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59 results for “Zirconium”
Dataset for: The Effect of Loading Direction on Slip and Twinning in an Irradiated Zirconium Alloy
<p><strong>This is the dataset used in the following publication: </strong></p> <p>R. Thomas, D. Lunt, M. D. Atkinson, J. Quinta da Fonseca, M. Preuss, F. Barton, J. O'Hanlon, and P. Frankel, "The Effect of Loading Direction on Slip and Twinning in an Irradiated Zirconium Alloy," in <em>Zirconium in the Nuclear Industry: 19th International Symposium</em>, ed. A. Motta and S. Yagnik (West Conshohocken, PA: ASTM International, 2021), 233-261. <a href="https://doi.org/10.1520/STP162220190027">https://doi.org/10.1520/STP162220190027</a>.</p> <p><strong>Contained in this dataset are:</strong></p> <p>A Jupyter notebook which uses the open-source DefDAP Python package (https://github.com/MechMicroMan/DefDAP) to open enclosed HRDIC, EBSD and image data for non-irradiated and 0.1 dpa proton irradiated Zircaloy-4 deformed to ~3% strain, along the rolling direction and transverse direction.</p> <p>Please use the 'develop' version of DefDAP: https://github.com/MechMicroMan/DefDAP/tree/f6b5d6ec33db9a45089fada17026432645044d2f</p> <p><strong>Publication abstract:</strong></p> <p>In this study, deformation experiments together with high-resolution digital image correlation were used to quantify the effect of proton irradiation on strain localization in Zircaloy-4 loaded along the rolling and transverse directions. Significant increases in strain heterogeneity were measured in the irradiated material compared to the nonirradiated material. This was a result of confinement of slip to channels in the irradiated material, which contain high effective shear strain values, with almost no strain in the regions between channels. The active slip systems in the material were also determined by comparing experimental slip trace angles from high-resolution digital image correlation with theoretical slip trace angles determined using grain orientation from electron backscatter diffraction. An increased amount of pyramidal and wavy basal slip, as well as tension twinning, were observed in the sample loaded along the transverse direction, compared to the sample loaded along the rolling direction, due to crystallographic texture. No significant change in slip system activity was observed as a result of 0.1 dpa proton irradiation, despite the dramatic change in slip pattern. The findings provide further insight into the role of irradiation on deformation behavior and provide quantitative data on slip system activation, for as-received and irradiated Zircaloy-4, against which to validate models.</p>
First-principles investigation of phase stability in substoichiometric zirconium carbide under high pressure
<p>This is a data set that supports a first-principles investigation into the phase stability of zirconium carbide under high pressure. High throughput density function theory data is used to train a cluster expansion. The trained model is used to sample the phase space of the substoichiometric ZrC system into high pressures. This sampling sheds insight on how pressure affects the stability and partial vacancy ordering in the ZrC system.</p>
Dispersoid Composition in Zirconium Containing Al-Zn-Mg-Cu (AA7010) Aluminium Alloy - Supporting Data
<p>Data related to measured dispersoid compositions and calculated dispersoid volume fractions:</p> <p>Dispersoid Composition in Zirconium Containing Al-Zn-Mg-Cu (AA7010) Aluminium Alloy<br> A.M. Cassell, J. D. Robson, C. P. Race, A. Eggeman, T. Hashimoto, M. Besel.</p> <p>Submitted to Acta Materialia.</p> <p>Datafile of compositions to reproduce Fig.8 in paper (.mat Matlab format)</p> <p>Datafile of predicted dispersoid volume fractions on which calculations were performed to produce Fig. 10 in paper (comment in datafile provides further details)</p>
Data for "Synthesis of zirconium(IV) and hafnium(IV) isopropoxide, sec-butoxide and tert-butoxide"
<p>Data of the figures in the publication "<strong>Synthesis of zirconium(IV) and hafnium(IV) isopropoxide, sec-butoxide and tert-butoxide</strong>".</p> <p>The <em>.pxp</em> documents contain the experimental data of the figures in the manuscript and they can be opened/edited with the software IGOR Pro 8.0 or higher.</p> <p>Table of contents:</p> <p><strong>Figure 1.</strong> The synthesis of zirconium(<span>iv</span>) and hafnium(<span>iv</span>) isopropoxide isopropanol complex. (A) General reaction scheme of both the method making use of ammonia stock solution in isopropanol, and gaseous ammonia, (B) <sup>1</sup>H NMR, and (C) <sup>13</sup>C NMR of zirconium(<span>iv</span>) and hafnium(<span>iv</span>) isopropoxide isopropanol complex in C<sub>6</sub>D<sub>6</sub>.</p> <p><strong>Figure 2.</strong> Exchange reaction of zirconium isopropoxide isopropanol complex with the more Lewis base TOPO. (A) General reaction scheme, (B) <sup>1</sup>H NMR of the as-synthesized zirconium(<span>iv</span>) isopropoxide isopropanol complex where the ratio between the three resonances (6.5, 4.5 and 1.5 ppm) equals to 1 : 5 : 30 (= 4 isopropoxides and 1 isopropanol), (C) to which an excess of TOPO is added where the ratio between the three resonances (4.5, 4.0 and 3.0 ppm) equals to 4 : 1 : 1 (confirms the correct stoichiometry of 4 isopropoxides and 1 isopropanol), and (D) <sup>31</sup>P NMR of the mixture in C<sub>6</sub>D<sub>6</sub>.</p> <p><strong>Figure 3.</strong> The synthesis of zirconium(<span>iv</span>) and hafnium(<span>iv</span>) diethylamido complex. (A) General reaction scheme, (B) <sup>1</sup>H NMR, and (C) <sup>13</sup>C NMR of zirconium(<span>iv</span>) and hafnium(<span>iv</span>) diethylamido complex in C<sub>6</sub>D<sub>6</sub>.</p> <p><strong>Figure 4.</strong> The synthesis of zirconium(<span>iv</span>) and hafnium(<span>iv</span>) <em>tert</em>-butoxide complex. (A) General reaction scheme, (B) <sup>1</sup>H NMR, and (C) <sup>13</sup>C NMR of zirconium(<span>iv</span>) and hafnium(<span>iv</span>) <em>tert</em>-butoxide complex in C<sub>6</sub>D<sub>6</sub>.</p> <p><strong>Figure 5.</strong> The synthesis of zirconium(<span>iv</span>) <em>sec</em>-butoxide. (A) General reaction scheme, (B) <sup>1</sup>H NMR, and (C) <sup>13</sup>C NMR of zirconium(<span>iv</span>) <em>sec</em>-butoxide in C<sub>6</sub>D<sub>6</sub>.</p> <p><strong>Figure 6.</strong> Interaction of zirconium <em>sec</em>-butoxide with TOPO. (A) <sup>1</sup>H NMR of the as-synthesized zirconium(<span>iv</span>) <em>sec</em>-butoxide to which TOPO is added, and (B) <sup>31</sup>P NMR of the mixture in C<sub>6</sub>D<sub>6</sub>.</p> <p><strong>Figure S1.</strong> Schematic diagram of the reversible glass frit and pictures of the air- and moisture-free Schlenk filtration.</p> <p><strong>Figure S2.</strong> Powder XRD of (left) the synthesized Zr(OiPr)4.iPrOH and the calculated powder diffraction pattern from the CSD reference JETWOU, and (right) the synthesized Hf(OiPr)4.iPrOH and the calculated powder diffraction pattern from the CSD reference NAYDAS.</p>
The central role of oxo clusters in zirconium-based esterification catalysis
<p>Data of the figures in the publication "<strong>The central role of oxo clusters in zirconium-based esterification catalysis</strong>".<br>DOI: <a href="https://doi.org/10.1002/smsc.202400369">https://doi.org/10.1002/smsc.202400369</a></p> <p>The <em>.pxp</em> documents contain the experimental data of the figures in the manuscript and SI and they can be opened/edited with the software IGOR Pro 6.3 or higher.</p> <p> </p> <p><strong>Figure 1:</strong> Structural representation of catalysts used in this article. A) Nanocrystal (ZrO2 ), B) Metal-organic framework (UiO-66), (C) Zr6 oxo cluster (Zr6-acetate) and D) Zr12 oxo cluster (Zr12-acetate)</p> <p><strong>Figure 2:</strong> Catalytic esterification of oleic acid with ethanol in ortho-dichlorobenzene (o-DCB). The catalyst is either Zr12-oleate, ZrO2 nanocrystals or the MOF UiO-66. The reactions were performed in triplicate.</p> <p><strong>Figure 3:</strong> Catalytic esterification, comparing Zr12 oxo clusters and UiO-66, for different carboxylic acid substrates. The conditions are identical to Figure 1: 120 °C, 12 mol% zirconium, 0.2 M carboxylic acid, molecular sieves, and four equivalents of ethanol.</p> <p><strong>Figure 4:</strong> Catalytic esterification of oleic acid with hexanol. The reaction is either done in mesitylene (using four equivalents hexanol), without mesitylene (using four equivalents hexanol), or without mesitylene and a reduced 1.2 equivalents of hexanol. In the latter case, we recovered the catalyst and used this for a second catalytic reaction. The dotted line corresponds to the maximum yield that can be obtained when excluding the oleate ligands on the catalyst surface.</p> <p><strong>Figure 5: </strong>PDF refinement for A) Zr12-oleate cluster before catalysis, and after the first and second round of catalysis, B) and for catalyst recovered after 30 min with and without molecular sieves using Zr(OR)4 as the catalyst. The values in square brackets correspond to the ratio of monomer to dimer-cluster in the fit. The refinement is performed using both Zr6- and Zr12-propionate structures obtained from the single crystal structure (CCDC 604529).</p> <p><strong>Figure S1 - S24:</strong> Figures from Supporting Information.</p>
Solid-state $^{13}$C-NMR spectroscopic determination of sidechain mobilities in zirconium-based metal-organic frameworks
<p>This Dataset contains the raw data contained in the figures of our journal article in <i>Magnetic Resonance</i>: <a href="https://doi.org/10.5194/mr-2023-13">https://doi.org/10.5194/mr-2023-13</a>.</p>
Dataset: A phase field model combined with genetic algorithm for polycrystalline hafnium zirconium oxide ferroelectrics
<p>The folder includes generated data MATLAB scripts to read/plot the polarization-electric field (PE) hysteresis curves. The dataset contains phase field generated polycrystalline grain structure, simulated domain structures during polarization reversal, and symmetric PE curves (measured and simulated).</p> <p><strong>Polycrystalline grain structures</strong>: The output files are in the *.txt format, readable by MTEX to generate orientation maps.<br> Column(1) Column(2) Column(3) Column(4) Column(5)<br> X Y φ(rad) θ(rad) 𝜓(rad)<br> ... ... ... ... ...<br> ... ... ... ... ...<br> ... ... ... ... ...</p> <p><strong>Domain structures</strong>: The output files are in the *.csv format, which can be visualized by programs like ParaView.<br> Column(1) Column(2) Column(3) Column(4)<br> X Y Z P<br> ... ... ... ...<br> ... ... ... ...<br> ... ... ... ...</p> <p><br> <strong>PE curves</strong>: The output files are in the *.txt format, readable by MATLAB.<br> Column(1) Column(2)<br> E(MV/cm) P(μC/cm²)<br> ... ...<br> ... ...<br> ... ...</p> <p><strong>List of datasets:-</strong><br> Fig. 1: pecurves/calib_func1.txt (Calibrated p(e)), pecurves/measpe_hf50.txt (Measured PE curve), pecurves/simpe_calib.txt (Simulated PE curve).<br> Fig. 2(a): polcr_struc/xy_col.txt (XY top view), polcr_struc/yz_col.txt (YZ side view), polcr_struc/xz_col.txt (ZX side view)<br> Fig. 2(b): pecurves/simpe_gaopt.txt (Simulated PE curve), pecurves/measpe_hf50.txt (Measured PE curve).<br> Fig. 3: pecurves/calib_func.txt (Calibrated p(e)), pecurves/gaopt_func.txt (GA optimized p(e)).<br> Fig. 5: pecurves/simpe_gaopt.txt (Case 1), pecurves/simpe_elast.txt (Case 2).<br> Fig. 4(e): dom_struc/dom_profile1.csv, (f) dom_struc/dom_profile2.csv, (g) dom_struc/dom_profile3.csv, (h) dom_struc/dom_profile4.csv, (m) dom_struc/dom_profile5.csv, (n) dom_struc/dom_profile6.csv, (o) dom_struc/dom_profile7.csv, (p) dom_struc/dom_profile8.csv<br> Fig. 6: pecurves/simpe_gaopt.txt (GA fit coefficients), pecurves/simpe_ldc1.txt (Set 1), pecurves/simpe_ldc2.txt (Set 2).<br> Fig. 7(a): pecurves/simpe_gaopt.txt (𝝂₀ = 1.0), pecurves/simpe_fr80.txt (𝝂₀ = 0.8), pecurves/simpe_fr50.txt (𝝂₀ = 0.5).<br> Fig. 7(b): pecurves/measpe_hf50.txt (Hf₀.₅Zr₀.₅O₂), pecurves/measpe_hf75.txt (Hf₀.₇₅Zr₀.₂₅O₂).<br> Fig. 8: pecurves/simpe_fr38.txt (Simulated PE curve), pecurves/measpe_hf75.txt (Measured PE curve).<br> Fig. 9: pecurves/simpe_gaopt.txt (Random non-textured), pecurves/simpe_tex001.txt ([001] fiber textured), pecurves/simpe_tex111.txt ([111] fiber textured).<br> Fig. 10(a): polcr_struc/xy_equ.txt (XY top view), polcr_struc/yz_equ.txt (YZ side view), polcr_struc/xz_equ.txt (ZX side view)<br> Fig. 10(b): pecurves/simpe_colmor.txt (Columnar grain microstructure), pecurves/simpe_equmor.txt (Equiaxed grain microstructure).</p> <p><strong>List of MATLAB scripts:</strong><br> Fig 1: matlab_scripts/fig1.m<br> Fig 2(b): matlab_scripts/fig2b.m<br> Fig 3: matlab_scripts/fig3.m<br> Fig 5: matlab_scripts/fig5.m<br> Fig 6: matlab_scripts/fig6.m<br> Fig 7(a): matlab_scripts/fig7a.m<br> Fig 7(b): matlab_scripts/fig7b.m<br> Fig 8: matlab_scripts/fig8.m<br> Fig 9: matlab_scripts/fig9.m<br> Fig 10(b): matlab_scripts/fig10b.m<br> </p>
Raw Data to manuscript on "Oxidation of a Zirconium Nitride Multilayer Covered Knee Implant after Two Years in Clinical Use"
<p>This dataset contains the raw data for the manuscript "Oxidation of a Zirconium Nitride Multilayer Covered Knee Implant after Two Years in Clinical Use", especially TEM, APT and SIMS data</p>
Data for "An amorphous phase precedes crystallization: unraveling the colloidal synthesis of zirconium oxide nanocrystals."
<p>Data underlying the figures in the publication "An amorphous phase precedes crystallization: unraveling the colloidal synthesis of zirconium oxide nanocrystals" published in ACS Nano: <a href="https://doi.org/10.1021/acsnano.3c02149">https://doi.org/10.1021/acsnano.3c02149</a></p> <p>The <em>.pxp</em> documents contain the experimental data of the figures in the manuscript and they can be opened/edited with the software IGOR Pro 8.0 or higher. For Figure 2a-d there are .txt files available.</p>
Dataset for: The role of hydrides and precipitates on the strain localisation behaviour in a zirconium alloy
<p><strong>This is the dataset used in the following publication: </strong></p> <p> </p> <p>R. Thomas, D. Lunt, M.D. Atkinson, J. Quinta da Fonseca, M. Preuss, P. Honniball, P. Frankel, The role of hydrides and precipitates on the strain localisation behaviour in a zirconium alloy, Acta Materialia, 2023, 119327, ISSN 1359-6454, https://doi.org/10.1016/j.actamat.2023.119327.</p> <p><strong>Contained in this dataset are:</strong></p> <p>A Jupyter notebook which uses the open-source DefDAP Python package (https://github.com/MechMicroMan/DefDAP) to open enclosed HRDIC, EBSD and image data for hydrides Zircaloy-4 deformed to ~3% strain, along the rolling direction.</p> <p>Please use the 'master' version of DefDAP: <a href="https://github.com/MechMicroMan/DefDAP/tree/51074e158b0131c69358ddf7eee319e41cf582ca">https://github.com/MechMicroMan/DefDAP/tree/51074e158b0131c69358ddf7eee319e41cf582ca</a></p> <p><strong>Publication abstract:</strong></p> <p>In service, zirconium alloys undergo aqueous corrosion and hydrogen is absorbed, which can lead to the formation of hydrides. Hydrides, as well as the precipitates in zirconium alloys, affect the mechanical performance, though their contribution to plasticity is not yet understood. This study uses a combination of high-resolution digital image correlation and electron backscatter diffraction to quantify the strain partitioning between the different phases. Following uniaxial tensile deformation, it was found that the average strain within the δ-ZrH and Zr(Fe,Cr)2 was lower than in the α-Zr. Shear bands in the α-Zr matrix were observed to interact with small and medium sized hydride in multiple ways, such as terminating at the interface, cracking and shear around the interface or causing plastic slip in the hydride. Large hydrides showed a particularly detrimental effect on deformation behaviour, with large strain localisations and cracking observed at interfaces, which are typically precursors to failure. In contrast, the Zr(Fe,Cr)2precipitates remained undeformed and forced the expected metal-matrix lattice rotation. The importance of these observations in context of fuel cladding integrity is discussed.</p>
Effect of Sodium Zirconium Cyclosilicate on Arrythmia-related Cardiovascular Outcomes in Participants on Chronic Hemodialysis With Recurrent Hyperkalemia (DIALIZE-Outcomes)
ClinicalTrials.gov study NCT04847232. IPD Sharing: YES. Countries: 26. Publications: 2.
Safety & Efficacy of Zirconium Silicate Dosed for 28 Days in Hyperkalemia.
ClinicalTrials.gov study NCT02088073. IPD Sharing: Not stated. Countries: 3. Publications: 3.
Reduce Incidence of Pre-Dialysis Hyperkalaemia With Sodium Zirconium Cyclosilicate in Chinese Subjects
ClinicalTrials.gov study NCT04217590. IPD Sharing: YES. Countries: 1. Publications: 2.
Open-label Safety of Sodium Zirconium Cyclosilicate for up to 12 Months in Japanese Subjects With Hyperkalemia
ClinicalTrials.gov study NCT03172702. IPD Sharing: Not stated. Countries: 1. Publications: 1.
A Study to Test Whether ZS (Sodium Zirconium Cyclosilicate) Can Reduce the Incidence of Increased Blood Potassium Levels Among Dialized Patients.
ClinicalTrials.gov study NCT03303521. IPD Sharing: Not stated. Countries: 4. Publications: 2.
Evaluation Of Marginal Bone Height Changes And Biting Force In Screw Retained Implant Prostheses Using Reinforced Resin Vs Monolithic Zirconium
ClinicalTrials.gov study NCT07007572. IPD Sharing: UNDECIDED. Countries: 1. Publications: 1.
Potassium Reduction Initiative to Optimize RAAS Inhibition Therapy With Sodium Zirconium Cyclosilicate in Heart Failure
ClinicalTrials.gov study NCT03532009. IPD Sharing: YES. Countries: 9. Publications: 1.
Safety & Efficacy of Zirconium Silicate in Chronic Kidney Disease or Moderate Kidney Dysfunction With Mild Hyperkalemia
ClinicalTrials.gov study NCT01493024. IPD Sharing: Not stated. Countries: 1. Publications: 1.
Open-label Safety and Efficacy of Sodium Zirconium Cyclosilicate for up to 12 Months
ClinicalTrials.gov study NCT02163499. IPD Sharing: NO. Countries: 7. Publications: 1.
A Study to Evaluate a Potassium Normalization Treatment Regimen Including Sodium Zirconium Cyclosilicate (ZS) Among Patients With S-K ≥5.8
ClinicalTrials.gov study NCT03337477. IPD Sharing: Not stated. Countries: 4. Publications: 1.
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