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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Preferential Eu Site Occupation and Its Consequences in the Ternary Luminescent Halides AB 2 I 5 : Eu 2 + ( A = Li – Cs ; B = Sr , Ba)

Several rare-earth-doped, heavy-metal halides have recently been identified as potential next-generation luminescent materials with high efficiency at low cost. AB 2 I 5 :Eu 2+ (A=Li–Cs; B=Sr, Ba) is one such family of halides. Its members, such as CsBa 2 I 5 :Eu 2+ and KSr 2 I 5 :Eu 2+ , are currently being investigated as high-performance scintillators with improved sensitivity, light yield, and energy resolution less than 3% at 662 keV. Within the AB 2 I 5 family, our first-principles-based calculations reveal two remarkably different trends in Eu site occupation. The substitutional Eu ions occupy both eightfold-coordinated B1(VIII) and the sevenfold-coordinated B2(VII) sites in the Sr-containing compounds. However, in the Ba-containing crystals, Eu ions strongly prefer the B2(VII)sites. This random versus preferential distribution of Eu affects their electronic properties. The calculations also suggest that in the Ba-containing compounds one can expect the formation of Eu-rich domains. These results provide atomistic insight into recent experimental observations about the concentration and temperature effects in Eu-doped CsBa 2 I 5 . We discuss the implications of our results with respect to luminescent properties and applications. We also hypothesize Sr, Ba-mixed quaternary iodides ABa VIII Sr VII I 5 :Eu as scintillators having enhanced homogeneity and electronic properties.

Fang, C. M.↗
DOE OSTI2018

FeRh ground state and martensitic transformation

Cubic B2 FeRh exhibits a metamagnetic transition [(111) antiferromagnet (AFM) to ferromagnet (FM)] around 353 K and remains structurally stable at higher temperatures. However, the calculated zero-Kelvin phonons of AFM FeRh exhibit imaginary modes at M points in the Brillouin zone, indicating a premartensitic instability, which is a precursor to a martensitic transformation at low temperatures. Combining electronic-structure calculations with ab initio molecular dynamics, conjugate gradient relaxation, and the solid-state nudged-elastic band methods, we predict that AFM B2 FeRh becomes unstable at ambient pressure and transforms without a barrier to an AFM(111) orthorhombic (martensitic) ground state below 90±10K. In conclusion, we also consider competing structures, in particular, a tetragonal AFM(100) phase that is not the global ground state, as proposed, but a constrained solution.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Exclusive decay of P-wave bottomonium into double J/{psi}

We calculate the relativistic corrections of J/{psi}, including electromagnetic corrections, to {chi}{sub b}J{yields}J/{psi}J/{psi} in the framework of nonrelativistic QCD factorization. The relativistic effects are found to increase the lower-order prediction for the decay width by about 10%, while the electromagnetism contribution is very small, about 0.2% for {chi}{sub b0} and {chi}{sub b2}. The total branching ratios are predicted to be of order 10{sup -5} for {chi}{sub b0,b2}{yields}J/{psi}J/{psi}, but 10{sup -11} for {chi}{sub b1}{yields}J/{psi}J/{psi}, since there is only electromagnetism contribution in this channel. We predict it is possible to observe these reactions in LHC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Positive Vibrational Entropy of Chemical Ordering in FeV

Inelastic neutron scattering and nuclear resonant inelastic x-ray scattering were used to measure phonon spectra of FeV as a B2 ordered compound and as a bcc solid solution. The two data sets were combined to give an accurate phonon density of states, and the phonon partial densities of states for V and Fe atoms. Contrary to the behavior of ordering alloys studied to date, the phonons in the B2 ordered phase are softer than in the solid solution. Ordering increases the vibrational entropy by +0.22 {+-} 0.03 k{sub B}/atom, which stabilizes the ordered phase to higher temperatures. First-principles calculations show that the number of electronic states at the Fermi level increases upon ordering, enhancing the screening between ions, and reducing the interatomic force constants. The effect of screening is larger at the V atomic sites than at the Fe atomic sites.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Shape-memory transformations of NiTi: Minimum-energy pathways between austenite, martensites, and kinetically limited intermediate states

NiTi is the most used shape-memory alloy, nonetheless, a lack of understanding remains regarding the associated structures and transitions, including their barriers. Using a generalized solid-state nudge elastic band (GSSNEB) method implemented via density-functional theory, we detail the structural transformations in NiTi relevant to shape memory: those between body-centered orthorhombic (BCO) groundstate and a newly identified stable austenite (“glassy” B2-like) structure, including energy barriers (hysteresis) and intermediate structures (observed as a kinetically limited R-phase), and between martensite variants (BCO orientations). All results are in good agreement with available experiment. We contrast the austenite results to those from the often-assumed, but unstable B2. Furthermore, these high- and low-temperature structures and structural transformations provide much needed atomic-scale detail for transitions responsible for NiTi shape-memory effects.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Nucleation of stoichiometric compounds from liquid: Role of the kinetic factor

The nucleation rate depends on the free-energy barrier and the kinetic factor. While the role of the free energy barrier is a text-book subject, the importance of the kinetic factor is frequently underestimated. Here in this study, we applied the mean first-passage time method, to obtain the free-energy landscape and kinetic factor directly from the molecular dynamics (MD) simulations of the nucleation of the face-centered cubic (fcc) phase in the pure Ni and the B2 phases in the Ni 50 Al 50 and Cu 50 Zr 50 alloys. The obtained data show that while the free-energy barrier for nucleation is higher in pure Ni the nucleation rate is considerably lower in the Ni 50 Al 50 alloy. This result can be explained by the slow attachment kinetics in the N i 50 A l 50 alloy, which was related to the ordered nature of the B2 phase. Even smaller fraction of the antisite defects in the C u 50 Z r 50 alloy leads to such a slow attachment kinetics that the nucleation is never observed for this alloy in the course of the MD simulation. Finally, this is consistent with the experimental facts that the Cu 50 Zr 50 alloy is a good glass forming alloy and the Ni 50 Al 50 alloy is not. Thus the present study demonstrates that the atom attachment rate can be the critical factor that controls the nucleation process under certain conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Nanoscale compositional analysis of NiTi shape memory alloy films deposited by DC magnetron sputtering

The formation of surface oxide layer as well as compositional changes along the thickness for NiTi shape memory alloy thin films deposited by direct current magnetron sputtering at substrate temperature of 300 °C in the as-deposited condition as well as in the postannealed (at 600 °C) condition have been thoroughly studied by using secondary ion mass spectroscopy, x-ray photoelectron spectroscopy, and scanning transmission electron microscopy-energy dispersive x-ray spectroscopy techniques. Formation of titanium oxide (predominantly titanium dioxide) layer was observed in both as-deposited and postannealed NiTi films, although the oxide layer was much thinner (8 nm) in as-deposited condition. The depletion of Ti and enrichment of Ni below the oxide layer in postannealed films also resulted in the formation of a graded microstructure consisting of titanium oxide, Ni{sub 3}Ti, and B2 NiTi. A uniform composition of B2 NiTi was obtained in the postannealed film only below a depth of 200–250 nm from the surface. Postannealed film also exhibited formation of a ternary silicide (Ni{sub x}Ti{sub y}Si) at the film–substrate interface, whereas no silicide was seen in the as-deposited film. The formation of silicide also caused a depletion of Ni in the film in a region ∼250–300 nm just above the film substrate interface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structure and interfacial analysis of nanoscale TiNi thin film prepared by biased target ion beam deposition

Ultrathin, 65 nm thick, TiNi alloy films were fabricated by cosputtering Ti and Ni targets using the recently developed biased target ion beam deposition technique. Preheating the substrate by exposure to a low energy ion source resulted in as-deposited films with a pure B2 atomic crystal structure containing no secondary crystal structures or precipitates. Continuous films were produced with a smooth surface and minimal substrate/film interfacial diffusion. The diffusion layer was a small ratio of film thickness, which is a prerequisite for the B2 phase to undergo the martensitic transformation in ultrathin films.

42 ENGINEERING↗
DOE OSTI2011

Role of magnetism in the formation of a short-range order in iron-silicon alloys

The formation of a short-range order in soft magnetic Fe-Si alloys depending on the annealing temperature has been investigated theoretically and experimentally. The B2-type short-range order has been observed in samples quenched from temperatures T > T{sub C} (where T{sub C} is the Curie temperature) with the content c{sub Si} close to the boundary of the two-phase region. Annealing at temperatures T < T{sub C} for the content c{sub Si} {>=} 0.08 leads to an increase in the fraction of regions with the D0{sub 3}-type short-range order. The mechanism of the formation of the short-range order in Fe-Si solid solutions has been analyzed by the Monte Carlo simulation with the ab initio calculated interatomic interaction parameters. It has been shown that the energy of the effective Si-Si interaction in bcc iron strongly depends on the magnetic state of the matrix. As a result, the B2-type short-range order is formed at T > T{sub C} and is fixed at quenching, whereas the D0{sub 3}-type shortrange order is equilibrium in the ferromagnetic state. The results reveal the decisive role of magnetism in the formation of the short-range order in Fe-Si alloys and allow the explanation of the observed structural features of the alloys depending on the composition and temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Short-Range Order in α-FeAl Soft Magnetic Alloy

The atomic structure of iron–aluminum alloy samples containing about 7 at % of aluminum (α region of the phase diagram) was investigated by X-ray diffraction. The samples were annealed in the paramagnetic (T > {sup T}{sub C}) and ferromagnetic (T < T{sub C}) states. In the first case, the structural state was fixed by quenching from the annealing temperature in water, and, in the second case, by slow cooling. Diffraction patterns of single-crystal samples were taken on an X-ray four-circle diffractometer. It is shown that local ordering, regardless of the prehistory of a sample, is a combination of B2-phase clusters (the CsCl type structure), which were previously found in iron–silicon alloys with Si content up to 10%, and small regions with D0{sub 3} short-range order. The former consist of two B2-cells having a common face, while the latter consist predominantly of one unit cell of the D0{sub 3}-phase. Within the accuracy of the experiment, no significant difference in the structural states in the paramagnetic and ferromagnetic phases was observed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Effect of Annealing in a Ferromagnetic State on the Structure of an Fe–18 at % Ga Alloy

The atomic structure of the iron–gallium alloy containing 18 at % Ga has been studied by X-ray diffraction. The samples were annealed in the paramagnetic (T > T{sub C}) and ferromagnetic (T < T{sub C}) state. In the first case, the structural state was fixed by quenching from the annealing temperature into water; in the second case, the structural state was obtained by slow cooling. The structural studies of the single-crystal samples were conducted on a four-circle X-ray diffractometer at room temperature. From the X-ray diffraction data, it follows that the alloy, independently on the heat treatment, contains B2 clusters, i.e., locally ordered regions with the CsCl-type structure observed in alloys of iron with silicon (to 10 at % Si) and aluminum (7 at % Al) before. In addition to the B2‑clusters, regions with the D0{sub 3} short-range order are observed in the quenched sample; the sizes of these regions significantly increases after annealing in the ferromagnetic state, i.e., a long-range order forms. The relation of the fine structural changes in the alloy due to various heat treatments with its magnetoelastic and magnetostriction properties is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Designing order–disorder transformation in high-entropy ferritic steels

Order–disorder transformations hold an essential place in chemically complex high-entropy ferritic steels (HEFSs) due to their critical technological application. The chemical inhomogeneity arising from mixing of multi-principal elements of varying chemistry can drive property altering changes at the atomic scale, in particular short-range order. Using density-functional theory-based linear-response theory, we predict the effect of compositional tuning on the order–disorder transformation in ferritic steels—focusing on Cr–Ni–Al–Ti–Fe HEFSs. We show that Ti content in Cr–Ni–Al–Ti–Fe solid solutions can be tuned to modify short-range order that changes the order–disorder path from BCC-B2 (Ti atomic-fraction = 0) to BCC-B2-L2 1 (Ti atomic-fraction > 0) consistent with existing experiments. Our study suggests that tuning degree of SRO through compositional variation can be used as an effective means to optimize phase selection in technologically useful alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Hydrogen solubility in FeSi alloy phases at high pressures and temperatures

Abstract Light elements alloying with metallic Fe can change the properties and therefore play a key role in the structure and dynamics of planetary cores. Hydrogen and silicon are possible light elements in the rocky planets’ cores. However, hydrogen storage in Fe-Si alloy systems remains unclear at high pressures and high temperatures because of experimental difficulties. Taking advantage of pulsed laser heating combined with high-energy synchrotron X-ray diffraction, we studied reactions between FeSi and H in laser-heated diamond-anvil cells (LHDACs) up to 61.9 GPa and 3500 K. We found that under H-saturated conditions the amount of H alloying with FeSi (0.3 and <0.1 wt% for the B20 and B2 structures, respectively) is much smaller than that in pure Fe metal (>1.8 wt%). Our experiments also suggest that H remains in the crystal structure of FeSi alloy when recovered to 1 bar. Further density functional theory (DFT) calculations indicate that the low-H solubility likely results from the highly distorted interstitial sites in the B20 and B2 structures, which are not favorable for H incorporation. The recovery of H in the B20 FeSi crystal structure at ambient conditions could open up possibilities to understand geochemical behaviors of H during core formation in future experiments. The low-H content in FeSi alloys suggests that if a planetary core is Si-rich, Si can limit the ingassing of H into the Fe-rich core.

Geochemistry & Geophysics↗
DOE OSTI2011

Monitoring of Subyearling Chinook Salmon Survival and Passage at Bonneville Dam, Summer 2010

The purpose of this study was to estimate dam passage and route specific survival rates for subyearling Chinook salmon smolts to a primary survival-detection array located 81 km downstream of the dam, evaluate a BGS located in the B2 forebay, and evaluate effects of two spill treatments. The 2010 study also provided estimates of forebay residence time, tailrace egress time, spill passage efficiency (SPE), and spill + B2 Corner Collector (B2CC) efficiency, as required in the Columbia Basin Fish Accords. In addition, the study estimated forebay passage survival and survival of fish traveling from the forebay entrance array, through the dam and downstream through 81 km of tailwater.

13 HYDRO ENERGY↗
DOE OSTI2012

Computational and Experimental Design of Fe-Based Superalloys for Elevated-Temperature Applications

Analogous to nickel-based superalloys, Fe-based superalloys, which are strengthened by coherent B2- type precipitates are proposed for elevated-temperature applications. During the period of this project, a series of ferritic superalloys have been designed and fabricated by methods of vacuum-arc melting and vacuum-induction melting. Nano-scale precipitates were characterized by atom-probe tomography, ultrasmall- angle X-ray scattering, and transmission-electron microscopy. A duplex distribution of precipitates was found. It seems that ferritic superalloys are susceptible to brittle fracture. Systematic endeavors have been devoted to understanding and resolving the problem. Factors, such as hot rolling, precipitate volume fractions, alloy compositions, precipitate sizes and inter-particle spacings, and hyperfine cooling precipitates, have been investigated. In order to understand the underlying relationship between the microstructure and creep behavior of ferric alloys at elevated temperatures, in-situ neutron studies have been carried out. Based on the current result, it seems that the major role of β' with a 16%-volume fraction in strengthening ferritic alloys is not load sharing but interactions with dislocations. The oxidation behavior of one ferritic alloy, FBB8 (Fe-6.5Al-10Ni-10Cr-3.4Mo-0.25Zr-0.005B, weight percent), was studied in dry air. It is found that it possesses superior oxidation resistance at 1,023 and 1,123 K, compared with other creep-resistant ferritic steels [T91 (modified 9Cr-1Mo, weight percent) and P92 (9Cr-1.8W-0.5Mo, weight percent)]. At the same time, the calculation of the interfacial energies between the -iron and B2-type intermetallics (CoAl, FeAl, and NiAl) has been conducted.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Settings of the NSLS-II BSR magnets for energy interlock

It was determined that for the commissioning purposes energy range of the beam reaching the NSLS-II storage ring (SR) is allowed to be 2 GeV - 3.15 GeV. The Booster to SR (BSR) bends B1 and B2 interlocked at their nominal 3 GeV settings with ± 5% window provide the required “energy filter”. Another scenario of Booster operation suggests extracting the beam from the Booster to the BSR phase 1 line (or dump line). Under these circumstances the bend B2 is turned off. An adequate shielding is planned in BSR phase one line for B1 set within the boundaries of its 2 GeV nominal setting minus 5% and its 3 GeV setting plus 5 %. The goal of this exercise is to find the proper settings of respective bends PS currents, which will realize described interlock.

43 PARTICLE ACCELERATORS↗
DOE OSTI2013

Analysis of Neutron Fluence Monitors for The USU ATR NSUF Project

The USU (Utah State University) Advanced Test Reactor Nation Science User Facility (ATR NSUF) experiments to test the performance of hafnium-aluminum composites were conducted in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL) during cycles 149A through 151A from April 14, 2011, to February 13, 2012. Four sets of two neutron fluence monitor capsules wee irradiated in four different combinations of reactor cycles. The assemblies were irradiated in B2 position of the ATR. Neutron fluence monitors were located at 8 positions in the assemblies. These monitors were previously fabricated at Pacific Northwest National Laboratory (PNNL). After irradiation, the monitors were sent to PNNL for analysis. The measured activation rates were used to adjust the neutron spectra at each location in the assemblies to determine the best fit to the neutron fluence spectra. Radiation damage (dpa) calculations were performed at all locations using the adjusted neutron spectra. The report was revised after receipt of corrected irradiation history for Cycle 149A. A plot of the fast neutron flux as a function of height in the B2 position was also added to the report.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Path to Automated Validation of ENDF/B-VIII.1 [Slides]

We need to expand the variety of applications to rigorously test libraries. Advanced reactors: – Decreasing reactivity for 8.1b2 compared to 8.0, some unexpected nuclides causing major differences (F-19, Cr), no clear performance difference when compared to experiment. Depletion RCA: – High impact isotopes closer to 7.1 – Small improvement on average (U-5, Pu-9, BC FPs), worse for Am and Cm. Fuel reactivity: – 8.1b2 is higher reactivity at high burnups than 8.0, but likely under predicting k eff for PWRs at high burnup.

97 MATHEMATICS AND COMPUTING↗