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NASA NTRS2005

Ferrocene Containing Copolymers with Improved Electrostatic Dissipation Properties for Advanced Applications

Electrostatic dissipative polymers are used for a variety of functions. Typical methods utilized to transform electrically insulating polymers into either charge dissipative or conductive materials involve incorporating a conductive filler, conductive polymer, oxidizing the surface using plasma, or incorporating surfactants that act as surface wetting agents. Another approach is to synthesize a block copolymer that is expected to result in better electrical properties with minimal impacts to physical, fire, and thermal properties. One such block that can be added into the main chain of polymers is a diol terminated ferrocene oligomer, which is expected to impart electrostatic dissipative properties into the host polymer while concurrently improving the overall fire properties. Previous work with polyurethanes incorporating a ferrocene oligomer into the main chain resulted in much improved fire retardancy. In dealing with electrostatic dissipative materials the important questions are: how easily does the material charge and how quickly can the charge move to ground. One normally describes the materials conductivity, but conductivity only measures the fastest path for an electron not the slowest path. The slowest path is the one of interest, since it is left on the surface and thus can cause discharges. In order to assess ease of charging and decay times corona charge dissipation measurements can accurately assess these properties by introducing a charge on the surface of the material then measuring the surface voltage and the amount of charge deposited. The charge decay curve then will give an indication of a materials electrostatic dissipation properties. Normally, triboelectric testing can be performed, but results vary. Corona charge dissipation results are more repeatable.

Smith, T. M.↗

NASA NTRS2011

Increased Mechanical Properties Through the Addition of Zr to GRCop-84

GRCop-84 (Cu-8 at.% Cr-4 at.% Nb) has shown exceptional mechanical properties above 932 F (773 K). However, its properties below 932 F (773 K) are inferior to precipitation strengthened alloys such as Cu-Cr, Cu-Zr and Cu-Cr-Zr when they are in the fully aged, hard-drawn condition. It has been noted that the addition of small amounts of Zr, typically 0.1 wt.% to 0.5 wt.%, can greatly enhance the mechanical properties of copper-based alloys. Limited testing was conducted upon GRCop-84 with an addition of 0.4 wt.% Zr to determine its tensile, creep and low cycle fatigue (LCF) properties. Very large increases in strength (up to 68%) and ductility (up to 123%) were observed at both room temperature and 932 F (773 K). Creep properties at 932 F (773 K) demonstrated more than an order of magnitude decrease in the creep rate relative to unmodified GRCop-84 with a corresponding order of magnitude increase in creep life. Limited LCF testing showed that the modified alloy had a comparable LCF life at room temperature, but it was capable of sustaining a much higher load. While more testing and composition optimization are required, the addition of Zr to GRCop-84 has shown clear benefits to mechanical properties.

Ellis, David L.↗

NASA NTRS2012

A Statistics-Based Material Property Analysis to Support TPS Characterization

Accurate characterization of entry capsule heat shield material properties is a critical component in modeling and simulating Thermal Protection System (TPS) response in a prescribed aerothermal environment. The thermal decomposition of the TPS material during the pyrolysis and charring processes is poorly characterized and typically results in large uncertainties in material properties as inputs for ablation models. These material property uncertainties contribute to large design margins on flight systems and cloud re- construction efforts for data collected during flight and ground testing, making revision to existing models for entry systems more challenging. The analysis presented in this work quantifies how material property uncertainties propagate through an ablation model and guides an experimental test regimen aimed at reducing these uncertainties and characterizing the dependencies between properties in the virgin and charred states for a Phenolic Impregnated Carbon Ablator (PICA) based TPS. A sensitivity analysis identifies how the high-fidelity model behaves in the expected flight environment, while a Monte Carlo based uncertainty propagation strategy is used to quantify the expected spread in the in-depth temperature response of the TPS. An examination of how perturbations to the input probability density functions affect output temperature statistics is accomplished using a Kriging response surface of the high-fidelity model. Simulations are based on capsule configuration and aerothermal environments expected during the Mars Science Laboratory (MSL) entry sequence. We identify and rank primary sources of uncertainty from material properties in a flight-relevant environment, show the dependence on spatial orientation and in-depth location on those uncertainty contributors, and quantify how sensitive the expected results are.

Copeland, Sean R.↗

NASA NTRS2015

Analytic Thermoelectric Couple Modeling: Variable Material Properties and Transient Operation

To gain a deeper understanding of the operation of a thermoelectric couple a set of analytic solutions have been derived for a variable material property couple and a transient couple. Using an analytic approach, as opposed to commonly used numerical techniques, results in a set of useful design guidelines. These guidelines can serve as useful starting conditions for further numerical studies, or can serve as design rules for lab built couples. The analytic modeling considers two cases and accounts for 1) material properties which vary with temperature and 2) transient operation of a couple. The variable material property case was handled by means of an asymptotic expansion, which allows for insight into the influence of temperature dependence on different material properties. The variable property work demonstrated the important fact that materials with identical average Figure of Merits can lead to different conversion efficiencies due to temperature dependence of the properties. The transient couple was investigated through a Greens function approach; several transient boundary conditions were investigated. The transient work introduces several new design considerations which are not captured by the classic steady state analysis. The work helps to assist in designing couples for optimal performance, and also helps assist in material selection.

Seebeck Effect↗

NASA NTRS2015

Spacecraft Charging Sensitivity to Material Properties

Evaluating spacecraft charging behavior of a vehicle in the space environment requires knowledge of the material properties relevant to the charging process. Implementing surface and internal charging models requires a user to specify a number of material electrical properties including electrical resistivity parameters (dark and radiation induced), dielectric constant, secondary electron yields, photoemission yields, and breakdown strength in order to correctly evaluate the electric discharge threat posed by the increasing electric fields generated by the accumulating charge density. In addition, bulk material mass density and/or chemical composition must be known in order to analyze radiation shielding properties when evaluating internal charging. We will first describe the physics of spacecraft charging and show how uncertainties in material properties propagate through spacecraft charging algorithms to impact the results obtained from charging models. We then provide examples using spacecraft charging codes to demonstrate their sensitivity to material properties. The goal of this presentation is to emphasize the importance in having good information on relevant material properties in order to best characterize on orbit charging threats.

Minow, Joseph I.↗

NASA NTRS2016

Multiscale Modeling of Carbon/Phenolic Composite Thermal Protection Materials: Atomistic to Effective Properties

Next generation ablative thermal protection systems are expected to consist of 3D woven composite architectures. It is well known that composites can be tailored to achieve desired mechanical and thermal properties in various directions and thus can be made fit-for-purpose if the proper combination of constituent materials and microstructures can be realized. In the present work, the first, multiscale, atomistically-informed, computational analysis of mechanical and thermal properties of a present day - Carbon/Phenolic composite Thermal Protection System (TPS) material is conducted. Model results are compared to measured in-plane and out-of-plane mechanical and thermal properties to validate the computational approach. Results indicate that given sufficient microstructural fidelity, along with lowerscale, constituent properties derived from molecular dynamics simulations, accurate composite level (effective) thermo-elastic properties can be obtained. This suggests that next generation TPS properties can be accurately estimated via atomistically informed multiscale analysis.

Materials Science↗

NASA NTRS2011

End-of-Life Optical Property Predictions of White Conductive Thermal Control Coatings through Analysis of On-Orbit and Ground Based Testing Data

New system requirements pertaining to thermal optical properties and coating electrical properties are commonly specified on non-low earth orbit missions. An increasing number of projects are specifying coatings with a surface resistivity of less than lE-9 ohm/square to mitigate electrostatic charge buildup events over a range of operational temperatures. There are a limited number of coatings that. meet these electrical property requirements while having flight derived optical properties in representative environments. Goddard Space Flight Center Code 546, Contamination and Thermal Coatings Group has recently explored the variety of electrically conductive white coatings available through domestic vendors to evaluate properties to meet project requirements in a geostationary orbit. The lack of significant flight data in representative environments required the careful selection of samples in ground based tests to establish end of life thermal properties. Attention must be given to the origin and pedigree of samples used on past on-orbit experiments to insure that the present formulations for the materials are similar and will react in similar manner.

Hasegawa, Mark↗

NASA NTRS2022

Identifying Chemical Aerosol Signatures Using Optical Suborbital Observations: How Much Can Optical Properties Tell us about Aerosol Composition?

Improvements in air quality and Earth’s climate predictions require improvements of the aerosol speciation in chemical transport models, using observational constraints. Aerosol speciation (e.g., organic aerosols, black carbon, sulfate, nitrate, ammonium, dust or sea salt) is typically determined using in situ instrumentation. Continuous, routine surface network aerosol composition measurements are not uniformly widespread over the globe. Satellites, on the other hand, can provide a maximum coverage of the horizontal and vertical atmosphere but observe aerosol optical properties (and not aerosol speciation) based on remote sensing instrumentation. Combinations of satellite-derived aerosol optical properties can inform on air mass aerosol types (AMTs e.g., clean marine, dust, polluted continental). However, these AMTs are subjectively defined, might often be misclassified and are hard to relate to the critical parameters that need to be refined in models. In this paper, we derive AMTs that are more directly related to sources and hence to speciation. They are defined, characterized, and derived using simultaneous in situ gas-phase, chemical and optical instruments on the same aircraft during the Study of Emissions and Atmospheric Composition, Clouds, and Climate Coupling by Regional Surveys (SEAC4RS, US, summer of 2013). First, we prescribe well-informed AMTs that display distinct aerosol chemical and optical signatures to act as a training AMT dataset. These in situ observations reduce the errors and ambiguities in the selection of the AMT training dataset. We also investigate the relative skill of various combinations of aerosol optical properties to define AMTs and how much these optical properties can capture dominant aerosol speciation. We find distinct optical signatures for biomass burning (from agricultural or wildfires), biogenic and dust-influence AMTs. Useful aerosol optical properties to characterize these signatures are the extinction angstrom exponent (EAE), the single scattering albedo, the difference of single scattering albedo in two wavelengths, the absorption coefficient, the absorption angstrom exponent (AAE), and the real part of the refractive index (RRI). We find that all four AMTs studied when prescribed using mostly airborne in situ gas measurements, can be successfully extracted from at least three combinations of airborne in situ aerosol optical properties (e.g., EAE, AAE and RRI) over the US during SEAC4RS. However, we find that the optically based classifications for BB from agricultural fires and polluted dust include a large percentage of misclassifications that limit the usefulness of results relating to those classes. The technique and results presented in this study are suitable to develop a representative, robust and diverse source-based AMT database. This database could then be used for widespread retrievals of AMTs using existing and future remote sensing suborbital instruments/networks. Ultimately, it has the potential to provide a much broader observational aerosol data set to evaluate chemical transport and air quality models than is currently available by direct in situ measurements. This study illustrates how essential it is to explore existing airborne datasets to bridge chemical and optical signatures of different AMTs, before the implementation of future spaceborne missions (e.g., the next generation of Earth Observing System (EOS) satellites addressing Aerosol, Cloud, Convection and Precipitation (ACCP) designated observables).

Meloe S F Kacenelenbogen↗

NASA NTRSDate not supplied

Material Property Estimation in Thin Battery Components Using Guided Wave Measurement, Experimental Dispersion Curve Extraction and Finite Element Modeling

At NASA, we are investigating nondestructive evaluation (NDE) and structural health monitoring (SHM) techniques to detect precursors of thermal runaway failure in lithium metal based lithium ion batteries (LIB). The approach is centered on computational simulation models to guide inspection and aid in interpretation of results. Since lithium metal LIBs have combinations of solid and fluid-filled porous materials, obtaining accurate material properties is both challenging and critical for successful simulation of battery inspection. To this end, we investigated a multi-verification approach for material characterization of thin battery components. First, a laser Doppler vibrometer (LDV) was used to measure guided wave fields in thin (microns-thick) battery components subject to broadband excitation. The time-space wavefield data was converted to frequency-wave number data to extract guided wave dispersion curves. A data visualization and post processing graphics user interface (GUI) was developed at NASA to aid the data exploration and analysis. Due to the thinness of the samples, low frequency-thickness-product plate wave approximations allowed for the calculation of closed-form solutions for material elastic property estimation. These approximations were then verified by calculating the Lamb wave solutions using the previously obtained material properties. Finally, the estimated elastic material properties were implemented in a COMSOL simulation model, and dispersion curves were extracted from simulation results. The dispersion curves and derived material properties were then compared to the analysis results from the experimental data. These comparisons informed on the accuracy of the measured material properties and helped demonstrate the accuracy of the finite element analysis (FEA) computational models. This assessment will prove vital when we start simulating more complex multi-layer components and poroelastic media. This paper gives a brief background of the problem space, outlines the workflow for data analysis and verification, shows results from the workflow, and gives an overview of future plans for simulation of lithium metal LIB inspection.

Peter Juarez↗

NASA NTRSDate not supplied

Development of a Consistent GEOsat Cloud Property Dataset for the CERES Climate Data Record

Cloud properties are critical for understanding the Earth’s radiation budget and cloud feedbacks. At NASA Langley Research Center, the Satellite ClOud and Radiative Property retrieval System (SatCORPS) provides real-time and historical analyses of clouds derived from Geostationary satellite (GEOsat) data for weather and climate applications. For the Clouds and the Earth’s Radiant Energy System (CERES) program, the global constellation of GEOsats has been analyzed since 2000 to help characterize and account for the diurnal cycle of clouds and their radiative impacts in the CERES climate data record. Obtaining consistent cloud properties over the GEOsat data record during the CERES era is a major objective but a significant challenge considering the diversity of imaging capabilities deployed during that time. The GEOsat data analysis approach for the current CERES Edition-4 (Ed4) data products was focused on accuracy and consistency with MODIS by employing as much spectral information as possible from each satellite. However, the inconsistent use of spectral information across GEOsats led to marked discontinuities in the spatial and temporal record of cloud properties that had to be accounted for post facto in downstream CERES processing. This paper reports progress in developing a new GEOsat analysis system for the next CERES edition (Ed5) that has potential to improve cross-platform consistency and continuity. In this approach, the spectral channel complement is limited to just 3-channels during daytime, ~0.65 µm (VIS), ~3.9 µm (NIR), and ~10.8 µm (IR), common to nearly all of the satellites in the record. At night, a 2-channel approach is taken with the NIR and IR, and ~6.7 µm bands that includes a machine learning approach for optically thick cloud properties. A tradeoff is the potential for reduced accuracy particularly using data from the more advanced satellites that have more spectral channels (e.g. SEVIRI, AHI and ABI) that are known to help improve thin cirrus detection, cloud-aerosol discrimination and estimates in other difficult conditions that challenge cloud remote sensing. The new continuity approach is applied to one month of global GEOSat data for each year of the CERES record since 2000 and compared with the Ed4 GEO and MODIS cloud property time series in order to evaluate the level of improved consistency in the GEOsat record and to assess the accuracy impacts. Cloud fraction will also be assessed with CALIPSO data. Outstanding issues and challenges will be discussed. The results are expected to guide future work needed to develop a more robust GEOsat cloud data record for CERES.

CERES CDR↗

DOE OSTI2012

Characterization of the physical properties for solid granular materials

Accurate prediction of the behavior of a system is strongly governed by the components within that system. For multiphase systems incorporating solid powder-like particles, there are many different physical properties which need to be known to some level of accuracy for proper design, modeling, or data analysis. In the past, the material properties were determined initially as a secondary part of the study or design. In an attempt to provide results with the least level of uncertainty, a procedure was developed and implemented to provide consistent analysis of several different types of materials. The properties that were characterized included particle sizing and size distributions, shape analysis, density (particle, skeletal and bulk), minimum fluidization velocities, void fractions, particle porosity, and assignment within the Geldart Classification. In the methods used for this experiment, a novel form of the Ergun equation was used to determine the bulk void fractions and particle density. Materials of known properties were initially characterized to validate the accuracy and methodology, prior to testing materials of unknown properties. The procedures used yielded valid and accurate results, with a high level of repeatability. A database of these materials has been developed to assist in model validation efforts and future designs. It is also anticipated that further development of these procedures wil be expanded increasing the properties included in the database.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Can machine learning predict fuel properties accurately?

High-potential molecules derived from biomass sources may suitably replace or supplement traditional nonrenewable hydrocarbon fuels to reduce pollution and fuel processing cost. Experimental property testing of these bioproducts is usually conducted years after initial bench-scale experiments, due to high experimental costs and/or high volume requirements. However, neglecting to conduct property testing early in the pathway development cycle can lead to investments spent on scaling-up production of bioproducts and biofuels that do not perform as expected. Instead, machine-learning techniques can be used to develop quantitative structure–property relationships for molecules using a relatively large training set of molecular descriptor data. For this study, we compiled measured properties, IR spectra, and molecular descriptors of bio-based molecules from databases and published studies for training models of bioproduct properties. We trained regression models with molecular descriptors and will compare results of different estimators. This study describes the first steps towards a performance prediction tool for bio-based alternative fuels. Keywords: Machine learning, biofuels, jet fuels, fuel properties

Mayer, Morgan A.↗

DOE OSTI2013

Development of a Performance and Processing Property Acceptance Region for Cementitious Low-Level Waste Forms at Savannah River Site - 13174

The Saltstone Production and Disposal Facilities (SPF and SDF) at the Savannah River Site (SRS) have been treating decontaminated salt solution, a low-level aqueous waste stream (LLW) since facility commissioning in 1990. In 2012, the Saltstone Facilities implemented a new Performance Assessment (PA) that incorporates an alternate design for the disposal facility to ensure that the performance objectives of DOE Order 435.1 and the National Defense Authorization Act (NDAA) of Fiscal Year 2005 Section 3116 are met. The PA performs long term modeling of the waste form, disposal facility, and disposal site hydrogeology to determine the transport history of radionuclides disposed in the LLW. Saltstone has been successfully used to dispose of LLW in a grout waste form for 15 years. Numerous waste form property assumptions directly impact the fate and transport modeling performed in the PA. The extent of process variability and consequence on performance properties are critical to meeting the assumptions of the PA. The SPF has ensured performance property acceptability by way of implementing control strategies that ensure the process operates within the analyzed limits of variability, but efforts continue to improve the understanding of facility performance in relation to the PA analysis. A similar understanding of the impact of variability on processing parameters is important from the standpoint of the operability of the production facility. The fresh grout slurry properties (particularly slurry rheology and the rate of hydration and structure formation) of the waste form directly impact the pressure and flow rates that can be reliably processed. It is thus equally important to quantify the impact of variability on processing parameters to ensure that the design basis assumptions for the production facility are maintained. Savannah River Remediation (SRR) has been pursuing a process that will ultimately establish a property acceptance region (PAR) to incorporate elements important to both processability and long-term performance properties. This process involves characterization of both emplaced product samples from the disposal facility and laboratory-simulated samples to demonstrate the effectiveness of the lab simulation. With that basis confirmed, a comprehensive variability study using non-radioactive simulants will define the acceptable PAR, or 'operating window' for Saltstone production and disposal. This same process will be used in the future to evaluate new waste streams for disposal or changes to the existing process flowsheet. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2017

Remediation of Residential Properties Contaminated with LLRW as Part of the Port Hope Area Initiative - 17456

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2018

Remediation Residential Properties Contaminated with LLRW as Part of the Port Hope Area Initiative - The Importance of Effective Community Consultation - 18591

The Port Hope Area Initiative (PHAI) is a community-based solution for the long-term management of historic low level radioactive waste (LLRW) resulting from 60 years of uranium and radium processing operations in the urban setting of Port Hope, Ontario. The Eldorado refinery, on the shores of Lake Ontario, began refining radium-226 from pitchblende ore, later transitioning to the refining of uranium ore. Process residues were deposited at the Welcome Waste Management Facility in the Municipality of Port Hope until the mid-1950's switching to the Port Granby Waste Management Facility (PGWMF), which continued to accept waste until the late 1980's. Within the community of Port Hope, surveys are being conducted at approximately 4800 individual properties to identify the presence of LLRW resulting from fugitive emissions from the refinery and/or the use of refinery residue as construction backfill within the community. Identification of the presence of LLRW is based on multiple lines of evidence including reviews of historical information, gamma radiation surveys and physical sampling of soil for the presence of four signature contaminants. Of the 4800 properties being surveyed, it is expected that approximately 10% will contain some degree of LLRW requiring physical remediation. Many of the residences requiring remediation will require extensive soil removal, removal and restoration of outbuildings, fences and other structures, and the removal of mature trees, hedges and decorative gardens. For the property owners involved this phase represents the final and most intrusive aspect of the program. As such, the remedial designs must be sensitive to the needs of the community and individual property owners taking into consideration factors such as the need to minimize the disturbance to the neighborhood; maintaining geotechnical and structural stability of homes during excavations; removal and restoration of outbuildings affected by LLRW; removal and replacement of landscaping features (decks, fences, pools etc) and mature trees; radiation protection during earthworks; control of dust and noise; and maintaining safe access by residents. As Community satisfaction is a key metric for the success of the project, constant and effective communication at all stages of the project is necessary to ensure the residents understand the nature and extent of work to be undertaken; any and all inconveniences they can expect during the work; contingencies to deal with those inconveniences (e.g. parking, garbage collection etc); measures to protect their health and safety; scheduling; and what their property will look like at the completion of works. This paper provides an overview of the residential remediation program in Port Hope and describes the consultation efforts with property owners that are integral to the development of final designs. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2016

First-principles study of mechanical properties of zirconium alloys and hydrides

Zirconium alloys have been extensively used as fuel cladding materials in nuclear light water reactors (LWRs) due to their favorable mechanical properties, corrosion resistance, low thermal neutron capture cross section and criticality. Because the main functions of these structural materials are to maintain the integrity of UO{sub 2} fuel rods and prevent the release of fission products into the biosphere, a detailed knowledge of their structural stability is of critical importance to ensure the safe operation of nuclear reactors, and the safety of storage, transportation or disposition of used nuclear fuel assemblies. While the Zr-H phase diagram has been known since the 1950's and has remained largely unchanged, the structures, formation mechanisms, and stability of Zr-hydride phases in pure α-Zr or Zr alloys matrices have been subjects of much debate over the last few decades. The formation of hydride phases in the Zr matrix has been linked in previous studies to the degradation of mechanical properties of Zr/Zr-alloys materials. Therefore, an accurate knowledge of the interplay between the structures, stability and mechanical properties of Zr/Zr-alloys and Zr hydrides is of paramount significance to ensure materials reliability during their in- service lifetime. Despite few first-principles studies have investigated the mechanical stability of Zr hydrides polymorphs proposed so far, no ab initio studies have been carried out, to the best of our knowledge, on the mechanical properties of modern nuclear-grade zirconium alloys such as Zircaloy-4 (Zry-4; 1.2-1.7% Sn), Zirconium low oxidation alloy (ZIRLO; 0.7-1.0% Sn and ∼1.0% Nb), or M5 alloy (0.8-1.2% Nb). Therefore, it is important to carry out a series of first-principles calculations systematically to investigate the structure-property relationship of zirconium hydrides and zirconium alloys, that can help explain differences in elastic properties between high-purity zirconium and nuclear-grade zirconium alloys. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2012

Thermal Cycling Effects on the Thermoelectric Properties of n-Type In, Ce based Skutterudite Compounds

N-type In-filled CoSb3 are known skutterudite compounds that have shown promising thermoelectric (TE) properties resulting in high dimensionless figure of merit values at elevated temperatures. Their use in various waste heat recovery applications will require that they survive and operate after exposure to harsh thermal cycling environments. This research focused on uncovering the thermal cycling effects on thermoelectric properties of n-type In0.2Co4Sb12 and In0.2Ce0.15Co4Sb12 skutterudite compositions as well as quantifying their temperature-dependent structural properties (elastic modulus, shear modulus, and Poisson's ratio). It was observed that the Seebeck coefficient and resistivity increased only slightly in the double-filled In,Ce skutterudite materials upon thermal cycling. In the In-filled skutterudites the Seebeck coefficient remained approximately the same on thermal cycling, while electrical resistivity increased significantly after thermal cycling. Results also show that thermal conductivity marginally decreases in the case of In-filled skutterudites, whereas the reduction is more pronounced in In, Ce-based skutterudite compounds. The possible reason for this kind of reduction can be attributed to grain pinning effects due to formation of nano inclusions. High temperature structural property measurements (i.e., Young's modulus and shear modulus) are also reported and the results show that these structural properties decrease slowly as temperature increases and the compounds are structurally stable after numerous thermal cycles.

36 MATERIALS SCIENCE↗

DOE OSTI2011

Effect of Cr and Mn ions on the structure and magnetic properties of GaFeO{sub 3}: Role of the substitution site

Effect of substitution of Cr and Mn in the Fe and Ga sites of GaFeO{sub 3} on the structural parameters and magnetic properties has been investigated by preparing GaFe{sub 1-x}Cr{sub x}(Mn{sub x})O{sub 3} and Ga{sub 1-x}Cr{sub x}(Mn{sub x})FeO{sub 3} starting with appropriate oxide precursors. It is shown that, starting with Cr or Mn substituted Ga{sub 2}O{sub 3}, one obtains Ga{sub 1-x}Cr{sub x}(Mn{sub x})FeO{sub 3}, while reaction of Cr or Mn substituted {alpha}-Fe{sub 2}O{sub 3} with Ga{sub 2}O{sub 3} yields GaFe{sub 1-x}Cr{sub x}(Mn{sub x})O{sub 3}. The structural parameters and magnetic properties vary significantly with the substitution site of Cr showing a large decrease in the unit cell parameters as well as the T{sub C} and other magnetic properties when the substitution is at the octahedral Fe (1, 2) site. Substitution of Cr at the octahedral Ga2 site results in marginal changes. Substitution of Mn in the Ga and Fe sites also show differences although the changes themselves are much smaller. First-principles calculations confirm such site-specificity and show how Cr substitution affects the properties differently when substituted at the Ga2 and Fe1 sites. - Graphical abstract: The important role of site-specific substitution of transition metal ions on the structure and magnetic properties of GaFeO{sub 3} has been investigated experimentally and theoretically. Highlights: > Substitution of transition metal ions to specific cation site. > Ionic radii of the cation dictate the disorder associated with the specific site. > Site-specificity explains magnetic ordering and structural parameters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗