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At least 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Thermally stimulated iron oxide transformations and magnetic behaviour of cerium dioxide/iron oxide reactive sorbents

The present paper is devoted to detailed study of the magnetically separable sorbents based on a cerium dioxide/iron oxide composite annealed at temperatures T{sub a} = 773 K, 873 K, and 973 K. The X-ray diffraction and high resolution transmission electron microscopy are used to determine the phase composition and microstructure morphology. Mössbauer spectroscopy at room (300 K) and low (5 K) temperatures has contributed to more exact identification of iron oxides and their transformations Fe{sub 3}O{sub 4} → γ-Fe{sub 2}O{sub 3} (ε-Fe{sub 2}O{sub 3}) → α-Fe{sub 2}O{sub 3} in dependence on calcination temperature. Different iron oxide phase compositions and grain size distributions influence the magnetic characteristics determined from the room- and low-temperature hysteresis loop measurements. The results are supported by zero-field-cooled and field-cooled magnetization measurements allowing a quantitative estimation of the grain size distribution and its effect on the iron oxide transformations. - Highlights: •Magnetically separable sorbents based on a CeO{sub 2}/Fe{sub 2}O{sub 3} composite were investigated. •Microstructure of sorbents was determined by XRD, TEM and Mössbauer spectroscopy. •Magnetic properties were studied by hysteresis loops at room- and low-temperatures. •Phase transitions of iron oxides with increasing annealing temperature are observed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Solvent-Mediated Formation of Quasi-2D Dion-Jacobson Phases on 3D Perovskites for Inverted Solar Cells Over 23% Efficiency

2D-on-3D (2D/3D) perovskite heterostructures present a promising strategy to realize efficient and stable photovoltaics. However, their applicability in inverted solar cells is limited due to the quantum confinement of the 2D-layer and solvent incompatibilities that disrupt the underlying 3D layer, hampering electron transport at the 2D/3D interface. Herein, solvent-dependent formation dynamics and structural evolution of 2D/3D heterostructures are investigated via in situ X-ray scattering. In this study, it is revealed that solvent interaction with the 3D surface determines the formation sequence and spatial distribution of quasi-2D phases with n = 2–4. Isopropanol (IPA) reconstructs the perovskite into a PbI 2 -rich surface, forming a strata with smaller n first, followed by a thinner substratum of larger n. In contrast, 2,2,2-Trifluoroethanol (TFE) preserves the 3D surface, promoting the formation of uniformly distributed larger n domains first, and smaller n last. Leveraging these insights, Dion–Jacobson perovskites are used with superior charge transport properties and structural robustness to fabricate 2D/3D heterostructures dominated by n ≥ 3 and engineer a favorable energy landscape for electron tunneling. Inverted solar cells based on 3-Aminomethylpyridine and TFE achieve a champion efficiency of 23.60%, with V oc and FF of 1.19 V and 84.5%, respectively, and superior stabilities with t 94 of 960 h under thermal stress.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Power-traffic coordinated operation for bi-peak shaving and bi-ramp smoothing – A hierarchical data-driven approach

The power distribution system and urban transportation system are two networked system bare their own operation constraints, such peak load in power systems and traffic congestion in transportation system. With the increasing number of electrical vehicles and charging/discharging stations, two systems are become tightly coupled. However, to optimize the two systems target using electrical vehicles as decision control variables cannot be easily solved using a uniformed optimization frame work. Thus we propose a hierarchical optimization approach to address this problem, which consists of a higher and a lower level. In the higher level, the power distribution system and urban transportation system are treated together to minimize the social cost. Meanwhile, the electrical vehicles and the charging/discharging stations are treated as customers to minimize their own expenditures. Then, an equilibrium is designed to determine the optimal charging/discharging price. In the lower level, the models of power distribution system and urban transportation system are developed to provide a detailed analysis. Specifically, in power distribution system, the three-phase unbalanced optimal power flow problem is relaxed with the semidefinite relaxation programming, and solved with alternating direction method of multiplier. A dynamic user equilibrium problem is formulated for the urban transportation system. For electrical vehicles, the state of charge is considered to optimize the charging/discharging schedule and reduce the impacts of power distribution systems. We conducted the simulation and numerical analysis using the IEEE 8500-bus distribution system and the Sioux Falls system with about 10,000 cars. The results demonstrate the feasibility and effectiveness of the proposed approach.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2014

SU-D-19A-04: Parameter Characterization of Electron Beam Monte Carlo Phase Space of TrueBeam Linacs

Purpose: For TrueBeam Monte Carlo simulations, Varian does not distribute linac head geometry and material compositions, instead providing a phase space file (PSF) for the users. The PSF has a finite number of particle histories and can have very large file size, yet still contains inherent statistical noises. The purpose of this study is to characterize the electron beam PSF with parameters. Methods: The PSF is a snapshot of all particles' information at a given plane above jaws including type, energy, position, and directions. This study utilized a preliminary TrueBeam PSF, of which validation against measurement is presented in another study. To characterize the PSF, distributions of energy, position, and direction of all particles are analyzed as piece-wise parameterized functions of radius and polar angle. Subsequently, a pseudo PSF was generated based on this characterization. Validation was assessed by directly comparing the true and pseudo PSFs, and by using both PSFs in the down-stream MC simulations (BEAMnrc/DOSXYZnrc) and comparing dose distributions for 3 applicators at 15 MeV. Statistical uncertainty of 4% was limited by the number of histories in the original PSF. Percent depth dose (PDD) and orthogonal (PRF) profiles at various depths were evaluated. Results: Preliminary results showed that this PSF parameterization was accurate, with no visible differences between original and pseudo PSFs except at the edge (6 cm off axis), which did not impact dose distributions in phantom. PDD differences were within 1 mm for R{sub 7} {sub 0}, R{sub 5} {sub 0}, R{sub 3} {sub 0}, and R{sub 1} {sub 0}, and PRF field size and penumbras were within 2 mm. Conclusion: A PSF can be successfully characterized by distributions for energy, position, and direction as parameterized functions of radius and polar angles; this facilitates generating sufficient particles at any statistical precision. Analyses for all other electron energies are under way and results will be included in the presentation.

07 ISOTOPE AND RADIATION SOURCES↗
NASA NTRS1975

High-beta turbulence in two-dimensional magnetohydrodynamics

Incompressible turbulent flows were investigated in the framework of ideal magnetohydrodynamics. Equilibrium canonical distributions are determined in a phase whose coordinates are the real and imaginary parts of the Fourier coefficients for the field variables. The magnetic field and fluid velocity have variable x and y components, and all field quantities are independent of z. Three constants of the motion are found which survive the truncation in Fourier space and permit the construction of canonical distributions with three independent temperatures. Spectral densities are calculated. One of the more novel physical effects is the appearance of macroscopic structures involving long wavelength, self-generated, magnetic fields ("magnetic islands"). In the presence of finite dissipation, energy cascades to higher wave numbers can be accompanied by vector potential cascades to lower wave numbers, in much the same way that in the fluid dynamic case, energy cascades to lower wave numbers accompany entropy cascades to higher wave numbers.

Fyfe, D.↗
DOE OSTI2017

The O{sub 2} A-Band in the Fluxes and Polarization of Starlight Reflected by Earth-Like Exoplanets

Earth-like, potentially habitable exoplanets are prime targets in the search for extraterrestrial life. Information about their atmospheres and surfaces can be derived by analyzing the light of the parent star reflected by the planet. We investigate the influence of the surface albedo A {sub s}, the optical thickness b {sub cloud}, the altitude of water clouds, and the mixing ratio of biosignature O{sub 2} on the strength of the O{sub 2} A-band (around 760 nm) in the flux and polarization spectra of starlight reflected by Earth-like exoplanets. Our computations for horizontally homogeneous planets show that small mixing ratios ( η < 0.4) will yield moderately deep bands in flux and moderate-to-small band strengths in polarization, and that clouds will usually decrease the band depth in flux and the band strength in polarization. However, cloud influence will be strongly dependent on properties such as optical thickness, top altitude, particle phase, coverage fraction, and horizontal distribution. Depending on the surface albedo and cloud properties, different O{sub 2} mixing ratios η can give similar absorption-band depths in flux and band strengths in polarization, especially if the clouds have moderate-to-high optical thicknesses. Measuring both the flux and the polarization is essential to reduce the degeneracies, although it will not solve them, especially not for horizontally inhomogeneous planets. Observations at a wide range of phase angles and with a high temporal resolution could help to derive cloud properties and, once those are known, the mixing ratio of O{sub 2} or any other absorbing gas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Clinical analysis of the approximate, 3-dimensional, biological effective dose equation in multiphase treatment plans

A multiphase, approximate biological effective dose (BED{sub A}) equation was introduced because most treatment planning systems (TPS) are incapable of calculating the true BED (BED{sub T}). This work investigates the accuracy and precision of the multiphase BED{sub A} relative to the BED{sub T} in clinical cases. Ten patients with head and neck cancer and 10 patients with prostate cancer were studied using their treatment plans from Pinnacle{sup 3} 9.2 (Philips Medical, Fitchburg, WI). The organs at risk (OARs) that were studied are the normal brain, left and right optic nerves, optic chiasm, spinal cord, brainstem, bladder, and rectum. BED{sub A} and BED{sub T} distributions were calculated using MATLAB 2010b (MathWorks, Natick, MA) and analyzed on a voxel basis for percent error, percent error volume histograms (PEVHs), Pearson correlation coefficient, and Bland-Altman analysis. The maximum BED values that were calculated using the BED{sub A} and BED{sub T} methods were also analyzed. BED{sub A} was found to always underestimate BED{sub T}. The accuracy and precision of BED{sub A} distributions varied between the organs: for optic chiasm and brainstem, 50% of the patients had an overall BED{sub A} percent error of A percent error of A percent error of A distributions had maximum errors ranging from 2% to 11%, with the 11% error occurring for bladder. BED{sub A} produced much more accurate maximum BED values with adjacent organs such as normal brain, bladder, and rectum. This study has shown that BED{sub A} can calculate BED distributions with acceptable accuracy under certain circumstances. However, its consistency and accuracy strongly depend on the dose distributions of the different treatment phases. One should be cautious when using BED{sub A}.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS1996

Wall Shear Stress, Wall Pressure and Near Wall Velocity Field Relationships in a Whirling Annular Seal

The mean and phase averaged pressure and wall shear stress distributions were measured on the stator wall of a 50% eccentric annular seal which was whirling in a circular orbit at the same speed as the shaft rotation. The shear stresses were measured using flush mounted hot-film probes. Four different operating conditions were considered consisting of Reynolds numbers of 12,000 and 24,000 and Taylor numbers of 3,300 and 6,600. At each of the operating conditions the axial distribution (from Z/L = -0.2 to 1.2) of the mean pressure, shear stress magnitude, and shear stress direction on the stator wall were measured. Also measured were the phase averaged pressure and shear stress. These data were combined to calculate the force distributions along the seal length. Integration of the force distributions result in the net forces and moments generated by the pressure and shear stresses. The flow field inside the seal operating at a Reynolds number of 24,000 and a Taylor number of 6,600 has been measured using a 3-D laser Doppler anemometer system. Phase averaged wall pressure and wall shear stress are presented along with phase averaged mean velocity and turbulence kinetic energy distributions located 0.16c from the stator wall where c is the seal clearance. The relationships between the velocity, turbulence, wall pressure and wall shear stress are very complex and do not follow simple bulk flow predictions.

Morrison, Gerald L.↗
DOE OSTI2015

Probing the early stages of salt nucleation—Experimental and theoretical investigations of sodium/potassium thiocyanate cluster anions

Due to the fast solvent evaporation in electrospray ionization (ESI), the concentration of initially dilute electrolyte solutions rapidly increases to afford the formation of supersaturated droplets and generation of various pristine anhydrous salt clusters in the gas phase. The size, composition, and charge distributions of these clusters, in principle, witness the nucleation evolution in solutions. Herein, we report a microscopic study on the initial stage of nucleation and crystallization of sodium/potassium thiocyanate salt solutions simulated in the ESI process. Singly charged M{sub x}(SCN){sub x+1}{sup −}, doubly charged M{sub y}(SCN){sub y+2}{sup 2−} (M = Na, K), and triply charged K{sub z}(SCN){sub z+3}{sup 3−} anion clusters (x, y, and z stand for the number of alkali atoms in the singly, doubly, and triply charged clusters, respectively) were produced via electrospray of the corresponding salt solutions and were characterized by negative ion photoelectron spectroscopy (NIPES). The vertical detachment energies (VDEs) of these sodium/potassium thiocyanate cluster anions were obtained, and theoretical calculations were carried out for the sodium thiocyanate clusters in assisting spectral identification. The measured VDEs of singly charged anions M{sub x}(SCN){sub x+1}{sup −} (M = Na and K) demonstrate that they are superhalogen anions. The existence of doubly charged anions M{sub y}(SCN){sub y+2}{sup 2−} (y = 2x, x ≥ 4 and 3 for M = Na and K, respectively) and triply charged anions K{sub z}(SCN){sub z+3}{sup 3−} (z = 3x, x ≥ 6) was initially discovered from the photoelectron spectra for those singly charged anions of M{sub x}(SCN){sub x+1}{sup −} with the same mass-to-charge ratio (m/z), and later independently confirmed by the observation of their distinct mass spectral distributions and by taking their NIPE spectra for those pure multiply charged anions with their m/z different from the singly charged species. For large clusters, multiply charged clusters were found to become preferred, but at higher temperatures, those multiply charged clusters were suppressed. The series of anion clusters investigated here range from molecular-like M{sub 1}(SCN){sub 2}{sup −} to nano-sized K{sub 22}(SCN){sub 25}{sup 3−}, providing a vivid molecular-level growth pattern reflecting the initial salt nucleation process.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Creation of Multi-Principal Element Alloy NiCoCr Nanostructures via Nanosecond Laser-Induced Dewetting

The multi-principal element alloy nanoparticles (MPEA NPs), a new class of nanomaterials, present a highly rewarding opportunity to explore new or vastly different functional properties than the traditional mono/bi/multimetallic nanostructures due to their unique characteristics of atomic-level homogeneous mixing of constituent elements in the nanoconfinements. Here, in this paper, the successful creation of NiCoCr nanoparticles, a well-known MPEA system is reported, using ultrafast nanosecond laser-induced dewetting of alloy thin films. Nanoparticle formation occurs by spontaneously breaking the energetically unstable thin films in a melt state under laser-induced hydrodynamic instability and subsequently accumulating in a droplet shape via surface energy minimization. While NiCoCr alloy shows a stark contrast in physical properties compared to individual metallic constituents, i.e., Ni, Co, and Cr, yet the transient nature of the laser-driven process facilitates a homogeneous distribution of the constituents (Ni, Co, and Cr) in the nanoparticles. Using high-resolution chemical analysis and scanning nanodiffraction, the environmental stability and grain arrangement in the nanoparticles are further investigated. Thermal transport simulations reveal that the ultrashort (≈100 ns) melt-state lifetime of NiCoCr during the dewetting event helps retain the constituent elements in a single-phase solid solution with homogenous distribution and opens the pathway to create the unique MPEA nanoparticles with laser-induced dewetting process.

36 MATERIALS SCIENCE↗
NASA NTRS2018

Microscale Fracture Testing of HfO2-Si Environmental Barrier Coatings

Environmental barrier coatings (EBCs) play a vital role in protecting advanced turbine components constructed from ceramic matrix composites. EBC performance is evaluated based on many factors such as mechanical and thermal properties and chemical stability. This study focuses on the mechanical properties of individual phases within a HfO2-Si EBC through the combined use of chevron-notched microcantilevers and finite element modeling. The Si- and HfO2-rich phases were found to have fracture toughness K(sub IC) values of 1.36+/-0.07 MPa·m1/2 and 1.99+/-0.36 MPa·m1/2, respectively. Despite irregular notch geometry, calculated K(sub IC) values agreed reasonably with literature values of monolithic samples for the respective phases. The relatively large scatter in the HfO2-rich samples is attributed to heterogeneity in fracture feature size and distribution of the HfO2 and HfSiO4 phases. Comparisons with bulk single-edge V-notched beams suggest bulk behavior is dictated by the fracture behavior of the Sirich phase with no contribution from the HfO2-rich phase.

Robertson, Andrew L.↗
DOE OSTI2021

Supercooled Liquid Water Detection Capabilities from Ka-Band Doppler Profiling Radars: Moment-Based Algorithm Formulation and Assessment

The occurrence of supercooled liquid water in mixed-phase cloud (MPC) affects their cloud microphysical and radiative properties. The prevalence of MPCs in the mid- and high latitudes translates these effects to significant contributions to Earth’s radiative balance and hydrological cycle. The current study develops and assesses a radar-only, moment-based phase partition technique for the demarcation of supercooled liquid water volumes in arctic, MPC conditions. The study utilizes observations from the Ka band profiling radar, the collocated high spectral resolution lidar, and ambient temperature profiles from radio sounding deployments following a statistical analysis of 5.5 years of data (January 2014–May 2019) from the Atmospheric Radiation Measurement observatory at the North Slope of Alaska. The ice/liquid phase partition occurs via a per-pixel, neighborhood-dependent algorithm based on the premise that the partitioning can be deduced by examining the mean values of locally sampled probability distributions of radar-based observables and then compare those against the means of climatologically derived, per-phase probability distributions. Analyzed radar observables include linear depolarization ratio (LDR), spectral width, and vertical gradients of reflectivity factor and radial velocity corrected for vertical air motion. Results highlight that the optimal supercooled liquid water detection skill levels are realized for the radar variable combination of spectral width and reflectivity vertical gradient, suggesting that radar-based polarimetry, in the absence of full LDR spectra, is not as critical as Doppler capabilities. The cloud phase masking technique is proven particularly reliable when applied to cloud tops with an Equitable Threat Score (ETS) of 65%; the detection of embedded supercooled layers remains much more uncertain (ETS = 27%).

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2019

Investigating the History of Aubrites Using X-Ray Computed Tomography and Bulk Partition Coefficients

The aubrites are a unique group of differentiated meteorites that formed on parent bodies with oxygen fugacities (ƒO2) from ~2 to ~6 log units below the iron-wustite buffer. At these highly reduced condi- tions, elements deviate from the geochemical behavior exhibited at terrestrial ƒO2, and may form FeO-poor silicates, Si-bearing metals, and exotic sulfides. Geochemical examinations of aubrites, such as mineral major-element compositions, bulk-rock compositions, O isotopes, and crystallization ages, are crucial to understand their formation and evolution at extreme ƒO2 conditions. In this study, we determine partitioning relationships of elements between bulk silicate, sulfide, and metal phases within aubrites, and compare the results to partition coefficients determined from petrologic experiments run under mercurian conditions. While previous studies have described the petrology and 2D modal abundances of aubrites, this work provides the first 3D view of aubritic mineralogies, which are com- pared to the available 2D data. Constraints of 3D modal abundances will increase the accuracy of computed bulk distribution coefficients; therefore, 3D scans of aubrite samples are imperative. We utilize X-ray computed tomogra- phy (XCT) to non-destructively analyze the distribution and abundances of mineral phases in aubrites and locate composite clasts of sulfide grains for future analysis.

Wilbur, Z. E.↗
DOE OSTI2025

Linewidth narrowing and wideband frequency modulation of a DBR laser

We present a scheme to phase-lock a 240 mW, 852 nm distributed Bragg reflector (DBR) laser to a fixed-frequency narrow-linewidth laser with a rapidly tunable frequency offset near 9 GHz. The phase-lock is accomplished by electronic feedback on the beatnote between the two lasers. The frequency offset can be swept 200 MHz in 300 us, limited by the feedback loop bandwidth, allowing for its use in complex cooling and state preparation schemes needed in atomic physics experiments. Here, we find that the phase-lock reduces the linewidth of the DBR laser below its natural linewidth of ~400 kHz to ~100 kHz

47 OTHER INSTRUMENTATION↗
NASA NTRS1982

Effects of cobalt on the microstructure of Udimet 700

Cobalt, a critical and "strategic" alloying element in many superalloys, was systematically substituted by nickel in experimental alloys Udimet 700 containing 0.1, 4.3, 8.6, 12.8 and the standard 17.0 wt.% cobalt. Electrolytic and chemical extraction techniques, X-ray diffraction, scanning electron and optical microscopy were used for the microstructural studies. The total weight fraction of gamma' was not significantly affected by the cobalt content, although a difference in the size and quantities of the primary and secondary gamma' phases was apparent. The lattice parameters of the gamma' were found to increase with increasing cobalt content while the lattice mismatch between the gamma matrix and gamma' phases decreased. Other significant effects of cobalt on the weight fraction, distribution and formation of the carbide and boride phases as well as the relative stability of the experimental alloys during long-time aging are also discussed.

Engel, M. A.↗
DOE OSTI2013

A late-time flattening of light curves in gamma-ray burst afterglows

The afterglow emission from gamma-ray bursts (GRBs) is usually interpreted as synchrotron radiation from relativistic electrons accelerated at the GRB external shock. We investigate the temporal decay of the afterglow emission at late times, when the bulk of the shock-accelerated electrons are non-relativistic (the 'deep Newtonian phase', as denoted by Huang and Cheng). We assume that the electron spectrum in the deep Newtonian phase is a power-law distribution in momentum with slope p, as dictated by the theory of Fermi acceleration in non-relativistic shocks. For a uniform circumburst medium, the deep Newtonian phase begins at t{sub DN}∼3 ϵ{sub e,−1}{sup 5/6}t{sub ST}, where t {sub ST} marks the transition of the blast wave to the non-relativistic, spherically symmetric Sedov-Taylor (ST) solution, and ε {sub e} = 0.1 ε {sub e,–1} quantifies the amount of shock energy transferred to the electrons. For typical parameters, the deep Newtonian stage starts ∼0.5 to several years after the GRB. The radio flux in this phase decays as F {sub ν}∝t {sup –3(p+1)/10}∝t {sup –(0.9÷1.2)}, for a power-law slope 2 < p < 3. This is shallower than the scaling F {sub ν}∝t {sup –3(5p–7)/10}∝t {sup –(0.9÷2.4)} derived by Frail et al., which only applies if the GRB shock is non-relativistic, but the electron distribution still peaks at ultra-relativistic energies (a regime that is relevant for a narrow time interval, and only if t {sub DN} ≳ t {sub ST}, namely, ε {sub e} ≳ 0.03). We discuss how the deep Newtonian phase can be reliably used for GRB calorimetry, and we comment on the good detection prospects of trans-relativistic blast waves at 0.1÷10 GHz with the Karl G. Jansky Very Large Array and LOw-Frequency ARray.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2019

A New Look at Aubrites: Investigating 3D Modal Mineralogy with X-Ray Computed Tomography

The aubrites (approximately 30 known meteorites) are a unique group of differentiated meteorites that formed on asteroids with oxygen fugacities (ƒO2) from approximately 2 to approximately 6 log units below the iron-wustite buffer. At these highly reduced conditions, elements deviate from the geochemical behavior exhibited at terrestrial ƒO2, forming FeO-poor silicates and exotic sulfides. While previous studies have described the petrology and 2D modal abundances of aubrites, this work investigates the 3D modal mineralogies of silicate, metal, and sulfide phases in aubrite samples, which are then compared to the available 2D data. In addition to 3D modal mineralogies, we have examined the geochemistry of fourteen aubrites, including mineral major-element compositions, bulk-rock compositions, and oxygen isotopic compositions to understand their formation and evolution at extreme ƒO2 conditions. We utilize X-ray computed tomography (XCT) to non-destructively analyze the distribution and abundances of mineral phases in aubrites and locate composite clasts of sulfide grains for future analytical study. In order to better constrain elemental behavior under reduced conditions, we specifically target minerals phases that comprise moderately volatile elements (i.e. oldhamite [CaS], caswellsilverite [NaCrS2] and djerfisherite [K6Na(Fe,Cu,Ni)25S26Cl]) as it has been shown that their geochemical behavior changes as a function of ƒO2. Currently, we have produced 3D scans of the Norton County aubrite. The results of the XCT data have allowed for the determination of the abundances of silicate groundmass (i.e., enstatite, forsterite, albite, and diopside), light (based on electron density) sulfides (i.e. alabandite [MnS] and daubréelite [FeCr2S4]), heavy (based on electron density) sulfides (i.e., troilite [FeS]), and Fe,Ni metal by segmenting a density histogram in Volume Graphics Studio software. XCT scans of additional aubrites are underway. By combining the 3D representation of the exotic phases found in aubrites with existing 2D characterizations, we are able to better determine modal abundances. By integrating 3D and 2D modal abundances and geochemistry, we can ultimately better constrain aubrite petrogenesis and elemental partitioning under reduced conditions. Furthermore, application of this new 3D approach offers the opportunity to identify and select clasts for future study prior to cutting the sample, which will minimize sample loss of this precious material.

Wilbur, Zoe↗
DOE OSTI2018

Comprehending the occupying preference of manganese substitution in crystalline cement clinker phases: A theoretical study

Highlights: • The element distributions of manganese in clinker are successfully predicted by atomic simulations. • Occupying preference of Mn in clinker follows the ''electronic properties matching'' principle. - Abstract: Understanding the dopant behavior in cement clinker has been an important issue due to the increasing use of alternative fuels and secondary raw materials for cement manufacturing following the rising demand for reduction of CO{sub 2} emissions and energy consumption. In this work, state-of-the-art ab initio calculations have been employed to systematically investigate manganese (Mn) doping mechanism in four dominant clinker phases. Corresponding experimental studies are incorporated to verify simulated results. A conspicuous preference of Mn for occupying the Fe site in ferrite is found based on formation energy analyses, which is in accord with our experiments and vast literatures. More in-depth analyses indicate the Mn doping mechanism follows the ''electronic structure matching'' principle, which influences the stability of doped structures by inducing localized coordination distortions. The work provides a fundamental perspective to investigate doped clinker, which facilitates the searching for other doping species, thereby designing steerable doping-enhanced cement.

36 MATERIALS SCIENCE↗