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At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Half-Metallic Ferromagnetism Character in Cr-Doped CaS Diluted Magnetic Insulator and Semiconductor: an Ab Initio Study

The overall aim of this study is to investigate theoretically the structural, electronic, and magnetic properties of calcium sulfide (CaS) doped with chromium (Cr) impurity, in order to conduct a new search dilute magnetic semiconductors (DMS) suitable for different applications in electronics and spintronics. For measuring, the physical property of this compound is implemented using the first principles approach employed in WIEN2K code. The structural characteristics are optimized using the Generalized Gradient Approximation established by Perdew-Burk-Ernzerhof (PBE-GGA). We calculate and minimize the total energy of the three ternary compounds (Ca{sub 0.75}Cr{sub 0.25}S, Ca{sub 0.50}Cr{sub 0.50}S, and Ca{sub 0.25}Cr{sub 0.75}S) in the paramagnetic (PM), ferromagnetic (FM), and antiferromagnetic (AFM) phase. We find all compounds stable in (FM) structure, whereas the modified Becke and Johnson local density approximation (mBJ-LDA) functional has been employed to evaluate the electronic and magnetic properties. Based on our findings, indicate that this system revealed a half-metallic ferromagnetic behavior with half-metallic gap (HM) and 100% spin-polarized at the fermi level for all chromium (Cr) concentrations. This advantageous set of properties is due to the half-metallic behavior, where the majority spin and minority spin exhibit metallic and semiconducting behaviors respectively. The chromium atom is the most important source of the total magnetic moment in these compounds (4 μβ) by comparison with magnetic moments produced by Ca and S atoms, which have minor contribution. Finally, our prediction results require an experimental confirmation in the future.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Ferromagnetism and Carrier Transport in n-type Diluted Magnetic Semiconductors Ge{sub 0.96−x}Bi{sub x}Fe{sub 0.04}Te Thin Film

The structural, Hall effect, electronic transport, and magnetic properties of Ge{sub 0.96−x}Bi{sub x}Fe{sub 0.04}Te epitaxial thin film as prepared by pulsed laser deposition technique were reported. X-ray diffraction patterns including linear scans and phi scans confirmed that all films are high quality epitaxy and crystallinity. With the substitution of high valence Bi for Ge element, we found that the previous carriers of hole were changed to electron, which was testified by the negative slopes obtained from the measurements of Hall effect under different temperatures. The electronic transports show a typical semiconductor behavior and can be understood by the small polaron hopping model because the lattice distortions increase the electron-phonon interaction. An obvious ferromagnetic properties occur in the high Bi-doping Ge{sub 0.64}Bi{sub 0.32}Fe{sub 0.04}Te rather than in that with low Bi-doping concentration, indicating that the ferromagnetic establishment is entirely dependent on carrier’s transmissions. The first-principles calculation performed on this system also reveals that the ferromagnetic state exactly exists in the present n-type diluted magnetic semiconductors with Bi co-dopants.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Magnetic Properties of the Dilute Magnetic Semiconductor Zn{sub 1-x}Co{sub x}O Nanoparticles

The magnetic properties of the dilute magnetic semiconductor (DMS) are due the existence of two competing interactions, a direct ferromagnetic interaction and an indirect antiferromagnetic interaction. This is well established in the Zn{sub 1-x}Mn{sub x}O DMS, but is controversy in the Zn{sub 1-x}Co{sub x}O DMS. To gain insights, a series of Co-substituted ZnO NRs (x = 0, 0.01, 0.02, 0.03, 0.04, and 0.05) have been fabricated using a low-temperature hydrothermal method. The magnetization of these Co-doped ZnO NPs was measured with a vibrating sample magneto-meter. Expressing the magnetization results in units of Bohr magnetons per Co ions, it is found that the ferromagnetic contributions become more dominant as more magnetic Co ions are doped into the ZnO NPs. X-ray diffraction, energy dispersive X-ray, scanning electron microscopy, and photoluminescence measurements were done to characterize the Co:ZnO NPs.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Heat Flux for a Relativistic Dilute Bidimensional Gas

Relativistic kinetic theory predicts substantial modifications to the dissipation mechanisms of a dilute gas. For the heat flux, these include (in the absence of external forces) a correction to the thermal conductivity and the appearance of a new, purely relativistic, term proportional to the density gradient. In this work we obtain such constitutive equation for the particular case of a bidimensional gas. The calculation is based on the Chapman–Enskog solution to the relativistic Boltzmann equation and yields analytical expressions for the corresponding transport coefficients, which are evaluated for the particular case of hard disks. These results will be useful for numerical simulations and may be applied to bidimensional non-dense materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Rapid separation and purification of uranium and plutonium from dilute-matrix samples

This work presents a streamlined separation and purification approach for trace uranium and plutonium from dilute (carrier-free) matrices. The method, effective for nanogram quantities of U and femtogram to picogram quantities of Pu, is ideally suited for environmental swipe samples that contain a small amount of collected bulk material. As such, it may be applicable for processing swipe samples such as those collected in IAEA inspection activities as well as swipes that are loaded with unknown analytes, such as those implemented in interlaboratory round-robin or proficiency tests. Additionally, the simplified actinide separation could find use in internal laboratory monitoring of clean room conditions prior to or following more extensive chemical processing. We describe key modifications to conventional techniques that result in a relatively rapid, cost-effective, and efficient U and Pu separation process. We demonstrate the efficacy of implementing anion exchange chromatography in a single column approach. We also show that hydrobromic acid is an effective substitute in lieu of hydroiodoic acid for eluting Pu. Lastly, we show that nitric acid is an effective digestion agent in lieu of perchloric acid and/or hydrofluoric acid. A step by step procedure of this process is detailed.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2017

A radioactive tracer dilution method to determine the mass of molten salt

A new technique for molten salt mass determination, termed radioactive tracer dilution, that uses 22Na as a tracer was validated. It has been a challenging problem to determine the mass of molten salt in irregularly shaped containers, where a highly radioactive, high-temperature molten salt was used to process nuclear spent/used fuel during electrochemical recycling (pyro-processing) or for coolant/fuel salt from molten salt reactors. A radioactive source with known activity is dissolved into the salt. After a complete mixture, a small amount of the salt is sampled and measured in terms of its mass and radioactivity. By finding the ratio of the mass to radioactivity, the unknown salt mass in the original container can be precisely determined.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Cluster Method of Constructing Bethe Approximation for the Ising Model of a Dilute Magnet

The paper offers an interpretation of Bethe approximation based on comparison of spin clusters of different sizes on the Cayley tree. Based on this interpretation, the authors suggested the method to construct Bethe approximation for the node- or bond-diluted Ising magnet. The method provides an accurate value of the percolation threshold for the Bethe lattice. For different variations of this method, the authors constructed spontaneous magnetizations at zero and final temperatures as a function of concentration of magnetic atoms and found an analytical expression for the critical indicator of the correlation length.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Grain boundary segregation beyond the dilute limit: Separating the two contributions of site spectrality and solute interactions

Solute segregation at grain boundaries (GBs) is known to have a profound impact on material properties, and as such is becoming routinely used as an element in alloy design. Beyond the dilute limit, the extent of solute GB segregation is known to be concentration dependent. Using hybrid Monte Carlo/Molecular Statics simulations of Mg segregation in Al, in this work we decouple the two contributions to this composition dependence: (i) spectrality of atomic environments at the boundary and (ii) solute-solute interactions. Although only contribution (ii) is typically considered in the literature, we argue that both contributions are equally important to understand concentration dependence and correctly quantify GB solute segregation in a binary alloy. Finally, a thermodynamic segregation isotherm is outlined that accounts for both the spectrality of grain boundary sites and solute-solute interactions. Unlike classical isotherms like those of McLean or Fowler-Guggenheim, which can be successfully fitted to GB segregation data only over a limited range of composition and temperature, our proposed model is shown to be accurate across the composition-temperature space.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of sink strength on coherency loss of precipitates in dilute Cu-base alloys during in situ ion irradiation

In situ irradiations with 1 MeV Kr ions at 50~613 K up to a fluence of 6.25 × 10 14 ions/cm 2 (~1.25 displacements per atom, dpa) have been performed on pre-aged dilute Cu-0.9%Co, Cu-0.9%Fe and Cu-0.8%Cr alloys containing uniform matrix dispersions of coherent precipitates in order to study the effects of initial precipitate sink strength, damage dose and irradiation temperature on radiation-induced coherency loss of precipitates. Coherent precipitates with different point defect sink strengths (2πNd, where N and d are the precipitate density and diameter) were used in this work to examine potential differences in atomic relaxation during absorption of point defects. In all cases, irradiation to low doses (<~1 dpa) was very effective at inducing loss of precipitate coherency. At low sink strengths (~10 13 m -2 ), loss of precipitate coherency could be induced for doses ~0.01 dpa. This suggests there might be an efficient preferential medium-range strain-induced bias for absorption of interstitial defects due to tensile strains emanating from the undersized precipitates, which induces relatively rapid loss of coherency at low precipitate sink strengths. High precipitate sink strength (~10 14 m -2 ) conditions were relatively resistant to the radiation-induced loss of coherency (requiring higher doses approaching ~1 dpa) and this might be due to nearly equal numbers of interstitial and vacancy defects arriving at the precipitate interface for such high sink strength conditions. The precipitate coherency loss was observed to have a weak dependence on irradiation temperature. Molecular dynamics simulations confirm a strong effect of precipitate sink strength on the probability of interstitial absorption at precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Ferromagnetic clusters induced by a nonmagnetic random disorder in diluted magnetic semiconductors

In this work, we analyze the nonmagnetic random disorder leading to a formation of ferromagnetic clusters in diluted magnetic semiconductors. The nonmagnetic random disorder arises from randomness in the host lattice. Including the disorder to the Kondo lattice model with random distribution of magnetic dopants, the ferromagnetic–paramagnetic transition in the system is investigated in the framework of dynamical mean-field theory. At a certain low temperature one finds a fraction of ferromagnetic sites transiting to the paramagnetic state. Enlarging the nonmagnetic random disorder strength, the paramagnetic regimes expand resulting in the formation of the ferromagnetic clusters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Quantum dilute droplets of dipolar bosons at finite temperature

We systematically study the properties of dipolar Bose gases with two- and three-body contact interactions at finite temperature using the Hartree–Fock–Bogoliubov–Popov approximation. In uniform case, we obtain an exciting new extension of the seminal Lee–Huang–Yang corrected equation of state that depends explicitly on the thermal fluctuations and on the coupling constant of the three-body interaction. We investigate, on the other hand, the effects of thermal fluctuations on the occurrence and stability of a droplet state in a Bose–Einstein condensate with strong dipole–dipole interactions. We find that at finite temperature, the droplet phase appears as a narrow peak surrounded by a broader thermal halo. We show that the number of particles inside the droplet decays with increasing temperature. - Highlights: • Investigation of a dipolar Bose gas with two- and three-body interactions. • Derivation of a generalized Lee–Huang–Yang corrected equation. • Studying effects of thermal fluctuations on the nucleation of droplets in a dilute dipolar BEC. • Solving the finite-temperature GP equation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Isolation and structural characterization of sugarcane bagasse lignin after dilute phosphoric acid plus steam explosion pretreatment and its effect on cellulose hydrolysis

The structure of lignin after dilute phosphoric acid plus steam explosion pretreatment process of sugarcane bagasse in a pilot scale and the effect of the lignin extracted by ethanol on subsequent cellulose hydrolysis were investigated. Here, the lignin structural changes caused by pretreatment were identified using advanced nondestructive techniques such as gel permeation chromatography (GPC), quantitative 13 C, and 2-D nuclear magnetic resonance (NMR). The structural analysis revealed that ethanol extractable lignin preserved basic lignin structure, but had relatively lower amount of β-O-4 linkages, syringyl/guaiacyl units ratio (S/G), p-coumarate/ferulate ratio, and other ending structures. The results also indicated that approximately 8% of mass weight was extracted by pure ethanol. The bagasse after ethanol extraction had an approximate 22% higher glucose yield after enzyme hydrolysis compared to pretreated bagasse without extraction.

Cellulose hydrolysis↗
DOE OSTI2016

Two-stage dilute-acid and organic-solvent lignocellulosic pretreatment for enhanced bioprocessing

A two stage pretreatment approach for biomass is developed in the current work in which dilute acid (DA) pretreatment is followed by a solvent based pretreatment (N-methyl morpholine N oxide -- NMMO). When the combined pretreatment (DAWNT) is applied to sugarcane bagasse and corn stover, the rates of hydrolysis and overall yields (>90%) are seen to dramatically improve and under certain conditions 48 h can be taken off the time of hydrolysis with the additional NMMO step to reach similar conversions. DAWNT shows a 2-fold increase in characteristic rates and also fractionates different components of biomass -- DA treatment removes the hemicellulose while the remaining cellulose is broken down by enzymatic hydrolysis after NMMO treatment to simple sugars. The remaining residual solid is high purity lignin. Lastly, future work will focus on developing a full scale economic analysis of DAWNT for use in biomass fractionation.

09 BIOMASS FUELS↗
DOE OSTI2017

Effects of dilute-acid pretreatment conditions on filtration performance of corn stover hydrolyzate

In this study, the reaction conditions used during dilute-acid pretreatment of lignocellulosic biomass control the carbohydrate digestion yield and also hydrolyzate properties. Depending on the conversion route of interest, solid-liquid separation (SLS) may be required to split the hemicellulose-rich liquor from the cellulose-rich insoluble solids, and slurry properties are important for SLS. Corn stover was pretreated at different reaction conditions and the slurries were assessed for conversion yield and filtration performance. Increasing pretreatment temperature reduced the solids mean particle size and resulted in slower slurry filtration rates when vacuum filtered or pressure filtered. Corn stover pretreated at 165 °C for 10 min and with 1% H 2 SO 4 exhibited the highest xylose yield and best filtration performance with a no-wash filtration rate of 80 kg/h m 2 and cake permeability of 15 x 10 -15 .

09 BIOMASS FUELS↗
DOE OSTI2022

Revealing the mechanism of surfactant-promoted enzymatic hydrolysis of dilute acid pretreated bamboo

Here, to improve the enzymatic digestibility of dilute acid pretreated bamboo residue (DABR), surfactants including PEG 4000 and Tween 80 were added to prevent the non-productive adsorption between residual lignin and enzyme. At the optimal loadings (e.g., 0.2 and 0.3 g surfactant/g lignin), the enzymatic digestibility of DABR improved from 29.4% to 64.6% and 61.6% for PEG 4000 and Tween 80, respectively. Furthermore, the promoting mechanism of these surfactants on enzymatic hydrolysis was investigated by real-time surface plasmon resonance (SPR) and fluorescence spectroscopy. Results from SPR analysis showed that Tween 80 outperformed PEG 4000 in terms of dissociating the irreversible cellulase adsorption onto lignin. Fluorescence quenching mechanism revealed that PEG 4000 and Tween 80 intervened the interaction between lignin and cellulase by hydrogen bonds/Van der Waals and hydrophobic action, respectively. This work provided an in-depth understanding of the mechanisms of PEG 4000 and Tween 80 on enhancing the enzymatic hydrolysis efficiency.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Chemical mechanisms and kinetic modeling of calcium aluminate cements hydration in diluted systems: Role of aluminium hydroxide formation

Calcium aluminate cements are niche cements used in the refractory industry and in non-structural applications for building chemistry with short return-to-service delay. The later applications use theses cements in combination with calcium sulfates for long-term stability. By being niche cements, the knowledge of calcium aluminate cements hydration is not as extensive as that of Portland cement. In the present paper, the calcium aluminate cements are studied in diluted suspensions as a function of different parameters such as the suspension concentration or the quantity of added calcium sulfates. The objective is to identify their baseline chemical mechanisms. This work demonstrates the essential role of hydroxide ions fluxes, i.e. quantity going in and out of the liquid phase per unit of time. The main quantitative flux is the formation of aluminium hydroxide but the activation of this reaction is difficult. This difficulty allows calcium aluminate to be used as cement by creating a dormant period (workability) for the overall reactivity. The identification of the key role of aluminium hydroxide formation explains the influence of the temperature, some mechanisms of setting admixtures and the early age of calcium aluminate cements.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Investigation of aluminum nitrate as a set retarder of magnesium potassium phosphate cement: Mechanisms involved in diluted suspension

In this study, the influence of aluminum nitrate on the hydration process of magnesium potassium phosphate (MKP) cement was investigated experimentally and through thermodynamic modelling using diluted systems with Mg/PO{sub 4} molar ratio and water-to-cement ratio of 1 and 100 respectively. Three processes contributed to retard cement hydration: the acidic nature of aluminum nitrate which reduced the initial pH of the solution by two units, the early precipitation of a taranakite-like amorphous potassium aluminophosphate, which reduced the aqueous phosphate and potassium concentrations, and a salt effect due to the presence of soluble nitrate. Precipitation of potassium-containing magnesium phosphate hydrates, like Mg{sub 2}KH(PO{sub 4}){sub 2}⋅15H{sub 2}O and K-struvite, was prohibited, whereas precipitation of newberyite and cattiite was delayed. Furthermore, the modelled phase development with ongoing cement hydration agreed rather well with the experimental findings.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Formulation and validation of a computational model for a dilute biomass slurry undergoing rotational mixing

In this paper we develop a computational model for the mixing and transport of a dilute biomass slurry. The objective was to create a sufficiently simple and efficient model for biomass transport that can be coupled with reaction models for the study of conversion of cellulosic biomass into fermentable sugars. Our target system is 5%-by-mass ..alpha..-cellulose, which is our proxy for more complex lignocellulosic biomass. In the authors' previous work, an experimental investigation with ..alpha..-cellulose under two vane-mixer configurations showed a bifurcation between a settling regime, for which settling effects dominate, and a suspended regime, for which solids are mostly suspended. Here, a mixed-fluid model was chosen, for which the model for the mixture-velocity field is the incompressible Navier-Stokes equations under the Boussinesq approximation for buoyancy. Solids transport includes solids motion due to diffusion, settling, advection, and shear. Comparison of simulated and experimental results show good agreement in the suspended regime, and in capturing the bifurcation rate. While the model captured well the distribution of solids in the settling regime, the model was incapable of capturing the high torque values seen in experiments with vanishing mixer rotation rate.

09 BIOMASS FUELS↗