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At least 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Cation distribution in CuFe{sub 2}O{sub 4} nanoparticles: Effects of Ni doping on magnetic properties

The Cu{sub 1−x}Ni{sub x}Fe{sub 2}O{sub 4} nanoparticles (with x = 0, 0.3, 0.5, 0.7, and 1) were synthesized by using spray co-precipitation method at annealing temperature T{sub a} = 900 °C in air for 5 h. The crystal structure, microstructure, oxidation state, and magnetic properties of the samples were characterized by using X-ray diffraction, synchrotron X-ray diffraction, scanning electron microscopy, X-ray absorption spectroscopy, and vibrating sample magnetometer. It was shown that all the samples have cubic structure. Lattice constant and grain size decrease, while the Curie temperature T{sub C} increases with increasing of Ni{sup 2+} content. A small amount of Fe{sup 2+} was found in all the samples. Cation distribution was determined by using a combination of magnetization measurements, extended X-ray absorption fine structure analysis, and Rietveld refinement from synchrotron X-ray diffraction data. It was indicated that Ni{sup 2+} ions occupy in octahedral site only, while Cu{sup 2+} ions distribute in both tetrahedral and octahedral sites. The variation of magnetic parameters is discussed based on Ni{sup 2+} concentration, grain size, the cation distribution, surface effect, and the presence of Fe{sup 2+} ion in the samples.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni 62 Nb 38 alloy

The state-of-the-art experimental and atomistic simulation techniques were utilized to study the structure of the liquid and amorphous Ni 62 Nb 38 alloy. First, the ab initio molecular dynamics (AIMD) simulation was performed at rather high temperature where the time limitations of the AIMD do not prevent to reach the equilibrium liquid structure. A semi-empirical potential of the Finnis-Sinclair (FS) type was developed to almost exactly reproduce the AIMD partial pair correlation functions (PPCFs) in a classical molecular dynamics simulation. This simulation also showed that the FS potential well reproduces the bond angle distributions. The FS potential was then employed to elongate the AIMD PPCFs and determine the total structure factor (TSF) which was found to be in excellent agreement with X-ray TSF obtained within the present study demonstrating the reliability of the AIMD for the simulation of the structure of the liquid Ni–Nb alloys as well as the reliability of the developed FS potential. The glass structure obtained with the developed potential was also found to be in excellent agreement with the X-ray data. We report the analysis of the structure revealed that a network of the icosahedra clusters centered on Ni atoms is forming during cooling the liquid alloy down to T g and the Nb Z14, Z15, and Z16 clusters are attached to this network. This network is the main feature of the Ni 62 Nb 38 alloy and further investigations of the properties of this alloy should be based on study of the behavior of this network.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Chemical synthesis of L1 0 Fe-Pt-Ni alloy nanoparticles

This work focuses on the study of the magnetic and structural properties of chemically synthesized FePt1-xNix nanoparticles, with Ni content x in the range 0.2-0.4. We report the effect of Ni substitution on the L1 0 structure, on both the as-synthesized and annealed nanoparticles. A decrease in nanoparticle size as well as in chemical order is observed with an increase in Ni content, for both the as-made and annealed nanoparticles. The results also show that the post annealing procedure at 700oC significantly enhanced the L1 0 ordering of the nanoparticles. Substitution of nickel leads to a decrease in coercivity from 14.9 kOe in FePt to 0.8 kOe for FePt 0.6 Ni 0.4 alloy, while the magnetization at 3 T is increased from 48 emu/g to 88 emu/g.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Cooling rate dependence of structural order in Ni 62 Nb 38 metallic glass

In this article, molecular dynamics (MD) simulations are performed to study the structure of Ni 62 Nb 38 bulk metallic glass at the atomistic level. Structural analysis based on the cluster alignment method is carried out and a new Ni-centered distorted-icosahedra (DISICO) motif is excavated. We show that the short-range order and medium-range order in the glass are enhanced with lower cooling rate. Almost 50% of the clusters around the Ni atoms in the well-annealed Ni 62 Nb 38 glass sample from our MD simulations can be classified as DISICO. It is revealed that the structural distortion with respect to the perfect icosahedra is driven by chemical ordering in the distorted region of the DISICO motif. The relationship between the structure, energy, and dynamics in this glass-forming alloy during the cooling and annealing processes is also established.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Deformation of binary and boron-doped Ni 3 Al alloys at high pressures studied with synchrotron x-ray diffraction

In situ x-ray synchrotron diffraction experiments were carried out on nickel-based high-strength superalloys under pressure to understand their deformation mechanism using a diamond anvil cell (DAC). Radial x-ray diffraction determines the room-temperature equations of state and yield strengths of binary Ni 3 Al alloy and 500 ppm boron-doped Ni 3 Al to pressures of 20 and 46 GPa, respectively. Crystallographic preferred orientations observed in these superalloys due to anisotropic stress field in DAC indicate the onset of plastic deformation. Inverse pole figure analysis reveals that the underlying deformation mechanisms change from an octahedral slip to a simultaneous activation of octahedral and cube slips upon doping with boron. The yield-strength values were found to increase with pressure and are comparable to those determined from axial diffraction experiments. The results indicate that the yield strength of Ni 3 Al:B is about 0.5 GPa higher (at pressures below 20 GPa) due to grain boundary strengthening by boron. It is shown that due to high elastic anisotropy of Ni 3 Al alloy, the yield-strength estimations from diffraction experiments strongly depend on the micromechanical model used to convert the measured elastic strains into stresses.

42 ENGINEERING↗
DOE OSTI2023

Charge state transition levels of Ni in $β$-Ga 2 O 3 crystals from experiment and theory: An attractive candidate for compensation doping

Nickel-doped β-Ga 2 O 3 crystals were investigated by optical absorption and photoconductivity, revealing Ni-related deep levels. Here, the photoconductivity spectra were fitted using the phenomenological Kopylov and Pikhtin model to identify the energy of the zero-phonon transition (thermal ionization), Franck–Condon shift, and effective phonon energy. The resulting values are compared with the predicted ones by first-principle calculations based on the density functional theory (DFT). An acceptor level (0/-) of 1.9 eV and a donor level (+/0) of 1.1 eV above the valence band minimum are consistently determined for Ni Ga , which preferentially incorporates on the octahedrally coordinated Ga site. Temperature-dependent resistivity measurements yield a thermal activation energy of ~2.0 eV that agrees well with the determined Ni acceptor level. Conclusively, Ni is an eminently suitable candidate for compensation doping for producing semi-insulating β-Ga 2 O 3 substrates due to the position of the acceptor level (below and close to the mid-bandgap).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Continuum shock mixture models for Ni+Al multilayers: Inert mesoscale simulations

Mesoscale modeling of shock waves in Ni+Al multilayers poses significant challenges that are due, in part, to shock-induced chemical reactions. Current modeling approaches utilize reactive molecular dynamics (MD), but they are limited to resolving domains of only a few hundred nanometers. In contrast, actual multilayer superlattices can be tens of micrometers thick, and they exhibit non-ideal (i.e., wavy) interfaces. The second part of our research builds upon previous work developing physically based, thermodynamically complete equations of state for various Ni and Al intermetallic compositions. Here, we introduce a novel workflow for high-fidelity mesoscale simulations of Ni+Al multilayers using a continuum hydrocode. By increasing the simulation domain size beyond MD limitations (e.g., 2 × 6 μm 2 ) and incorporating explicit interfacial roughness, we investigate the shock response of Ni+Al multilayers at previously unexplored scales. Our experimental design encompasses nine multilayer geometries with varying roughness amplitudes and tilt angles (θ = 15°, 30°, and 45°), alongside 19 flyer impact velocities ranging from 0.3 to 3.0 km/s, resulting in a total of 171 high-fidelity simulations. The bulk shock state from inert 2D mesoscale simulations aligns with the law of mixtures, while temperature and pressure fluctuations strongly correlate with multilayer geometry types. A new metric dubbed the “hot spot probability integral” shows a greater dependence on a tilt angle than interfacial roughness.

Kittell, David E. [Sandia National Laboratories (S↗
DOE OSTI2026

Measurements of the inert Hugoniot and observation of mechanical ignition in Ni(V) + Al reactive multilayers via x-ray diffraction

This study investigates the inert Hugoniot response, mechanical ignition, and reaction dynamics of Ni(V)+Al multilayers during longitudinal, laser-driven shock compression experiments. Ni(V)+Al multilayers, known for their self-propagating exothermic reactions, were subjected to longitudinal stresses exceeding 50 GPa using the laser shock facility within the Dynamic Compression Sector (DCS) at the Advanced Photon Source (APS). In situ x-ray diffraction (XRD) revealed that Ni(V) and Al were not in equilibrium during compression, with stress discrepancies attributed to twinning, grain structure effects, and/or dislocation density. However, the measured inert Hugoniot closely matched prior experimental and computational studies, confirming the utility of XRD for measuring the equation of state of thin, complex materials. Additionally, reaction was observed at significantly higher stresses than reported previously using laser-launched flyers. This discrepancy suggests a strong influence of externally imposed shear stress on reaction thresholds, which likely arose from deviations in flyer planarity during past experiments. Full reaction of the multilayer occurred within 40 ns after shock-wave passage, evidenced by complete melting of the constituents. Eulerian hydrocode simulations replicated experimental conditions, providing insights into equilibrium dynamics and experimental artifacts. The results highlight how even small shear forces facilitate ignition in Ni(V)+Al multilayers at lower stresses.

Crystallography↗
DOE OSTI2022

Continuous-Energy ENDF/B-VIII.0 Cross Section and SCALE 6.2.4 Performance for Nuclear Criticality Safety Applications: 1 H, C, 58,60 Ni, 182,183,184,186 W, 235,238 U, 239 Pu

As part of the nuclear data evaluation and validation cycle, the ENDF/B-VIII.0 cross-section library released in 2018 requires testing to determine areas of improvement and deterioration. Previous work by the authors investigated the performance of 16 O, 56 Fe, and 63,65 Cu cross sections, with this study acting as an extension of the prior work. In addition to the isotopes and nuclear criticality safety benchmarks of interest to the prior work, benchmarks from the International Criticality Safety Benchmark Evaluation Project Handbook were selected for their k eff sensitivity to 1 H, C, 58,60 Ni, 182,183,184,186 W, 235,238U, or 239 Pu cross sections and were modeled in the SCALE code system maintained by Oak Ridge National Laboratory. In total, 253 benchmark configurations were selected for their sensitivities and modeled using SCALE 6.2.4 Criticality Safety Analysis Sequences (CSAS) continuous-energy Monte Carlo k eff calculations. This collection includes and expands upon the 99 benchmarks in the prior work. The AMPX-processed ENDF/B-VIII.0 library was decomposed into individual ENDF/B-VIII.0 datum libraries for each isotope of interest. Doing so allowed for the individual substitution of an ENDF/B-VIII.0 cross section in the place of ENDF/B-VII.1, determining isotope-specific effects of ENDF/B-VIII.0 relative to ENDF/B-VII.1. Full library calculations with entirely ENDF/B-VII.1 data or entirely ENDF/B-VIII.0 data were also executed. As a measure of performance, the average relative deviation was determined as the ratio of the deviation between calculated and experimental keff to the propagated calculational and experimental uncertainty. With calculated full library and isotope-specific ENDF/B-VIII.0 k eff ’s, an optimized combination of data libraries was estimated and confirmed with SCALE calculations. This showed that reverting 239 Pu, 58 Ni, 16 O, and 65 Cu cross sections to ENDF/B-VII.1 resulted in improved performance relative to the full ENDF/B-VIII.0 library. Across all 253 benchmarks, the average relative deviation was 1.29σ for the full ENDF/B-VII.1 library, 1.17σ for the full ENDF/B-VIII.0 library, and 0.97σ for the optimized combination. The reversion of 239 Pu, 58 Ni, 16 O, and 65 Cu cross sections to ENDF/B-VII.1 in the 99 benchmarks of the prior work resulted in further improved experimental agreement compared to the previously reported improvement from 16 O and 65 Cu alone. Therefore, it is suggested that applications with significant sensitivities to 239 Pu, 58 Ni, 16 O, and 65 Cu consider their choice of nuclear data library.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗
DOE OSTI2014

Constraints on shallow {sup 56}Ni from the early light curves of type Ia supernovae

Ongoing transient surveys are presenting an unprecedented account of the rising light curves of Type Ia supernovae (SNe Ia). This early emission probes the shallowest layers of the exploding white dwarf (WD), which can provide constraints on the progenitor star and the properties of the explosive burning. We use semianalytic models of radioactively powered rising light curves to analyze these observations. As we have summarized in previous work, the main limiting factor in determining the surface distribution of {sup 56}Ni is the lack of an unambiguously identified time of explosion, as would be provided by detection of shock breakout or shock-heated cooling. Without this the SN may in principle exhibit a 'dark phase' for a few hours to days, where the only emission is from shock-heated cooling that is too dim to be detected. We show that by assuming a theoretically motivated time-dependent velocity evolution, the explosion time can be better constrained, albeit with potential systematic uncertainties. This technique is used to infer the surface {sup 56}Ni distributions of three recent SNe Ia that were caught especially early in their rise. In all three we find fairly similar {sup 56}Ni distributions. Observations of SN 2011fe and SN 2012cg probe shallower depths than SN 2009ig, and in these two cases {sup 56}Ni is present merely ∼10{sup –2} M {sub ☉} from the WDs' surfaces. The uncertainty in this result is up to an order of magnitude given the difficulty of precisely constraining the explosion time. We also use our conclusions about the explosion times to reassess radius constraints for the progenitor of SN 2011fe, as well as discuss the roughly t {sup 2} power law that is inferred for many observed rising light curves.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

IMPROVED Ni I log(gf) VALUES AND ABUNDANCE DETERMINATIONS IN THE PHOTOSPHERES OF THE SUN AND METAL-POOR STAR HD 84937

Atomic transition probability measurements for 371 Ni I lines in the UV through near-IR are reported. Branching fractions from data recorded using a Fourier transform spectrometer and a new echelle spectrograph are combined with published radiative lifetimes to determine these transition probabilities. Generally good agreement is found in comparisons to previously reported Ni I transition probability measurements. Use of the new echelle spectrograph, independent radiometric calibration methods, and independent data analysis routines enable a reduction of systematic errors and overall improvement in transition probability uncertainty over previous measurements. The new Ni I data are applied to high-resolution visible and UV spectra of the Sun and metal-poor star HD 84937 to derive new, more accurate Ni abundances. Lines covering a wide range of wavelength and excitation potential are used to search for non-LTE effects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Crystalline structure and magnetic behavior of the Ni 41 Mn 39 In 12 Co 8 alloy demonstrating giant magnetocaloric effect

Magnetic cooling is a green cooling technology, which is more energy efficient than existing fluid-compression cooling machines. Ni 41 Mn 39 In 12 Co 8 alloy, which demonstrates promising magnetocaloric performances, was investigated using neutron diffraction and thermomagnetic measurements. The austenite structure is cubic L2 1 $(Fm\bar{3}m),$ while that of the martensite is a mix of 8 and 6 M modulated monoclinic structures $(P\quad 1\quad 2/m\quad 1).$ The austenitic site occupancy refinements reveal that all substituting Co atoms occupy Ni-sites. Most Mn atoms (65%) are in the Mn-sites and the rest go to In-sites (about 35%) and Ni-sites (less than 5%). This disorder of the magnetic atoms (Mn, Ni and Co) in the austenitic phase remains unchanged during the martensitic transition. The distortions of the interatomic distances due to the modulation of the martensitic structures further enhance the disorder in the magnetic interactions. Thermomagnetic measurements indicate that the austenitic phase is ferromagnetic. Cooling to below 250 K, where the alloy loses its ferromagnetic nature, and down to 50 K, the lack of any antiferromagnetic Bragg peaks suggests no antiferromagnetic ordering in the martensitic phase. Here, at very low temperatures in the martensitic phase, spin glass magnetic nature is identified by magnetic measurements, and the spin-glass transition temperature is ~19 K.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Neutron knockout from 68,70 Ni ground and isomeric states

Neutron-rich isotopes are an important source of new information on nuclear physics. Specifically, the spin-isospin components in the nucleon-nucleon (NN) interaction, e.g., the proton-neutron tensor force, are expected to modify shell structure in exotic nuclei. These potential changes in the intrinsic shell structure are of fundamental interest. The study of the excitation energy of states corresponding to specific configurations in even-even isotopes, together with the single-particle character of the first excited states of odd-A, neutron-rich Ni isotopes, probes the evolution of the neutron orbitals around the Fermi surface as a function of the neutron number a step forward in the understanding of the region and the nature of the NN interaction at large N/Z ratios. In an experiment carried out at the National Superconducting Cyclotron Laboratory, new spectroscopic information was obtained for 68 Ni and the distribution of single-particle strengths in 67,69 Ni was characterized by means of single-neutron knockout from 68,70 Ni secondary beams. The spectroscopic strengths, deduced from the measured partial cross sections to the individual states tagged by their de-exciting gamma rays, is used to identify and quantify configurations that involve neutron excitations across the N = 40 harmonic oscillator shell closure. Finally, the de-excitation rays were measured with the GRETINA tracking array.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Intrinsic thermal expansion and tunability of thermal expansion coefficient in Ni-substituted Co 2 V 2 O 7

Abstract Framework oxide materials are well-known for exhibiting not only negative thermal expansion (NTE), but also demonstrating thermal expansion that can be controlled using composition as a tuning parameter. In this work, we study the intrinsic thermal expansion properties of Co 2 V 2 O 7 , which has shown bulk linear NTE, and attempt to understand how substituting Ni 2+ for Co 2+ will affect the thermal expansion. The isomorphic solid solution is synthesized through solid-state methods and characterized using x-ray diffraction (XRD), diffuse reflectance spectroscopy, and neutron diffraction. The size difference between Ni 2+ and Co 2+ as well as the polyhedral volume of each Co 2+ metal coordination environment in the crystal structure allows Ni 2+ to partially be directed toward one crystallographic site over the other. Variable temperature synchrotron XRD data are employed to understand intrinsic thermal expansion. Across the solid solution, no intrinsic NTE is observed at the microscopic level, yet a degree of tunability in the thermal expansion coefficient with Ni substitution is demonstrated. The disparities between the intrinsic and bulk thermal expansion properties suggest that a morphological mechanism may have resulted in NTE in the bulk.

Materials Science↗
DOE OSTI2025

Electronic structure, and magnetic and superconducting pairing tendencies of the alternating single layer–bilayer stacking nickelate La 5 ⁢Ni 3 ⁢O 11 under pressure

Nickelates have continued to surprise since their unconventional superconductivity was discovered. Recently, the layered nickelate La 5 ⁢Ni 3 ⁢O 11 with hybrid single-layer and bilayer stacking showed superconductivity under high pressure. This compound combines features of single-layer La 2 ⁢NiO 4 and bilayer La 3 ⁢Ni 2 ⁢O 7 , but its pairing mechanism remains to be understood. Motivated by this finding, here we report a comprehensive theoretical study of this system. Our density functional theory calculations reveal that the undistorted P4/mmm phase without pressure is unstable due to three distortion modes. As pressure increases, these modes are suppressed, leading to the high-symmetry P4/mmm phase without NiO 6 octahedron tilting. Moreover, the “charge transfer” between the single-layer and bilayer sublattices was observed, leading to hole doping in the single-layer blocks. Our random-phase approximation calculations indicate a leading 𝑑 𝑥 2 −𝑦 2 -wave pairing state that arises from spin-fluctuation scattering between Fermi surface states mainly originating from the single-layer blocks and additional weaker contributions from the bilayer blocks. These spin fluctuations could be detected by inelastic neutron scattering as a strong peak at 𝐪 = (𝜋,𝜋). Our findings distinguish La 5 ⁢Ni 3 ⁢O 11 from other nickelate superconductors discovered so far and the high-𝑇 𝑐 cuprates. We also discuss both similarities and differences between La 5⁢ Ni 3 ⁢O 11 and other hybrid stacking nickelates.

Zhang, Yang [Univ. of Tennessee, Knoxville, TN (Un↗
DOE OSTI2019

Effect of Ni doping on vortex pinning in CaK ( F e 1 - x N i x ) 4 A s 4 single crystals

We study the correlation between chemical composition and vortex dynamics in Ni-doped CaK(Fe 1–x Ni x ) 4 As 4 (x = 0, 0.015, 0.025, 0.03, and 0.05) single crystals by performing measurements of the critical current densities J c and the flux creep rates S . The magnetic relaxation of all the crystals is well described by the collective creep theory. The samples display a glassy exponent μ within the predictions for vortex bundles in a weak pinning scenario and relatively small characteristic pinning energy ( U 0 < 100K). The undoped crystals display modest J c values at low temperatures and high magnetic fields applied along the c axis. J c ( T ) dependences at high fields display an unusual peak. The enhancement in J c ( T ) matches with an increase in U 0 and the appearance of a second peak in the magnetization. As Ni doping increases, whereas there is a monotonic decrease in T c there is a nonmonotonic change in J c . Initially J c increases, reaching a maximum value for x = 0.015, and then J c decreases for x ≥ 0.025. This change in J c ( x ) is coincident with the onset of antiferromagnetic order. The magnetic field dependence of J c ( H ) also manifests a change in behavior between these x values. The analysis of the vortex dynamics for small and intermediate magnetic fields shows a gradual evolution in the glassy exponent μ with Ni content, x . As a result, this implies that there is no appreciable change in the mechanism that determines the vortex relaxation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Effects of magnetic and structural phase transitions on the normal and anomalous Hall effects in Ni-Mn-In-B Heusler alloys

In this work, magnetization, electrical resistivity, magnetoresistance, and Hall resistivity of Ni 50 Mn 35 In 14.25 B 0.75 and Ni 50 Mn 35 In 14.5 B 0.5 Heusler alloys were studied in a temperature range $\textit{T}$ = 80–400 K in magnetic fields up to 20 kOe. Both alloys exhibit a martensitic transformation from a high-temperature ferromagnetic austenite phase to a low-temperature, low-magnetization martensitic phase. The electrical resistivity nearly doubles as a result of the martensitic transformation, reaching 180 and 100 µΩ cm in the martensitic states of Ni 50 Mn 35 In 14.25 B 0.75 and Ni 50 Mn 35 In 14.5 B 0.5 , respectively. The temperature dependence of the electrical resistivity does not corresponded with the Mooij correlation. The magnetoresistance is negative with a narrow negative peak at the martensitic transition. Normal and anomalous Hall effect coefficients were determined by fitting the field dependences of the Hall resistivity using magnetization data. The coefficients of the normal Hall effect for both compositions were found to decrease with temperature from positive values in the austenite to negative values in the martensite phase. None of the known correlations between the anomalous Hall effect coefficient and resistivity were satisfied. Significant changes in the values of the anomalous Hall coefficients during the martensitic transformation are explained by the difference in spin-up and spin-down state occupations in the martensite and austenite phases. First-principles calculations of the electronic structures confirm this explanation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Giant orbital polarization of Ni 2+ in a square planar environment

Finding large orbital polarization in Ni-based oxides has become a topic of paramount interest in recent years due to the prospect of finding superconductivity. In this study, we investigate the electronic structure of single-crystalline samples of Sr 2 CuO 3 and Ni-doped Sr 2 CuO 3 containing Cu/NiO 4 square planar units. Our polarization-dependent x-ray absorption spectroscopy experiments reveal extremely large orbital polarization (~63%) for Ni 2+ . Cluster calculations and ab initio calculations find that the giant orbital polarization arises due to the low-spin (S=0) configuration with two holes in the Ni 3d x 2 -y 2 orbital, contrary to the expected high-spin (S=1) state from Hund's first rule.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗