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Cai, Z.

Publications and source records attributed to Cai, Z..

Extending the Takagi-Taupin equations for x-ray nanobeam Bragg coherent diffraction

We present an approach for simulating x-ray nanobeam Bragg coherent diffraction patterns based on the Takagi-Taupin equations. Compared to conventional methods, the current approach can be universally applied to any weakly strained system including semi-infinite crystals that diffract dynamically. It addresses issues such as the curved wave front and redivergence of the focused incident beam. In conclusion, we show excellent agreement with experimental data for a strained La 0.7 ⁢Sr 0.3⁢ MnO 3 thin film on a SrTiO 3 substrate and a path to extracting physical information using automatic differentiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Validation of the Scientific Program for the Dark Energy Spectroscopic Instrument

The Dark Energy Spectroscopic Instrument (DESI) was designed to conduct a survey covering 14,000 deg$^{2}$ over 5 yr to constrain the cosmic expansion history through precise measurements of baryon acoustic oscillations (BAO). The scientific program for DESI was evaluated during a 5 month survey validation (SV) campaign before beginning full operations. This program produced deep spectra of tens of thousands of objects from each of the stellar Milky Way Survey (MWS), Bright Galaxy Survey (BGS), luminous red galaxy (LRG), emission line galaxy (ELG), and quasar target classes. These SV spectra were used to optimize redshift distributions, characterize exposure times, determine calibration procedures, and assess observational overheads for the 5 yr program. In this paper, we present the final target selection algorithms, redshift distributions, and projected cosmology constraints resulting from those studies. We also present a One-Percent Survey conducted at the conclusion of SV covering 140 deg$^{2}$ using the final target selection algorithms with exposures of a depth typical of the main survey. The SV indicates that DESI will be able to complete the full 14,000 deg$^{2}$ program with spectroscopically confirmed targets from the MWS, BGS, LRG, ELG, and quasar programs with total sample sizes of 7.2, 13.8, 7.46, 15.7, and 2.87 million, respectively. These samples will allow exploration of the Milky Way halo, clustering on all scales, and BAO measurements with a statistical precision of 0.28% over the redshift interval z < 1.1, 0.39% over the redshift interval 1.1 < z < 1.9, and 0.46% over the redshift interval 1.9 < z < 3.5.

79 ASTRONOMY AND ASTROPHYSICS↗

The Lyman-α forest catalogue from the Dark Energy Spectroscopic Instrument Early Data Release

We present and validate the catalogue of Lyman-α forest fluctuations for 3D analyses using the Early Data Release (EDR) from the Dark Energy Spectroscopic Instrument (DESI) survey. We used 88 511 quasars collected from DESI Survey Validation (SV) data and the first two months of the main survey (M2). We present several improvements to the method used to extract the Lyman-α absorption fluctuations performed in previous analyses from the Sloan Digital Sky Survey (SDSS). In particular, we modify the weighting scheme and show that it can improve the precision of the correlation function measurement by more than 20 percent. This catalogue can be downloaded from https://data.desi.lbl.gov/public/edr/vac/edr/lya/fuji/v0.3, and it will be used in the near future for the first DESI measurements of the 3D correlations in the Lyman-α forest.

79 ASTRONOMY AND ASTROPHYSICS↗

The DESI Survey Validation: Results from Visual Inspection of the Quasar Survey Spectra

Abstract A key component of the Dark Energy Spectroscopic Instrument (DESI) survey validation (SV) is a detailed visual inspection (VI) of the optical spectroscopic data to quantify key survey metrics. In this paper we present results from VI of the quasar survey using deep coadded SV spectra. We show that the majority (≈70%) of the main-survey targets are spectroscopically confirmed as quasars, with ≈16% galaxies, ≈6% stars, and ≈8% low-quality spectra lacking reliable features. A nonnegligible fraction of the quasars are misidentified by the standard spectroscopic pipeline, but we show that the majority can be recovered using post-pipeline “afterburner” quasar-identification approaches. We combine these “afterburners” with our standard pipeline to create a modified pipeline to increase the overall quasar yield. At the depth of the main DESI survey, both pipelines achieve a good-redshift purity (reliable redshifts measured within 3000 km s −1 ) of ≈99%; however, the modified pipeline recovers ≈94% of the visually inspected quasars, as compared to ≈86% from the standard pipeline. We demonstrate that both pipelines achieve a median redshift precision and accuracy of ≈100 km s −1 and ≈70 km s −1 , respectively. We constructed composite spectra to investigate why some quasars are missed by the standard pipeline and find that they are more host-galaxy dominated (i.e., distant analogs of “Seyfert galaxies”) and/or more dust reddened than the standard-pipeline quasars. We also show example spectra to demonstrate the overall diversity of the DESI quasar sample and provide strong-lensing candidates where two targets contribute to a single spectrum.

79 ASTRONOMY AND ASTROPHYSICS↗

Investigation of breakaway corrosion observed during oxide growth in pure and low alloying element content Zr exposed in water at 360°C

The addition of small concentrations of alloying elements to pure zirconium can prevent nuclear fuel cladding material from undergoing unstable oxide growth in aqueous environments at light water reactor operating temperatures. The role of alloying elements in stabilizing the oxide growth is examined in this paper, to better understand the oxide growth stabilization mechanism. To this end, a set of initial, short-duration corrosion experiments were performed, followed by oxide layer characterization. Specifically, ten model Zr alloys were selected to test the effect of small alloying additions on the alloy corrosion rate and corrosion breakaway. Additionally, these alloys were corrosion tested in pure water in an autoclave at 360°C for up to 70 days. The alloys included crystal bar Zr, sponge Zr, and model alloys with small concentrations of Sn, Fe, and Cr. After testing, the alloys were characterized using scanning electron microscopy (SEM) and synchrotron µ-X-ray fluorescence (µXRF) to study how the structure of the oxide and alloying element distribution related to unstable oxide growth. Initial results in the 360°C water environment showed breakaway oxidation may be caused by unstable oxide growth due to heterogeneous distribution of the alloying elements. Heterogeneous distribution of alloying elements was correlated to the occurrence of unstable oxide growth (either nodule-like, grain boundary penetration, or differential grain-to-grain growth). It is possible that this heterogeneity, made possible by low alloying element content, can cause breakaway corrosion, but further study is warranted.

36 MATERIALS SCIENCE↗

Carbonated apatite lattice parameter variation across incremental growth lines in teeth

Here, results of microbeam mapping (x-ray excited x-ray fluorescence and transmission x-ray diffraction) of Beluga whale cementum and of beaver dentin reveal growth bands are defined by variation in mineral content (carbonated hydroxyapatite, cAp), by variation in Zn content and by variation in cAp lattice parameter a. For both tissues, diffraction and fluorescence data show that Zn signal and a are anti-correlated, that is high Zn signal is co-located with low a, and vice versa. In cementum and bone, treatment with acid removes Ca, Zn and cAp. The data are strong evidence that Zn is incorporated into the cAp lattice in these tissues and that the amount of Zn incorporated varies across two very different types of growth bands, annual bands in Beluga cementum and daily incremental bands in beaver dentin. To the best of the authors’ knowledge, this is the first observation of spatial variation of lattice parameter within growth bands.

36 MATERIALS SCIENCE↗

X-Ray Diffraction and Imaging Study of Imperfections of Crystallized Lysozyme with Coherent X-Rays

Phase-sensitive x-ray diffraction imaging and high angular-resolution diffraction combined with phase contrast radiographic imaging are employed to characterize defects and perfection of a uniformly grown tetragonal lysozyme crystal in symmetric Laue case. The fill width at half-maximum (FWHM) of a 4 4 0 rocking curve measured from the original crystal is approximately 16.7 arcseconds, and defects, which include point defects, line defects, and microscopic domains, have been clearly observed in the diffraction images of the crystal. The observed line defects carry distinct dislocation features running approximately along the <110> growth front, and they have been found to originate mostly at a central growth area and occasionally at outer growth regions. Individual point defects trapped at a crystal nucleus are resolved in the images of high sensitivity to defects. Slow dehydration has led to the broadening of the 4 4 0 rocking curve by a factor of approximately 2.4. A significant change of the defect structure and configuration with drying has been revealed, which suggests the dehydration induced migration and evolution of dislocations and lattice rearrangements to reduce overall strain energy. The sufficient details of the observed defects shed light upon perfection, nucleation and growth, and properties of protein crystals.

Hu, Zheng-Wei↗

Phase Sensitive X-Ray Diffraction Imaging of Defects in Biological Macromolecular Crystals

Characterization of defects and/or disorder in biological macromolecular crystals presents much greater challenges than in conventional small-molecule crystals. The lack of sufficient contrast of defects is often a limiting factor in x-ray diffraction topography of protein crystals. This has seriously hampered efforts to understand mechanisms and origins of formation of imperfections, and the role of defects as essential entities in the bulk of macromolecular crystals. In this report, we employ a phase sensitive x-ray diffraction imaging approach for augmenting the contrast of defects in protein crystals.

Hu, Z. W.↗

Phase sensitive x-ray diffraction imaging of defects in biological macromolecular crystals

Conventional x-ray diffraction topography is currently used to map defects in the bulk of protein crystals, but the lack of sufficient contrast is frequently a limiting factor. We experimentally demonstrate that this barrier can be circumvented using a method that combines phase sensitive and diffraction imaging principles. Details of defects revealed in tetragonal lysozyme and cubic ferritin crystals are presented and discussed. The approach enabling the detection of the phase changes of diffracted x rays should prove to be useful in the study of defect structures in a broad range of biological macromolecular crystals.

Muramidase/chemistry↗

First-Order System Least-Squares for the Navier-Stokes Equations

This paper develops a least-squares approach to the solution of the incompressible Navier-Stokes equations in primitive variables. As with our earlier work on Stokes equations, we recast the Navier-Stokes equations as a first-order system by introducing a velocity flux variable and associated curl and trace equations. We show that the resulting system is well-posed, and that an associated least-squares principle yields optimal discretization error estimates in the H(sup 1) norm in each variable (including the velocity flux) and optimal multigrid convergence estimates for the resulting algebraic system.

Bochev, P.↗

First-Order System Least Squares for the Stokes Equations, with Application to Linear Elasticity

Following our earlier work on general second-order scalar equations, here we develop a least-squares functional for the two- and three-dimensional Stokes equations, generalized slightly by allowing a pressure term in the continuity equation. By introducing a velocity flux variable and associated curl and trace equations, we are able to establish ellipticity in an H(exp 1) product norm appropriately weighted by the Reynolds number. This immediately yields optimal discretization error estimates for finite element spaces in this norm and optimal algebraic convergence estimates for multiplicative and additive multigrid methods applied to the resulting discrete systems. Both estimates are uniform in the Reynolds number. Moreover, our pressure-perturbed form of the generalized Stokes equations allows us to develop an analogous result for the Dirichlet problem for linear elasticity with estimates that are uniform in the Lame constants.

Cai, Z.↗