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At least 613 records · Page 34

Multiscale formulation of frictional contact mechanics at the pore scale

Direct numerical simulation (DNS) yields the highest fidelity predictions of mechanical deformation at the pore scale, but is prohibitively expensive for analyzing large or many samples. Discrete element methods (DEM) are an efficient alternative, but are limited to granular media and incapable of estimating or controlling prediction errors. We present a pore-level multiscale method (PLMM) that approximates DNS efficiently and with controllable accuracy. We focus on the linear elastic response of a consolidated geologic porous medium with arbitrary microstructure, heterogeneous mineralogy, containing cracks or defects. PLMM decomposes the solid phase into non-overlapping subdomains, on which local basis functions are constructed. The bases are then coupled with a global interface problem that accounts for slip or stick contact conditions between the subdomains. PLMM produces an initial, but accurate, approximation to DNS that can be iteratively improved. It is amenable to parallelism and allows for different mesh, models, and physics in each subdomain. An algebraic interpretation of PLMM as a preconditioner is also presented to allow non-intrusive implementation into existing solvers. Lastly, this work extends previous developments of PLMM in fluid dynamics to solid mechanics and enables future extensions towards modeling coupled flow and mechanics problems.

42 ENGINEERING↗

Data-Driven Learning for the Mori--Zwanzig Formalism: A Generalization of the Koopman Learning Framework

A theoretical framework which unifies the conventional Mori--Zwanzig formalism and the approximate Koopman learning of deterministic dynamical systems from noiseless observation is presented. In this framework, the Mori--Zwanzig formalism, developed in statistical mechanics to tackle the hard problem of construction of reduced-order dynamics for high-dimensional dynamical systems, can be considered as a natural generalization of the Koopman description of the dynamical system. We next show that, similar to the approximate Koopman learning methods, data-driven methods can be developed for the Mori--Zwanzig formalism with Mori's linear projection operator. We have developed two algorithms to extract the key operators, the Markov and the memory kernel, using time series of a reduced set of observables in a dynamical system. We have adopted the Lorenz `96 system as a test problem and solved for the above operators. These operators exhibit complex behaviors, which are unlikely to be captured by traditional modeling approaches in Mori--Zwanzig analysis. The nontrivial generalized fluctuation-dissipation relationship, which relates the memory kernel with the two-time correlation statistics of the orthogonal dynamics, was numerically verified as a validation of the solved operators. Here we present numerical evidence that the generalized Langevin equation, a key construct in the Mori--Zwanzig formalism, is more advantageous in predicting the evolution of the reduced set of observables than the conventional approximate Koopman operators.

97 MATHEMATICS AND COMPUTING↗

A New Method to Measure the Post-reionization Ionizing Background from the Joint Distribution of Ly α and Ly β Forest Transmission

The amplitude of the ionizing background that pervades the intergalactic medium (IGM) at the end of the epoch of reionization provides a valuable constraint on the emissivity of the sources that reionized the universe. While measurements of the ionizing background at lower redshifts rely on a simulation-calibrated mapping between the photoionization rate and the mean transmission of the Lyα forest, at z ≳ 6 the IGM becomes increasingly opaque and transmission arises solely in narrow spikes separated by saturated Gunn–Peterson troughs. In this regime, the traditional approach of measuring the average transmission over large ~50 Mpc/h regions is less sensitive and suboptimal. In addition, the five times smaller oscillator strength of the Lyβ transition implies that the Lyβ forest is considerably more transparent at z ≳ 6, even in the presence of contamination by foreground z ~ 5 Lyα forest absorption. We present a novel statistical approach to analyze the joint distribution of transmission spikes in the cospatial z ~ 6 Lyα and Lyβ forests. Our method relies on approximate Bayesian computation (ABC), which circumvents the necessity of computing the intractable likelihood function describing the highly correlated Lyα and Lyβ transmission. We apply ABC to mock data generated from a large-volume hydrodynamical simulation combined with a state-of-the-art model of ionizing background fluctuations in the post-reionization IGM and show that it is sensitive to higher IGM neutral hydrogen fractions than previous techniques. As a proof of concept, we apply this methodology to a real spectrum of a z = 6.54 quasar and measure the ionizing background from 5.4 ≤ z ≤ 6.4 along this sightline with ~0.2 dex statistical uncertainties.

79 ASTRONOMY AND ASTROPHYSICS↗

Structural, electronic and elastic properties of the cubic CaTiO{sub 3} under pressure: A DFT study

Using highly accurate FP-LAPW method with GGA approximation structural, electronic and elastic properties of cubic CaTiO{sub 3} have been calculated from 0-120 GPa range of pressure. It is observed that lattice constant, bond length and anisotropy factor decrease with increase in pressure. Also the brittle nature and indirect band-gap of the compound become ductile and direct band-gap respectively at 120 GPa. Moduli of elasticity, density of the material, Debye temperature and wave elastic wave velocities increase with increase in pressure. Spin dependent DOS’s plots show invariant anti-ferromagnetic nature of the compound under pressure. Our calculated results are in good agreement with available theoretical and experimental results.

36 MATERIALS SCIENCE↗

Lithium-Ion Battery Diagnostics Using Electrochemical Impedance via Machine-Learning

Diagnosing battery states such as health, state-of-charge, or temperature is crucial for ensuring the safety and reliability of electrochemical energy storage systems. While some states, such as temperature, may be measured using cheap sensors, accurate diagnosis of battery health metrics usually requires time-consuming performance measurements, making them infeasible for use in real-world operation. These health metrics can be measured during lab-testing and then estimated on-line using predictive life models or via state observer algorithms such as Kalman filters, but these predictive methods should be supplemented by actual measurement of battery health whenever possible to ensure reliability. Rapid measurement of battery health may be done by various types of fast diagnostic techniques such as electrochemical impedance spectroscopy (EIS), which can be performed in only a few minutes and require only a fraction of the energy and power needed for a full charge and discharge measurement. But there is a substantial challenge for estimating battery health using EIS data, as EIS is sensitive to cell temperature, state-of-charge, current, and resting time in addition to health. Thus, utilizing EIS data to predict battery capacity requires correcting for all these additional variables, a task that is extremely difficult to handle analytically. This talk utilizes machine-learning methods to estimate the effectiveness of battery capacity prediction from EIS data, leveraging a data set of hundreds of EIS measurements recorded at varying temperature and state-of-charge throughout a 500-day aging study of 32 commercial, large-format NMC-Graphite lithium-ion batteries. Using EIS as input to machine-learning models is complicated by the nonlinear response of impedance to battery health, temperature, and state-of-charge, as well as the collinearity between the impedance response at neighboring frequencies, which can easily lead to overfit models. To train robust models, features from EIS data need to be extracted from the data or some subset of critical frequencies selected. Many approaches for extracting and selecting features from EIS data from electrochemical analysis and machine-learning fields were identified for analysis: using the entire raw spectra; selection of one, two, or many frequencies from the entire spectra; selecting interesting points from the EIS measurement using domain knowledge; fitting EIS with an equivalent-circuit model; calculating statistics on the raw impedance values; and reducing the dimensionality of the data using unsupervised linear (principal component analysis) and non-linear (uniform manifold approximation and projection) methods. These approaches were rigorously compared using a machine-learning pipeline approach, training linear, Gaussian process, and random forest regression models and quantifying performance using cross-validation as well as a held-out test set. An artificial neural network model trained on the raw spectra was also tested. Promising pipelines were fine-tuned via Bayesian hyperparameter optimization using cross-validation loss and training with class-specific weights to counter data set imbalance. The most reliable method for utilizing impedance in this work was the selection of two optimal frequencies through an exhaustive search, resulting in about 2% mean absolute error on test data for both Gaussian process and random forest model architectures. Interrogation of a variety of models reveals critical frequencies of 100 Hz and 103 Hz for this data set, though the optimal set of frequencies is not necessarily intuitive, i.e., the best performing models are not simply those that use impedance at frequencies that have the highest correlation to the relative discharge capacity. The best performing model is an ensemble model, which is able to predict battery capacity with 1.9% mean absolute error for unseen cells using impedance recorded at a variety of temperatures and states-of-charge.

battery↗

Stochastic Optimization for Grid Resilience. FY18 Final Technical Report

The optimal restoration problem lies at the foundation of the evaluation and improvement of resilience in power systems. In this report we present a scalable decomposition algorithm for solving this problem for realistic power systems. The algorithm has been developed in three major research threads, corresponding to the chapters in the present report. Chapter 1 studies mixed-integer programming (MIP) formulations for the requirement that each electrical island that appears after a recon guration must have at least one energized generator. We provide three alternative MIP formulations for this restriction, show their equivalence, and prove that two of them are stronger in terms of their linear programming relaxation than the formulation most commonly used in the power systems literature. Since the time to solve MIPs can vary signi cantly between equivalent formulations, we also present computational experiments on IEEE test systems for the Intentional Controlled Islanding (ICI) and the Black Start Allocation (BSA) problems. We observe that a polynomially separable, exponential in size, strong formulation yields the best performance for the BSA problem and exhibits a comparable performance to a linear in size, weak formulation for the ICI problem. Chapter 2 presents a methodology to generate mixed-integer linear approximations of the AC power ow equations governing lines, transformers (including tap regulators and phase shifters), shunt and series compensators, and consumption responsive to voltage. Our approximations are capable of capturing limitations for power grids under abnormal or uncommon operating conditions where common assumptions used in power ow relaxations may not hold. Particularly, the approximation captures overvoltages under almost no load, which is a major concern when energizing lines after a blackout. The method constructs piecewise linear approximations of the non-linear power ow equations by minimizing the squared approximation error over a subset of the feasible domain. We test the method using a realistic database for the Chilean system (1548 buses, 1114 lines, 564 transformers). The resulting approximations yield root mean square errors in the order of 0.05pu and are successfully applied to solve a transmission switching instance for the Chilean system. Chapter 3 presents our algorithm for optimal restoration. The algorithm works by partitioning the problem into a master problem and a slave problem. The master problem optimizes over energization sequences of generators, buses and branches, for the entire restoration horizon, while respecting the energization requiments studied in Chapter 1. The slave problem veri es that there exist power ow solutions supporting the energization sequences proposed by the master problem, adding cuts to the master if an infeasible sequence is detected.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Scalar geons in Born-Infeld gravity

The existence of static, spherically symmetric, self-gravitating scalar field solutions in the context of Born-Infeld gravity is explored. Upon a combination of analytical approximations and numerical methods, the equations for a free scalar field (without a potential term) are solved, verifying that the solutions recover the predictions of General Relativity far from the center but finding important new effects in the central regions. We find two classes of objects depending on the ratio between the Schwarzschild radius and a length scale associated to the Born-Infeld theory: massive solutions have a wormhole structure, with their throat at r ≈ 2 M , while for the lighter configurations the topology is Euclidean. The total energy density of these solutions exhibits a solitonic profile with a maximum peaked away from the center, and located at the throat whenever a wormhole exists. The geodesic structure and curvature invariants are analyzed for the various configurations considered.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

MO-F-CAMPUS-J-04: Tissue Segmentation-Based MR Electron Density Mapping Method for MR-Only Radiation Treatment Planning of Brain

Purpose: Automatically derive electron density of tissues using MR images and generate a pseudo-CT for MR-only treatment planning of brain tumours. Methods: 20 stereotactic radiosurgery (SRS) patients’ T1-weighted MR images and CT images were retrospectively acquired. First, a semi-automated tissue segmentation algorithm was developed to differentiate tissues with similar MR intensities and large differences in electron densities. The method started with approximately 12 slices of manually contoured spatial regions containing sinuses and airways, then air, bone, brain, cerebrospinal fluid (CSF) and eyes were automatically segmented using edge detection and anatomical information including location, shape, tissue uniformity and relative intensity distribution. Next, soft tissues - muscle and fat were segmented based on their relative intensity histogram. Finally, intensities of voxels in each segmented tissue were mapped into their electron density range to generate pseudo-CT by linearly fitting their relative intensity histograms. Co-registered CT was used as a ground truth. The bone segmentations of pseudo-CT were compared with those of co-registered CT obtained by using a 300HU threshold. The average distances between voxels on external edges of the skull of pseudo-CT and CT in three axial, coronal and sagittal slices with the largest width of skull were calculated. The mean absolute electron density (in Hounsfield unit) difference of voxels in each segmented tissues was calculated. Results: The average of distances between voxels on external skull from pseudo-CT and CT were 0.6±1.1mm (mean±1SD). The mean absolute electron density differences for bone, brain, CSF, muscle and fat are 78±114 HU, and 21±8 HU, 14±29 HU, 57±37 HU, and 31±63 HU, respectively. Conclusion: The semi-automated MR electron density mapping technique was developed using T1-weighted MR images. The generated pseudo-CT is comparable to that of CT in terms of anatomical position of tissues and similarity of electron density assignment. This method can allow MR-only treatment planning.

60 APPLIED LIFE SCIENCES↗

Theoretical prediction of the band offsets at the ZnO/anatase TiO{sub 2} and GaN/ZnO heterojunctions using the self-consistent ab initio DFT/GGA-1/2 method

The band offsets of the ZnO/anatase TiO{sub 2} and GaN/ZnO heterojunctions are calculated using the density functional theory/generalized gradient approximation (DFT/GGA)-1/2 method, which takes into account the self-energy corrections and can give an approximate description to the quasiparticle characteristics of the electronic structure of semiconductors. We present the results of the ionization potential (IP)-based and interfacial offset-based band alignments. In the interfacial offset-based band alignment, to get the natural band offset, we use the surface calculations to estimate the change of reference level due to the interfacial strain. Based on the interface models and GGA-1/2 calculations, we find that the valence band maximum and conduction band minimum of ZnO, respectively, lie 0.64 eV and 0.57 eV above those of anatase TiO{sub 2}, while lie 0.84 eV and 1.09 eV below those of GaN, which agree well with the experimental data. However, a large discrepancy exists between the IP-based band offset and the calculated natural band offset, the mechanism of which is discussed. Our results clarify band alignment of the ZnO/anatase TiO{sub 2} heterojunction and show good agreement with the GW calculations for the GaN/ZnO heterojunction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

SU-F-I-16: Short Breast MRI with High-Resolution T2-Weighted and Dynamic Contrast Enhanced T1-Weighted Images

Purpose: To develop and demonstrate a short breast (sb) MRI protocol that acquires both T2-weighted and dynamic contrast-enhanced T1-weighted images in approximately ten minutes. Methods: The sb-MRI protocol consists of two novel pulse sequences. The first is a flexible fast spin-echo triple-echo Dixon (FTED) sequence for high-resolution fat-suppressed T2-weighted imaging, and the second is a 3D fast dual-echo spoiled gradient sequence (FLEX) for volumetric fat-suppressed T1-weighted imaging before and post contrast agent injection. The flexible FTED sequence replaces each single readout during every echo-spacing period of FSE with three fast-switching bipolar readouts to produce three raw images in a single acquisition. These three raw images are then post-processed using a Dixon algorithm to generate separate water-only and fat-only images. The FLEX sequence acquires two echoes using dual-echo readout after each RF excitation and the corresponding images are post-processed using a similar Dixon algorithm to yield water-only and fat-only images. The sb-MRI protocol was implemented on a 3T MRI scanner and used for patients who had undergone concurrent clinical MRI for breast cancer screening. Results: With the same scan parameters (eg, spatial coverage, field of view, spatial and temporal resolution) as the clinical protocol, the total scan-time of the sb-MRI protocol (including the localizer, bilateral T2-weighted, and dynamic contrast-enhanced T1-weighted images) was 11 minutes. In comparison, the clinical breast MRI protocol took 43 minutes. Uniform fat suppression and high image quality were consistently achieved by sb-MRI. Conclusion: We demonstrated a sb-MRI protocol comprising both T2-weighted and dynamic contrast-enhanced T1-weighted images can be performed in approximately ten minutes. The spatial and temporal resolution of the images easily satisfies the current breast MRI accreditation guidelines by the American College of Radiology. The protocol has the potential of making breast MRI more widely accessible to and more tolerable by the patients. JMA is the inventor of United States patents that are owned by the University of Texas Board of Regents and currently licensed to GE Healthcare and Siemens Gmbh.

60 APPLIED LIFE SCIENCES↗

Benchmark Data Set of Crystalline Organic Semiconductors

This work reports a Benchmark Data set of Crystalline Organic Semiconductors to test calculations of the structural and electronic properties of these materials in the solid state. The data set contains 67 crystals consisting of mostly rigid molecules with a single dominant conformer, covering the majority of known structural types. The experimental crystal structure is available for the entire data set, whereas zero-temperature unit cell volume can be reliably estimated for a subset of 28 crystals. Using this subset, we benchmark r 2 SCAN-D3 and PBE-D3 density functionals. Then, for the entire data set, we benchmark approximate density functional theory (DFT) methods, including GFN1-xTB and DFTB3(3ob-3-1), with various dispersion corrections against r 2 SCAN-D3. Our results show that r 2 SCAN-D3 geometries are accurate within a few percent, which is comparable to the statistical uncertainty of experimental data at a fixed temperature, but the unit cell volume is systematically underestimated by 2% on average. The several times faster PBE-D3 provides an unbiased estimate of the volume for all systems except for molecules with highly polar bonds, for which the volume is substantially overestimated in correlation with the underestimation of atomic charges. Considered approximate DFT methods are orders of magnitude faster and provide qualitatively correct but overcompressed crystal structures unless the dispersion corrections are fitted by unit cell volume.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The ellipticity parameterization for an NFW profile: An overlooked angular structure in strong lens modeling

Galaxy-scale gravitational lenses are often modeled with two-component mass profiles where one component represents the stellar mass and the second is a Navarro Frenk White (NFW) profile representing the dark matter. Outside of the spherical case, the NFW profile is costly to implement, and so it is approximated via two different methods; ellipticity can be introduced via the lensing potential (NFWp) or via the mass by approximating the NFW profile as a sum of analytical profiles (NFWm). While the NFWp method has been the default for lensing applications, it gives a different prescription of the azimuthal structure, which we show introduces ubiquitous gradients in ellipticity and boxiness in the mass distribution rather than having a constant elliptical shape. Because an unmodeled azimuthal structure has been shown to be able to bias lens model results, we explored the degree to which this azimuthal structure that was introduced can affect the model accuracy. We constructed input profiles using composite models using both the NFWp and NFWm methods and fit these mocks with a power-law elliptical mass distribution (PEMD) model with external shear. As a measure of the accuracy of the recovered lensing potential, we calculated the value of the Hubble parameter H 0 one would determine from the lensing fit. We found that the fits to the NFWp input return H 0 values that are systematically biased by about 3% lower than the NFWm counterparts. We explored whether such an effect is attributable to the mass sheet transformation (MST) by using an MST-independent quantity, ξ 2 . We show that, as expected, the NFWm mocks are degenerate with PEMD through an MST. For the NFWp, an additional bias was found beyond the MST due to the azimuthal structure exterior to the Einstein radius. We recommend modelers use an NFWm prescription in the future, such that the azimuthal structure can be introduced explicitly rather than implicitly.

79 ASTRONOMY AND ASTROPHYSICS↗

Planck 2018 results. V. CMB power spectra and likelihoods

We describe the legacy Planck cosmic microwave background (CMB) likelihoods derived from the 2018 data release. The overall approach is similar in spirit to the one retained for the 2013 and 2015 data release, with a hybrid method using different approximations at low ( ℓ < 30) and high ( ℓ ≥ 30) multipoles, implementing several methodological and data-analysis refinements compared to previous releases. With more realistic simulations, and better correction and modelling of systematic effects, we can now make full use of the CMB polarization observed in the High Frequency Instrument (HFI) channels. The low-multipole EE cross-spectra from the 100 GHz and 143 GHz data give a constraint on the ΛCDM reionization optical-depth parameter τ to better than 15% (in combination with the TT low- ℓ data and the high- ℓ temperature and polarization data), tightening constraints on all parameters with posterior distributions correlated with τ . We also update the weaker constraint on τ from the joint TEB likelihood using the Low Frequency Instrument (LFI) channels, which was used in 2015 as part of our baseline analysis. At higher multipoles, the CMB temperature spectrum and likelihood are very similar to previous releases. A better model of the temperature-to-polarization leakage and corrections for the effective calibrations of the polarization channels (i.e., the polarization efficiencies) allow us to make full use of polarization spectra, improving the ΛCDM constraints on the parameters θ MC , ω c , ω b , and H 0 by more than 30%, and n s by more than 20% compared to TT-only constraints. Extensive tests on the robustness of the modelling of the polarization data demonstrate good consistency, with some residual modelling uncertainties. At high multipoles, we are now limited mainly by the accuracy of the polarization efficiency modelling. Using our various tests, simulations, and comparison between different high-multipole likelihood implementations, we estimate the consistency of the results to be better than the 0.5 σ level on the ΛCDM parameters, as well as classical single-parameter extensions for the joint likelihood (to be compared to the 0.3 σ levels we achieved in 2015 for the temperature data alone on ΛCDM only). Minor curiosities already present in the previous releases remain, such as the differences between the best-fit ΛCDM parameters for the ℓ < 800 and ℓ > 800 ranges of the power spectrum, or the preference for more smoothing of the power-spectrum peaks than predicted in ΛCDM fits. These are shown to be driven by the temperature power spectrum and are not significantly modified by the inclusion of the polarization data. Overall, the legacy Planck CMB likelihoods provide a robust tool for constraining the cosmological model and represent a reference for future CMB observations.

79 ASTRONOMY AND ASTROPHYSICS↗

Surpassing 10% Efficiency Benchmark for Nonfullerene Organic Solar Cells by Scalable Coating in Air from Single Nonhalogenated Solvent

Here, the commercialization of nonfullerene organic solar cells (OSCs) relies critically on the response under typical operating conditions (for instance, temperature, humidity) and the ability of scale-up. Despite the rapid increase in power conversion efficiency (PCE) of spin-coated devices fabricated in a protective atmosphere, the device efficiencies of printed nonfullerene OSC devices by blade-coating are still lower than 6%. This slow progress significantly limits the practical printing of high-performance nonfullerene OSCs. Here, a new and stable nonfullerene combination was introduced by pairing a commercially available nonfluorinated acceptor IT-M with the polymeric donor FTAZ. Over 12%-efficiency can be achieved in spincoated FTAZ:IT-M devices using a single halogen-free solvent. More importantly, chlorinefree, in air blade-coating of FTAZ:IT-M is able to yield a PCE of nearly 11%, despite a humidity of ≈50%. X-ray scattering results reveal that large π-π coherence lengths, high degree of faceon orientation with respect to the substrate, and small domain spacings of ≈20 nm are closely correlated with such high device performance. Our material system and approach yields the highest reported performance for nonfullerene OSC devices by a coating technique approximating scalable fabrication methods and holds great promise for the development of low-cost, low-toxicity, and high-efficiency OSCs by high-throughput production.

14 SOLAR ENERGY↗

De Sitter decays to infinity

Bubbles of nothing are a class of vacuum decay processes present in some theories with compactified extra dimensions. We investigate the existence and properties of bubbles of nothing in models where the scalar pseudomoduli controlling the size of the extra dimensions are stabilized at positive vacuum energy, which is a necessary feature of any realistic model. We map the construction of bubbles of nothing to a four-dimensional Coleman-De Luccia problem and establish necessary conditions on the asymptotic behavior of the scalar potential for the existence of suitable solutions. We perform detailed analyses in the context of five-dimensional theories with metastable dS 4 x S 1 vacua, using analytic approximations and numerical methods to calculate the decay rate. We find that bubbles of nothing sometimes exist in potentials with no ordinary Coleman-De Luccia decay process, and that in the examples we study, when both processes exist, the bubble of nothing decay rate is typically faster. Our methods can be generalized to other stabilizing potentials and internal manifolds.

classical theories of gravity↗

Comparison of AC Losses of YBCO Circular Pancake Coils and Infinitely Long Stack Approximation

High-temperature superconducting (HTS) coils are key parts of many large-scale AC applications, such as transformers, superconducting magnetic energy storage, and motors. The estimation of AC losses of pancake coils is necessary for optimizing the design of HTS devices and cryogenic systems. To speed up the computation of AC losses, the numerical model of an infinitely long HTS stack is often utilized. An HTS stack is a good approximation of the circular coil only if the coil radius is sufficiently large, since AC losses will exhibit a stronger asymmetry along the radial direction for small values of coil radii. To assess the validation of an infinitely long stack approximation, the comparisons of AC losses between infinitely long stacks and circular coils with different radii are presented. The turn number varies from 10 to 80. We find that the AC losses of HTS circular coils will gradually increase to the same value as an infinitely long stack with increasing coil radii. A new parameter is proposed to quantitatively describe the correctness of infinitely long stack approximation. Finally, a method of AC loss estimation of HTS pancake coils is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Hydrogen Adsorption on Ordered and Disordered Pt-Ni Alloys

The bulk properties and chemical reactivity of disordered Pt-Ni alloys in the A1 ( fcc ) structure are investigated herein using different methods: Virtual Crystal Approximation (VCA), Korringa–Kohn–Rostoker Coherent Potential Approximation (KKR-CPA), and large explicit supercells generated using Super-Cell Random Approximates (SCRAPs). While VCA predicts lattice constants that closely follow Vegard’s law, the large supercells and KKR-CPA predict lattice constants that are consistently larger than Vegard’s law. KKR-CPA results closely agree with those from the large supercells for the disordered alloys, producing similar projected density of states and magnetic moment across the composition range. For instance, while VCA predicts the disordered alloys to be non-magnetic at a Pt concentration ( x Pt ) ≥ 0.5, KKR-CPA and SCRAPs predict the disordered alloys to remain ferromagnetic to higher Pt concentrations. As x Pt decreases, the adsorption of H becomes more exothermic on bulk-terminated (111) surfaces but less exothermic on Pt monolayer-terminated (111) surfaces due largely to strain effects. (111) surfaces cut from the large supercells predict average H adsorption energies on the disordered alloys similar to those on the ordered phases of the same compositions, while VCA predicts H adsorption to be more exothermic.

36 MATERIALS SCIENCE↗