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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Local structure orders and glass forming ability of Ni-Nb liquids

In this paper, ab initio molecular dynamics simulations were performed to study the atomistic structures of Ni 48 Nb 52 , Ni 59.5 Nb 40.5 and Ni 75 Nb 25 liquids near their melting temperatures. It is found that the total coordination number only changes slightly across the compositions. However, there is significant difference in the chemical ordering. The Cluster Alignment method was used to identify the dominant local structure motifs. It is found that distorted and perfect icosahedral clusters are the most popular motifs around Ni atoms, while Z14, Z15, and Z16 Frank-Kasper polyhedra are dominant around Nb atoms. Among the three compositions, the eutectic composition (Ni 59.5 Nb 40.5 ) has the largest population of these dominant motifs and the highest degree of five-fold local symmetry. Chemical order in the distorted icosahedral motif is studied and the occupation probability of Nb in the distorted region is found to be much different from other sites. The network formed by distorted and perfect icosahedral clusters and that by the interconnection of the perfect icosahedra, Z14, Z15, and Z16 motifs are the strongest at the eutectic composition. Finally, the high percentage of perfect and distorted icosahedral clusters and their strong network structures in this system (especially around the eutectic composition) correlate well with the excellent glass forming ability in this system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Interfacial antiferromagnetic phase induced two-step magnetization reversal in PbZr 0.52 Ti 0.48 O3/La 0.67 Sr 0.33 MnO 3 superlattices

Artificial multiferroic heterostructures have recently attracted much interests due to the demonstrated magnetoelectric coupling (MEC) and unique functionalities, promising a tantalizing perspective of novel applications in next-generation electronic, memory, sensor, and energy harvesting technologies. Herein, we report a two-step magnetization reversal in PbZr 0.52 Ti 0.48 O 3 /La 0.67 Sr 0.33 MnO 3 (PZT/LSMO) superlattices, which originates from the strongly entangled strain-, ferroelectric (FE)-polarization-, and exchange-dependent effects. Specifically, the preferential occupancy of the in-plane Mn d x 2 -y 2 orbitals is triggered via the collective effects of the large tensile strain and FE polarization, giving rise to an interfacial antiferromagnetic (AFM) layer with strong AFM anisotropy. The strong spin exchange coupling between the AFM layer and the adjacent ferromagnetic (FM) layer facilitates the magnetic stratification of the FM layer, leading to two coercivities, i.e., two-step magnetization reversal. Meanwhile, a sizeable exchange bias (EB) field is induced. The emerged two-step magnetization reversal concomitant with the pronounced EB phenomenon should be a signature of an enhanced MEC in PZT/LSMO superlattices. Finally, our results will stimulate further interests in multiferroic superlattices in applications of multiferroic-based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tetragonal structure and uniaxial magnetic anisotropy in the arc-melted (Ce,Zr) 2 (Fe,M) 17 (M = Mo, W, Co) alloys

The tetragonal ThMn 12 -type structure is stabilized in (Ce 1-x Zr x ) 2 T 16 M (x = 0.2 – 0.3; T = Fe or Fe/Co, M = Mo or W) arc-melted alloys. Approximately 5 at% of Mo or W admixture is sufficient to transform the hexagonal Th 2 Ni 17 -type structure of (Ce 1-x Zr x ) 2 Fe 17 into the tetragonal ThMn 12 -type structure of nearly single-phase (Ce 1-x Zr x ) 2 Fe 16 M and/or (Ce 1-x Zr x ) 2 Fe 15 CoM bulk alloys. X-ray Rietveld refinements reveal that Zr and Mo (W) substitute different sites in the tetragonal crystal structure. Zirconium preferentially replaces Ce, whereas Mo (W) substitutes Fe. At room temperature, the tetragonal phases exhibit strong ferromagnetism and a uniaxial magneto-crystalline anisotropy with anisotropy fields of 15 – 17 kOe. These materials possess room-temperature saturation magnetizations of 95 – 105 emu/g and Curie temperature of 420 – 505 K. At some concentrations, concurrent Zr and Mo (W) site occupancy facilitates 1:12 structure formation in bulk alloys with minimal presence of non-magnetic element in the Fe sublattice, thus securing the highest known magnetic moment per Fe atom (∼ 1.37 µ B ) in this type of materials. The intrinsic magnetic characteristics, as well as the absence of critical rare earths (RE), make these compounds interesting for development as low-cost permanent magnets. In conclusion, small Co additions improve the Curie temperature, especially if combined with W.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetic structure evolution of LiFe 1- x Co x PO 4 olivines upon delithiation

We present a comprehensive study of the nuclear and magnetic structures of the mixed olivine solid solution series LiFe 1-x Co x PO 4 as well as their delithiated counterparts, for metal concentrations x = 0.2 - 0.6. Through neutron powder diffraction studies, we find that the LiFe 1-x Co x PO 4 series orders in the magnetic space group Pnma', consistent with their Li(Fe/Co)PO 4 parent structures. After chemical delithiation using peracetic acid, however, the removal of over 30% of the lithium from the lattice results in a transition from an A y -type to an A x -type antiferromagnetic structure. The magnetic space group consistent with A x antiferromagnetism was found to be Pn'm'a'. Interestingly, magnetic susceptibility measurements of both series reveal that delithiation increases the magnetic transition temperature, T N , from 50 K to 115 K. We find through analysis of the diffraction data that the unit cell parameters change linearly as a function of x; consequently, the exchange pathways between the Fe/Co magnetic cations are affected by the delithiation. Here, we discuss how exchange pathways, metal oxidation states, and d-orbital occupation all contribute to the observed magnetic symmetries and trends in T N in both series.

Antiferromagnet↗
DOE OSTI2021

Structure of a photosystem I-ferredoxin complex from a marine cyanobacterium provides insights into far-red light photoacclimation

Far-red light photoacclimation (FaRLiP) exhibited by some cyanobacteria allows these organisms to use light of the far-red region of the solar spectrum (700 to 800 nm) for photosynthesis. Part of this process includes the replacement of six photosystem I (PSI) subunits with isoforms that confer the binding of chlorophyll (Chl) f molecules that are synthesized by chlorophyll f synthase and that absorb far-red light. However, the exact sites at which Chl f molecules are bound are still challenging to determine. To aid in the identification of Chl fbinding sites, we solved the cryo-EM structure of PSI from far-red light-acclimated cells (FRLPSI) of the cyanobacterium Synechococcus sp. PCC 7335. We identified six sites that bind Chl f with high specificity, and three additional sites that are likely to bind Chl f at lower specificity. All of these binding sites are in the core antenna regions of PSI, and Chl f was not observed among the electron transport cofactors. This structural analysis also reveals both conserved and non-conserved Chl f-binding sites, the latter of which exemplify the diversity in FRL-PSI among species. We found that the FRL-PSI structure also contains a bound soluble ferredoxin, PetF1, at low occupancy, which suggests that ferredoxin binds less transiently than expected according to the canonical view of ferredoxin-binding to facilitate electron transfer. We suggest that this may result from structural changes in FRL-PSI that occur specifically during FaRLiP.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Structure of a dimeric photosystem II complex from a cyanobacterium acclimated to far-red light

Photosystem II (PSII) is the water-splitting enzyme central to oxygenic photosynthesis. To drive water oxidation, light is harvested by accessory pigments, mostly chlorophyll (Chl) a molecules, which absorb visible light (400–700 nm). Some cyanobacteria facultatively acclimate to shaded environments by altering their photosynthetic machinery to additionally absorb far-red light (FRL, 700–800 nm), a process termed far-red light photoacclimation or FaRLiP. During far-red light photoacclimation, FRL-PSII is assembled with FRL-specific isoforms of the subunits PsbA, PsbB, PsbC, PsbD, and PsbH, and some Chl-binding sites contain Chls d or f instead of the usual Chl a. The structure of an apo-FRL-PSII monomer lacking the FRL-specific PsbH subunit has previously been determined, but visualization of the dimeric complex has remained elusive. Here, we report the cryo-EM structure of a dimeric FRL–PSII complex. The site assignments for Chls d and f are consistent with those assigned in the previous apo-FRL-PSII monomeric structure. All sites that bind Chl d or Chl f at high occupancy exhibit a FRL-specific interaction of the formyl moiety of the Chl d or Chl f with the protein environment, which in some cases involves a phenylalanine sidechain. The structure retains the FRL-specific PsbH2 subunit, which appears to alter the energetic landscape of FRL-PSII, redirecting energy transfer from the phycobiliprotein complex to a Chl f molecule bound by PsbB2 that acts as a bridge for energy transfer to the electron transfer chain. Collectively, these observations extend our previous understanding of the structure-function relationship that allows PSII to function using lower energy FRL.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Catalytic site ensembles: A context to reexamine the Langmuir-Hinshelwood kinetic description

The Langmuir-Hinshelwood formalism describes catalytic reactions of Langmuirian surface species under the assumption that all adsorbates are randomly-distributed – enabling adjacency of surface-bound intermediates to be determined solely by coverages of single-site occupants. We demonstrate herein that this approximation is inappropriate even for simple catalytic reactions (e.g. A + A → A 2 ) and manifestly neglects islanding of slowly-consumed species and partitioning of highly-reactive species inherently engendered by ≥ two-site elementary steps (e.g. A*–A* → A 2(g) + *–*). Rigorous description of kinetically-consequential islanding/partitioning phenomena requires explicit description of the coverage and chemical dynamics of all multi-site ensembles. Higher-order, ensemble-specific rate terms identify the particular microscopic events relevant to each ensemble, and, in doing so, reveal that each elementary step (e.g. A (g) adsorption) describes not one event (e.g. A (g) + * → A*) , but a sum over all ensemble-specific paths (e.g. A (g) + *–* → A*–* and A (g) + A*–* → A*–A*). De-convoluting each elementary step into its constituent multi-site paths proffers kinetic detail otherwise inaccessible – enabling (i) identification of rate- and selectivity-determining site ensembles, (ii) calculation of rates and degrees of rate control of ensemble-specific elementary steps, (iii) incorporation of adsorbate surface diffusion, (iv) incorporation of lateral adsorbate interactions, and (v) quantitative description of catalysis of multi-site-occupying intermediates (e.g. *C n H m * species in hydrocarbon (de-)hydrogenation and C-C bond coupling/cleavage reactions) which we demonstrate here is inaccessible to the Langmuir-Hinshelwood formalism even if adsorbate surface diffusion is infinitely-fast.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Analysis and prediction of reaction kinetics using the degree of rate control

“Degree of rate control” (DRC) analysis provides a quantitative approach for analysing the kinetics of multi-step reaction mechanisms that has been widely applied to both heterogeneous and homogeneous catalysis research, as well as electrocatalysis. The DRC of any given transition state or intermediate is defined as a partial derivative such that it approximately equals the fractional increase in net rate to the product of interest per differential decrease in its standard-state free energy for that species (÷RT), holding constant the standard-state free energies of all other transition states and intermediates. Even very complex mechanisms usually have only a few species with non-zero DRCs and are thus the species whose interactions with the catalyst most strongly affect the net rate. These key DRC values thus offer a simple and intuitive route to optimize catalyst materials, especially with the assistance of computational methods like density functional theory (DFT). These high-DRC species are also the species whose energetics must be most accurately measured or calculated to achieve an accurate kinetic model for any reaction mechanism. In simple cases with a single “rate-determining step”, the DRC for its transition state (TS) is + 1. Catalyst-bound intermediates, on the other hand, often have negative DRCs equal to a small integer times their fractional occupancy of catalyst sites. The apparent activation energy equals a weighted average of the standard-state enthalpies (relative to reactants) of all the species (intermediates, transition states and products) in the reaction mechanism, each weighted by its DRC (+RT). It has been shown that the apparent transfer coefficient in electrocatalysis, an inverted form of the Tafel slope, is a weighted average of the number of electrons transferred to generate each intermediate or product species in the mechanism, weighted again by the DRC. Quantitative analysis of kinetic isotope effects (KIEs, or the ratio of net rates for different reactant isotopes) in complex mechanisms has shown that the logarithm of the KIE equals the weighted average over all species in the mechanism of the difference between the two isotopes in their standard-state free energies (÷RT), again weighted by the DRC. The reaction orders with respect to fluid-phase concentrations of reactants, products and intermediates have also been proven to be directly related to DRCs. Thus, there are numerous experimental observables which equate to short linear combinations of DRCs, so that combinations of experimental measurements might provide access to DRC values. Since its invention for transition states in 1994 and its generalization to include intermediates in 2009, the DRC has thus far mainly been calculated for microkinetic models based either entirely on DFT or on DFT with the key energies (i.e., those for high-DRC species) being fine-tuned to match experiments. The relationships summarized in this work provide new opportunities for using experiments earlier in the development and optimization of microkinetic models that require input from computational catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Synthesis and properties of titanomagnetite (Fe3-xTixO4) nanoparticles: A tunable solid-state Fe(II/III) redox system

Titanomagnetite (Fe3-xTixO4) nanoparticles were synthesized by room temperature aqueous precipitation, in which Ti(IV) replaces Fe(III) and is charge compensated by conversion of Fe(III) to Fe(II) in the unit cell. A comprehensive suite of tools was used to probe composition, structure, and magnetic properties down to site-occupancy level, emphasizing distribution and accessibility of Fe(II) as a function of x. Synthesis of nanoparticles in the range 0 ≤ x ≤ 0.6 was attempted; Ti, total Fe and Fe(II) content were verified by chemical analysis. TEM indicated homogeneous spherical 10 12 nm particles. μ-XRD and Mössbauer spectroscopy on anoxic aqueous suspensions verified the inverse spinel structure and Ti(IV) incorporation in the unit cell up to x ≤ 0.38, based on Fe(II)/Fe(III) ratio deduced from the unit cell edge and Mössbauer spectra. Nanoparticles with a higher value of x possessed a minor amorphous secondary Fe(II)/Ti(IV) phase. XANES/EXAFS indicated Ti(IV) incorporation in the octahedral sublattice (B-site) and proportional increases in Fe(II)/Fe(III) ratio. XA/XMCD indicate these increases arise from increasing B-site Fe(II), and that these charge-balancing equivalents segregate to those B-sites near particle surfaces. Dissolution studies showed that this segregation persists after release of Fe(II) into solution, in amounts systematically proportional to x and thus the Fe(II)/Fe(III) ratio. A mechanistic reaction model was developed entailing mobile B-site Fe(II) supplying a highly interactive surface phase that undergoes interfacial electron transfer with oxidants in solution, sustained by outward Fe(II) migration from particle interiors and concurrent inward migration of charge-balancing cationic vacancies in a ratio of 3:1.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2022

Building energy efficiency and load flexibility optimization using phase change materials under futuristic grid scenario

This work investigates the energy savings and load flexibility capacity of phase change material (PCM) integrated into building envelope under a future energy generation scenario, where 80% of the energy load comes from renewable sources. Using community-scale modeling, we first determine the net thermal storage required to fully manage the demand variability at a utility grid, and then using whole-building simulations we optimize operating parameters - such as PCM thickness, latent heat, interior setpoint profile, PCM distribution, and heat transfer coefficient - to determine the optimal conditions required for maximum energy reduction and load flexibility without compromising occupants' thermal comfort. The optimal PCM-integrated envelope proposed in this study can provide annual load flexibility up to 33.6% and annual energy savings up to 10.8% in a lightweight residential building located in Baltimore, MD. This study is relevant given the increasing contributions of renewable energy in the total energy generation mix, leading to a significant time-imbalance between peak energy demand and peak energy production. While thermal energy storage using PCM is a recognized technique, there is no known prior study dedicated to examining the thermal performance of PCM-integrated envelope under future energy generation scenarios. This study bridges the research gap by investigating a practical way to implement PCMs in the buildings and maximize the energy efficiency as well as load flexibility related benefits.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

Boltzmann equation solver adapted to emergent chemical non-equilibrium

We present a novel method to solve the spatially homogeneous and isotropic relativistic Boltzmann equation. We employ a basis set of orthogonal polynomials dynamically adapted to allow for emergence of chemical non-equilibrium. Two time dependent parameters characterize the set of orthogonal polynomials, the effective temperature T(t) and phase space occupation factor ϒ(t). In this first paper we address (effectively) massless fermions and derive dynamical equations for T(t) and ϒ(t) such that the zeroth order term of the basis alone captures the particle number density and energy density of each particle distribution. We validate our method and illustrate the reduced computational cost and the ability to easily represent final state chemical non-equilibrium by studying a model problem that is motivated by the physics of the neutrino freeze-out processes in the early Universe, where the essential physical characteristics include reheating from another disappearing particle component (e{sup ±}-annihilation)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Mercury-Impacted Scrap Metal: Source and Nature of the Mercury

The reuse and recycling of industrial solid wastes such as scrap metal is supported and encouraged both internationally and domestically, especially when such wastes can be used as substitutes for raw material. However, scrap metal processing facilities, such as mini-mills, have been identified as a source of mercury (Hg) emissions in the United States. This research aims to better define some of the key issues related to the source and nature of mercury in the scrap metal waste stream. Overall, it is difficult to pinpoint the key mercury sources feeding into scrap metal recycling facilities, quantify their associated mercury concentrations, or determine which chemical forms are most significant. Potential sources of mercury in scrap metal include mercury switches from discarded vehicles, electronic-based scrap from household appliances and related industrial systems, and Hg-impacted scrap metal from the oil and gas industry. The form of mercury associated with scrap metal varies and depends on the source type. The specific amount of mercury that can be adsorbed and retained by steel appears to be a function of both metallurgical and environmental factors. In general, the longer the steel is in contact with a fluid or condensate that contains measurable concentrations of elemental mercury, the greater the potential for mercury accumulation in that steel. Most mercury compounds are thermally unstable at elevated temperatures (i.e., above 350°C). As such, the mercury associated with impacted scrap is expected to be volatilized out of the metal when it is heated during processing (e.g., shredding or torch cutting) or melted in a furnace. This release of fugitive gas (Hg vapor) and particulates, as well as Hg-impacted bag-house dust and control filters, could potentially pose an occupational exposure risk to workers at a scrap metal processing facility. Thus, identifying and characterizing the key sources of Hg-impacted scrap, and understanding the nature and extent of associated releases, represent a practical research need that is essential for improving the environmental management of Hg-impacted scrap and assessing measures to protect workers from potential health and safety hazards that might be posed by mercury and Hg-impacted scrap.

mercury↗
DOE OSTI2012

Structural and kinetic study of phase transitions in LaYSi{sub 2}O{sub 7}.

Phase transitions in LaYSi{sub 2}O{sub 7} have been investigated as a function of temperature using XRD, NMR and TEM. Previously described empirical crystal structure guidelines based on average cation radius in rare-earth RE{sub 2}Si{sub 2}O{sub 7}-type disilicates predict a stable tetragonal A-LaYSi{sub 2}O{sub 7} polymorph at temperatures below 1500 C. This study demonstrates that A-LaYSi{sub 2}O{sub 7} is not thermodynamically stable at these temperatures and suggests that guidelines based on average cation size do not accurately describe the equilibrium behaviour of this silicate system. The A to G-type polymorph transition is extremely sluggish; complete transformation requires {approx}250 h at 1200 C, and more than 3 weeks of calcination at 1100 C. This observation is important when this type of material is used as environmental barrier coating (EBC) of advanced ceramics. Analysis of XRD and TEM data reveal complete substitution of Y and La on the rare-earth cation sites in both LaYSi{sub 2}O{sub 7} polymorphs, but indicate preferential site occupancies in the G-type polymorph.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A generic scenario analysis of end-of-life plastic management: Chemical additives

Plastic growing demand and the increment in global plastics production have raised the number of spent plastics, out of which over 90% are either landfilled or incinerated. Both methods for handling spent plastics are susceptible to releasing toxic substances, damaging air, water, soil, organisms, and public health. Improvements to the existing infrastructure for plastics management are needed to limit chemical additive release and exposure resulting from the end-of-life (EoL) stage. This article analyzes the current plastic waste management infrastructure and identifies chemical additive releases through a material flow analysis. Additionally, we performed a facility-level generic scenario analysis of the current U.S. EoL stage of plastic additives to track and estimate their potential migration, releases, and occupational exposure. Potential scenarios were analyzed through sensitivity analysis to examine the merit of increasing recycling rates, using chemical recycling, and implementing additive extraction post-recycling. Our analyses identified that the current state of plastic EoL management possesses high mass flow intensity toward incineration and landfilling. Although maximizing the plastic recycling rate is a reasonably straightforward goal for enhancing material circularity, the conventional mechanical recycling method requires improvement because major chemical additive release and contamination routes act as obstacles to achieving high-quality plastics for future reuse and should be mitigated through chemical recycling and additive extraction. In conclusion, the potential hazards and risks identified in this research create an opportunity to design a safer closed-loop plastic recycling infrastructure to handle additives strategically and support sustainable materials management efforts to transform the US plastic economy from linear to circular.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2013

Three-Dimensional Structure and Biophysical Characterization of Staphylococcus aureus Cell Surface Antigen-Manganese Transporter MntC

MntC is a metal-binding protein component of the Mn 2 + -specific mntABC transporter from the pathogen Staphylococcus aureus. The protein is expressed during the early stages of infection and was proven to be effective at reducing both S. aureus and Staphylococcus epidermidis infections in a murine animal model when used as a vaccine antigen. MntC is currently being tested in human clinical trials as a component of a multiantigen vaccine for the prevention of S. aureus infections. To better understand the biological function of MntC, we are providing structural and biophysical characterization of the protein in this work. The three-dimensional structure of the protein was solved by X-ray crystallography at 2.2 Å resolution and suggests two potential metal binding modes, which may lead to reversible as well as irreversible metal binding. Precise Mn 2 + -binding affinity of the protein was determined from the isothermal titration calorimetry experiments using a competition approach. Differential scanning calorimetry experiments confirmed that divalent metals can indeed bind to MntC reversibly as well as irreversibly. Finally, Mn 2 + -induced structural and dynamics changes have been characterized using spectroscopic methods and deuterium–hydrogen exchange mass spectroscopy. Results of the experiments show that these changes are minimal and are largely restricted to the structural elements involved in metal coordination. Therefore, it is unlikely that antibody binding to this antigen will be affected by the occupancy of the metal-binding site by Mn 2 + .

Gribenko, Alexey↗
DOE OSTI2018

Use of Online Media for Professional Development Amongst Medical Radiation Practitioners in Australia and Canada

Online media allows access to professional development (PD) regardless of geographical location and has the potential to provide equitable, immediate and quality PD. Online media includes online information and social media. The purpose of this mixed methods research study was to investigate the perceptions and use of online media for PD amongst medical radiation practitioners within Australia and Canada. An online survey was circulated to members of the Canadian Association of Medical Radiation Technologists (CAMRT) and the Australian Society of Medical Imaging and Radiation Therapy (ASMIRT). The survey collected data within three domains: current use, satisfaction of use, and future use. A four point Likert scale was used for both satisfaction with the online platform and frequency of use. Two hundred and thirty-nine responses were collected. Results indicated that the online mechanisms most frequently used by respondents for PD were Google, self-directed learning, and intranet. A correlating degree of satisfaction was indicated with the use of these platforms. The least used online media for PD were social media platforms including health related blogs, LinkedIn, Twitter, health related and professional applications, Facebook, and online journal clubs. Online media is well suited to PD for medical radiation practitioners. The platforms that are preferred offer speed and ease of access regardless of geographical location or occupation. Whilst inherent risks and instances of unprofessional online behaviour are acknowledged, Australian and Canadian practitioners are keen to learn what social media PD opportunities exist. Findings indicate that radiation therapists are more receptive to explore new social media platforms and tools than are radiographers. There is an opportunity to incorporate formal PD for medical radiation practitioners within recognised social media platforms.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2013

Theory of magnetic enhancement in strontium hexaferrite through Zn-Sn pair substitution

We study the site occupancy and magnetic properties of Zn-Sn substituted M-type Sr-hexaferrite SrFe12-x(Zn0.5Sn0.5)(x)O-19 with x=1 using first-principles total-energy calculations. We find that in the lowest-energy configuration Zn2+ and Sn4+ ions preferentially occupy the 4f(1) and 4f(2) sites, respectively, in contrast to the model previously suggested by Ghasemi et al. [J. Appl. Phys, 107, 09A734 (2010)], where Zn2+ and Sn4+ ions occupy the 2b and 4f(2) sites. Density-functional theory calculations show that our model has a lower total energy by more than 0.2 eV per unit cell compared to Ghasemi's model. More importantly, the latter does not show an increase in saturation magnetization (M-s) compared to the pure M-type Sr-hexaferrite, in disagreement with the experiment. On the other hand, our model correctly predicts a rapid increase in M-s as well as a decrease in magnetic anisotropy compared to the pure M-type Sr-hexaferrite, consistent with experimental measurements. (c) 2013 Elsevier B.V. All rights reserved.

Liyanage, LSI↗
DOE OSTI2019

Lattice-driven magnetic transitions in Al(Fe,T) 2 X 2 compounds

Systematic trends connect detailed composition, lattice parameters and magnetic transition temperatures in the ferromagnetic intermetallic compound AlT 2 X 2 with the Mn 2 AlB 2 -type crystal structure, where T = Mn, Fe, Ni, Co and X = B, C. Data were derived from both literature reports and from experiments performed on synthesized samples (T=(Fe 1–x Ni x ) 2 , x = 0, 0.05, 0.1; X = (B 0.9 C 0.1 ) 2 ). It is observed that compositional variation alters specific bonds responsible for the magnetic phase transition response, which ranges from 200 K ≤ T t ≤ 310 K. Elemental composition that provides changes in the c-axis length and the associated (T-T) c-axis interatomic distance contribute the largest bonding effects to magnetic phase transition temperature T t , alterations. Altogether, these results are attributed to the dependence of T t on the specifics of the Fe sublattice occupancy, electronic state and T-T bonding. In contrast, T t is found to be largely independent of the (b/a) axial ratios and the associated (T-X) b-axis /(T-X) (ac)-plane interatomic distance ratios, indicating that interatomic interactions along the a-axis have little effect on the T t .

36 MATERIALS SCIENCE↗