warm bias of between 0 and 1.6 K, with deviations particularly large, up to 20 K at high altitude (5hPa) in stratospheric warming conditions in 1999. Particularly wrong was ECMWF 31 levels near its top level at 10 hPa in 1999 where temperature 25 K colder than the real atmosphere were reported. The average dispersion between models and measurements varies from plus or minus 1.0 to plus or minus 3.0 K depending on the model and the year. It is shown to be the result of three contributions. The largest is a long wave modulation likely caused by the displacement of the temperature field in the analyses compared to real atmosphere. The second is the overestimation of the vertical gradient of temperature particularly in warming conditions, which explains the increase of dispersion from 1997 to 1999. Unexpectedly, the third and smallest (plus or minus 0.6-0.7 K) is the contribution of meso and subgrid scale vertical and horizontal features associated to the vertical propagation of orographic or gravity waves. Compared to other models, the newly available ECMWF 50 levels version assimilating the high vertical resolution radiances of the space borne Advanced Microwave Sounding Unit, performs significantly better (0.03 plus or minus 1.12 K on average between 10 and 140 hPa in 1999) than other models.
This article presents molecular-level analysis of a reactive, near-continuum, Mach 21 nitrogen flow over a blunt wedge using the direct molecular simulation (DMS) method. The flow conditions lead to internal energy excitation and dissociation in the flow field, resulting in thermal and chemical nonequilibrium in the flow. Thermal nonequilibrium in the vibrational mode is observed to extend to the molecular level, where the vibrational energy distributions at various points in the flow field are observed to be non-Boltzmann. Furthermore, this is the first reactive DMS calculation where the wall is assumed to be isothermal and full momentum accommodation of the particles is enforced, hence incorporating viscous wall effects. Since the DMS method uses a quantum mechanically generated interaction potential as its only modeling input, all thermochemical and transport properties of the flow field can directly be attributed to the ab initio potential energy surface. Using the DMS solution as a benchmark, this article assesses the performance of Navier–Stokes computational fluid dynamics solutions using lower fidelity two-temperature models. Two models are chosen as points of comparison: the well-known Park two-temperature model and the recently developed modified Marrone and Treanor model.
Multiple regression techniques were used to predict surface shelter temperatures based on the time period 1986-89 using upper-air data from the European Centre for Medium-Range Weather Forecasts (ECMWF) to represent the background climate and site-specific data to represent the local landscape. Global monthly mean temperature models were developed using data from over 5000 stations available in the Global Historical Climate Network (GHCN). Monthly maximum, mean, and minimum temperature models for the United States were also developed using data from over 1000 stations available in the U.S. Cooperative (COOP) Network and comparative monthly mean temperature models were developed using over 1150 U.S. stations in the GHCN. Three-, six-, and full-variable models were developed for comparative purposes. Inferences about the variables selected for the various models were easier for the GHCN models, which displayed month-to-month consistency in which variables were selected, than for the COOP models, which were assigned a different list of variables for nearly every month. These and other results suggest that global calibration is preferred because data from the global spectrum of physical processes that control surface temperatures are incorporated in a global model. All of the models that were developed in this study validated relatively well, especially the global models. Recalibration of the models with validation data resulted in only slightly poorer regression statistics, indicating that the calibration list of variables was valid. Predictions using data from the validation dataset in the calibrated equation were better for the GHCN models, and the globally calibrated GHCN models generally provided better U.S. predictions than the U.S.-calibrated COOP models. Overall, the GHCN and COOP models explained approximately 64%-95% of the total variance of surface shelter temperatures, depending on the month and the number of model variables. In addition, root-mean-square errors (rmse's) were over 3 C for GHCN models and over 2 C for COOP models for winter months, and near 2 C for GHCN models and near 1.5 C for COOP models for summer months.
A direct simulation of a shock-tube experiment carried by AVCO (pressure of 1 Torr and velocity of 6.4 km/sec), repeated by Sharma and Gillespie (1990), and used by Park (1988) to develop his two-temperature model, is presented. Results show that the electronic ground state of N2 is not in rotational nor vibrational equilibrium with that of N2(+). Moreover, a two-temperature model is inadequate to describe nonequilibrium flows behind shocks. The role of impurities is examined. It is shown that the effects of a small fraction of H2O are insignificant. Good agreement with the measurements of Sharma and Gillespie is indicated.
The effects of viscosity and small-scale atomic-level mixing on plasmas in inertial confinement fusion(ICF) currently represent challenges in ICF research. Many current ICF hydrodynamic codes ignore the effects of viscosity though recent research indicates viscosity and mixing by classical transport processes may have a substantial impact on implosion dynamics. In this paper, we have implemented a Lagrangian hydrodynamic code in one-dimensional spherical geometry with plasmaviscosity and mass transport and including a three temperature model for ions, electrons, and radiation treated in a gray radiation diffusion approximation. The code is used to study ICF implosion differences with and without plasmaviscosity and to determine the impacts of viscosity on temperature histories and neutron yield. It was found that plasmaviscosity has substantial impacts on ICF shock dynamics characterized by shock burn timing, maximum burn temperatures, convergence ratio, and time history of neutron production rates. Finally, plasmaviscosity reduces the need for artificial viscosity to maintain numerical stability in the Lagrangian formulation and also modifies the flux-limiting needed for electron thermal conduction.
Warm dense matter plays an important role in astrophysical objects and technological applications, but the rigorous diagnostics of corresponding experiments is notoriously difficult. In this work, we present a model-free analysis of x-ray Thomson scattering (XRTS) measurements on isochorically heated graphite obtained at the Linac Coherent Light Source at multiple scattering angles. We demonstrate that the recent imaginary-time thermometry technique works for scattering data that have been measured in both forward and backward scattering geometry. This opens up the way toward a rigorous quantification of nonequilibrium effects in future experiments, where XRTS measurements are being obtained from multiple scattering angles from the same sample.
A two dimensional conduction/radiation problem for an alumina crucible in a zirconia heater/muffle tube enclosing a liquid iron sample was solved numerically. Variations in the crucible wall thickness were numerically examined. The results showed that the temperature profiles within the liquid iron sample were significantly affected by the crucible wall thicknesses. New zirconia heating elements are under development that will permit continued experimental investigations of the zirconia furnace. These elements have been designed to work with the existing furnace and have been shown to have longer lifetimes than commercially available zirconia heating elements. The first element has been constructed and tested successfully.
EXOSAT soft X-ray spectra of three binary systems of cool stars are analyzed: Capella (G6 III + F9 III), Sigma-squared CrB (F8 V + G1 V), and Procyon (F5 IV-V + DF). The EXOSAT transmission grating spectrometer permits the study of individual spectral lines and line complexes between 10 and 200 A with approximately 3 A resolution. First it is demonstrated that the spectra can be described reasonably well by a two-temperature model corona. Then the assumption that only two temperatures exist in the stellar coronas is relaxed and differential emission measure distributions are derived from the three spectra. The results from the multithermal modeling are consistent with those of the two-temperature models: emission from the coronas of each of the three stars is dominated by plasma in two relative narrow temperature intervals. These intervals are centered on 5 MK and 25 MK in the cases of Capella and Sigma-squared CrB, and 0.6 MK and 3 MK in the case of Procyon. The implications of the results for the structure of stellar coronas are briefly discussed.
Super-critical carbon dioxide (S-CO2) is a promising thermodynamic cycle for advanced nuclear reactors and solar energy conversion applications. Dynamic control of the proposed recompression S-CO2 cycle is accomplished with input from resistance temperature detector (RTD) measurements of the process fluid. One of the challenges in practical implementation of S-CO2 cycle is high corrosion rate of component and sensor materials. In this paper, we develop a mathematical model of RTD sensing using eigendecomposition model of radial heat transfer in a layered long cylinder. We show that the value of RTD time constant primarily depends on the rate of heat transfer from the fluid to the outer wall of RTD. We also show that for typical material properties, RTD time constant can be calculated as the sum of reciprocal eigen-values of the heat transfer matrix. Using the computational model and a set of RTD and CO2 fluid thermophysical parameter values, we calculate the value of time constant of thermowell-mounted RTD sensor at the hot side of the precooler in the S-CO2 cycle. The eigendecomposition model of RTD will be used in future studies to model sensor degradation and its impact on control of S-CO2. (C) 2016 Elsevier B.V. All rights reserved.
In-situ strain measurements of fuel cladding can enable high-throughput data collection and validation to support accelerated qualification of cladding materials. Here, in this work, 3D digital image correlation was used to map strain for both Zircaloy-4 (Zry-4) and Cr-coated Zry-4 during two types of cladding rupture experiments: isobaric temperature ramp tests at 5 °C/s and isothermal pressure jump tests at 600 °C. Zry-4 strain data initially showed a temperature dependence expected for creep deformation, yet a shift to a new plastic deformation mechanism not reported in literature dominated during the finals seconds prior to rupture. Cr-coated Zry-4 did not show the change in deformation mechanism at the end of life and showed a delay in measurable creep deformation. Stress dependences were similar for Zry-4 and Cr/Zry-4 during pressure jump tests. Cr-coatings were found to decrease the strain rate during both testing scenarios. Creep parameters were calculated to support modelling efforts regarding design basis accidents.
Time-domain thermoreflectance (TDTR) characterization of FeRh throughout its first-order antiferromagnetic (AF) to ferromagnetic (FM) transition shows that the transient reflectance ΔR(t)/R strongly depends on the magnetic order of the sample. Using TDTR, which uses optical pulses to induce small temperature excursions, we have found that ΔR(t)/R of the AF phase exhibits a large negative response, while the response of the FM phase is positive. This magnetic phase sensitivity has allowed us to study the transient response of both the AF and FM phases to the pump-pulse excitation and the mixed phase of the material. These results are significant since the ultrafast properties of antiferromagnetic materials and mixed antiferromagnetic and ferromagnetic materials are difficult to detect using other conventional techniques. We have found that the AF phase exhibits a strong subpicosecond decaying signal not observed in the FM phase. The magnetic phase dependence of the sign of ΔR(t)/R is qualitatively explained using the results of ab initio density functional theory calculations. Using the two-temperature model, we found that the change in the thermalization time across the transition is caused by differences in both the electronic heat capacity and the electron-phonon coupling factor of the AF and FM phases. The electron-phonon coupling constant in the AF phase is also determined using the two-temperature model conducted using the ntmpy code package. For the FM phase, we provide boundaries for the magnitude of the electron-phonon coupling factor for the FM phase. Finally, these results indicate that TDTR can be used to study the transient properties of magnetic materials that are otherwise challenging to probe.
The paper reports results of the most extensive survey to date of the EUV/soft X-ray background, obtained with an EUV telescope on the Apollo-Soyuz mission. The principal results may be summarized as follows: (1) an intense background flux exists down to energies of 100 eV (4.0 plus or minus 1.3 photons/sq cm/sec/sr/eV average diffuse flux); (2) the Apollo-Soyuz data alone places lower and upper limits on single-temperature models for EUV-emitting interstellar gas for the log T range of 5.1-6.0; and (3) the allowed range would have to be restricted to log T of 5.1-5.6 for the Cash, Malina, and Stern (1976), Burstein et al. (1977), and Apollo-Soyuz data sets to satisfy a single-temperature model for the background at not greater than 280 eV.
The correlated polar semimetal Ca 3 Ru 2 O 7 exhibits a rich phase diagram including two magnetic transitions (T N = 56 K and T C = 48 K) with the appearance of an insulating-like pseudogap (at T C ). In addition, there is a crossover back to metallic behavior at T* = 30 K, the origin of which is still under debate. We utilized ultrafast optical-pump optical-probe spectroscopy to investigate quasiparticle dynamics as a function of temperature in this enigmatic quantum material. We identify two dynamical processes, both of which are influenced by the onset of the pseudogap. This includes electron-phonon relaxation and, below T C , the onset of a phonon bottleneck hindering the relaxation of quasiparticles across the pseudogap. We introduce a gap-modified two-temperature model to describe the temperature dependence of electron-phonon thermalization, and use the Rothwarf-Taylor to model the phonon bottleneck. In conjunction with density functional theory, our experimental results synergistically reveal the origin of the T-dependent pseudogap. Further, our data and analysis indicate that T* emerges as a natural consequence of T-dependent gapping out of carriers, and does not correspond to a separate electronic transition. Furthermore, our results highlight the value of low-fluence ultrafast optics as a sensitive probe of low-energy electronic structure, thermodynamic parameters, and transport properties of Ruddlesden-Popper ruthenates.
Air Products, Inc. (AP) is developing a technology that uses plasma-enhanced gasification to create syngas from Municipal Solid Waste (MSW), for the purpose of generating electricity at a large scale. The process is intended to convert the inorganic components in MSW to a slag that flows easily through and from the gasifier. AP and the Savannah River National Laboratory (SRNL) have established a Cooperative Research and Development Agreement (CRADA) to improve the properties of the slag material produced from MSW gasification. A primary objective for AP is the development of a viscosity model, which can be used to predict the viscosity of the slag produced in the gasification process as a function of its composition in order to ensure that the incoming feeds will ultimately yield slag that can effectively be poured from the gasifier. In addition, the development of such a model could allow AP to determine the type and amount of additives to mix with the incoming MSW to target a specific viscosity range as well as identify waste compositions that could lead to difficulties during processing.