Pressure-induced structural transformations and new polymorphs in BiVO[subscript 4]
Abstract not provided
Cheng, Xuerui↗
SEARCH · Engineering Papers
Results for “reversible computation”
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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The chemical physics of sequential infiltration synthesis—A thermodynamic and kinetic perspective
Sequential infiltration synthesis (SIS) is an emerging materials growth method by which inorganic metal oxides are nucleated and grown within the free volume of polymers in association with chemical functional groups in the polymer. SIS enables the growth of novel polymer-inorganic hybrid materials, porous inorganic materials, and spatially templated nanoscale devices of relevance to a host of technological applications. Although SIS borrows from the precursors and equipment of atomic layer deposition (ALD), the chemistry and physics of SIS differ in important ways. These differences arise from the permeable three-dimensional distribution of functional groups in polymers in SIS, which contrast to the typically impermeable two-dimensional distribution of active sites on solid surfaces in ALD. In SIS, metal-organic vapor-phase precursors dissolve and diffuse into polymers and interact with these functional groups through reversible complex formation and/or irreversible chemical reactions. In this perspective, we describe the thermodynamics and kinetics of SIS and attempt to disentangle the tightly coupled physical and chemical processes that underlie this method. Here, we discuss the various experimental, computational, and theoretical efforts that provide insight into SIS mechanisms and identify approaches that may fill out current gaps in knowledge and expand the utilization of SIS.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Switching it up: New mechanisms revealed in wurtzite-type ferroelectrics
Wurtzite-type ferroelectrics have drawn increasing attention due to the promise of better performance and integration than traditional oxide ferroelectrics with semiconductors such as Si, SiC, and III-V compounds. However, wurtzite-type ferroelectrics generally require enormous electric fields, approaching breakdown, to reverse their polarization. The underlying switching mechanism(s), especially for multinary compounds and alloys, remains elusive. Here, we examine the switching behaviors in Al 1-x Sc x N alloys and wurtzite-type multinary candidate compounds we recently computationally identified. We find that switching in these tetrahedrally coordinated materials proceeds via a variety of nonpolar intermediate structures and that switching barriers are dominated by the more-electronegative cations. For Al 1-x Sc x N alloys, we find that the switching pathway changes from a collective mechanism to a lower-barrier mechanism enabled by inversion of individual tetrahedra with increased Sc composition. Our findings provide insights for future engineering and realization of wurtzite-type materials and open a door to understanding domain motion.
36 MATERIALS SCIENCE↗
Reverse annealing for nonnegative/binary matrix factorization
It was recently shown that quantum annealing can be used as an effective, fast subroutine in certain types of matrix factorization algorithms. The quantum annealing algorithm performed best for quick, approximate answers, but performance rapidly plateaued. In this paper, we utilize reverse annealing instead of forward annealing in the quantum annealing subroutine for nonnegative/binary matrix factorization problems. After an initial global search with forward annealing, reverse annealing performs a series of local searches that refine existing solutions. The combination of forward and reverse annealing significantly improves performance compared to forward annealing alone for all but the shortest run times.
97 MATHEMATICS AND COMPUTING↗
EISCAT velocity patterns for theoretical plasma convection models
Theoretical line-of-sight velocities, as would be observed by the EISCAT radar, are computed for idealized models of plasma convection in the polar ionosphere. The calculations give the velocity as a function of range and Universal Time. For several variants of the Volland and Heelis convection models, how the maxima, minima and reversals of velocity depend on beam azimuth is examined. The analysis is designed to be applied to data from the UK-POLAR experiment, an example of which is shown.
Rishbeth, H.↗
Jet Noise Diagnostics Supporting Statistical Noise Prediction Methods
The primary focus of my presentation is the development of the jet noise prediction code JeNo with most examples coming from the experimental work that drove the theoretical development and validation. JeNo is a statistical jet noise prediction code, based upon the Lilley acoustic analogy. Our approach uses time-average 2-D or 3-D mean and turbulent statistics of the flow as input. The output is source distributions and spectral directivity. NASA has been investing in development of statistical jet noise prediction tools because these seem to fit the middle ground that allows enough flexibility and fidelity for jet noise source diagnostics while having reasonable computational requirements. These tools rely on Reynolds-averaged Navier-Stokes (RANS) computational fluid dynamics (CFD) solutions as input for computing far-field spectral directivity using an acoustic analogy. There are many ways acoustic analogies can be created, each with a series of assumptions and models, many often taken unknowingly. And the resulting prediction can be easily reverse-engineered by altering the models contained within. However, only an approach which is mathematically sound, with assumptions validated and modeled quantities checked against direct measurement will give consistently correct answers. Many quantities are modeled in acoustic analogies precisely because they have been impossible to measure or calculate, making this requirement a difficult task. The NASA team has spent considerable effort identifying all the assumptions and models used to take the Navier-Stokes equations to the point of a statistical calculation via an acoustic analogy very similar to that proposed by Lilley. Assumptions have been identified and experiments have been developed to test these assumptions. In some cases this has resulted in assumptions being changed. Beginning with the CFD used as input to the acoustic analogy, models for turbulence closure used in RANS CFD codes have been explored and compared against measurements of mean and rms velocity statistics over a range of jet speeds and temperatures. Models for flow parameters used in the acoustic analogy, most notably the space-time correlations of velocity, have been compared against direct measurements, and modified to better fit the observed data. These measurements have been extremely challenging for hot, high speed jets, and represent a sizeable investment in instrumentation development. As an intermediate check that the analysis is predicting the physics intended, phased arrays have been employed to measure source distributions for a wide range of jet cases. And finally, careful far-field spectral directivity measurements have been taken for final validation of the prediction code. Examples of each of these experimental efforts will be presented. The main result of these efforts is a noise prediction code, named JeNo, which is in middevelopment. JeNo is able to consistently predict spectral directivity, including aft angle directivity, for subsonic cold jets of most geometries. Current development on JeNo is focused on extending its capability to hot jets, requiring inclusion of a previously neglected second source associated with thermal fluctuations. A secondary result of the intensive experimentation is the archiving of various flow statistics applicable to other acoustic analogies and to development of time-resolved prediction methods. These will be of lasting value as we look ahead at future challenges to the aeroacoustic experimentalist.
Bridges, James E.↗
Refining sub-solidus phase relations in the systems CaO–RuO{sub 2}–SiO{sub 2} and CaO–RuO{sub 2}–V{sub 2}O{sub 5}
Graphical abstract: - Highlights: • Refined phase relations of the systems CaO–RuO{sub 2}–SiO{sub 2} and CaO–RuO{sub 2}–V{sub 2}O{sub 5}. • Thermodynamic data for ternary oxides are used to compute the phase diagrams. • No quaternary oxides are reported in these systems. • Tie lines are identified by computing free energy change for exchange reactions. • Stability of calcium ruthenates with SiO{sub 2} and V{sub 2}O{sub 5} can be assessed from diagrams. - Abstract: Sub-solidus phase relations in the ternary systems CaO–RuO{sub 2}–SiO{sub 2} and CaO–RuO{sub 2}–V{sub 2}O{sub 5} have been refined using thermodynamic data on calcium ruthenates, silicates and vanadates. Tie lines are established by considering Gibbs energy change for exchange reactions. Quaternary oxides have not been detected in these systems. Because of the relatively large entropy associated with phase transition of Ca{sub 2}SiO{sub 4} from olivine to α′ structure at 1120 K, reversal of one tie line is seen in the system CaO–RuO{sub 2}–SiO{sub 2} between 950 and 1230 K. There is no change in sub-solidus phase relation as a function of temperature in the system CaO–RuO{sub 2}–V{sub 2}O{sub 5}. Since vanadium can exist in several lower oxidation states, the computed sub-solidus phase relations are valid only at high oxygen partial pressures. There is fair agreement between the computed phase diagram and the limited experimental information available for CaO-deficient compositions in the literature.
36 MATERIALS SCIENCE↗
Insight into the Fast-Rechargeability of a Novel Mo 1.5 W 1.5 Nb 14 O 44 Anode Material for High-Performance Lithium-Ion Batteries
Wadsley–Roth phased niobates are promising anode materials for lithium-ion batteries, while their inherently low electrical conductivity still limits their rate-capability. Herein, a novel doped Mo 1.5 W 1.5 Nb 14 O 44 (MWNO) material is facilely prepared via an ionothermal-synthesis-assisted doping strategy. The detailed crystal structure of MWNO is characterized by neutron powder diffraction and aberration corrected scanning transmission electron microscope, unveiling the full occupation of Mo 6+ -dopant at the t1 tetrahedral site. In half-cells, MWNO exhibits enhanced fast-rechargeability. In this work, the origin of the improved performance is investigated by ultraviolet–visible diffuse reflectance spectroscopy, density functional theory (DFT) computation, and electrochemical impedance spectroscopy, revealing that bandgap narrowing improves the electrical conductivity of MWNO. Furthermore, operando X-ray diffraction elucidates that MWNO exhibits a typical solid-solution phase conversion-based lithium-ion insertion/extraction mechanism with reversible structural evolution during the electrochemical reaction. The boosted lithium-ion diffusivity of MWNO, due to the Mo 6+ /W 6+ doping effect, is confirmed by a galvanostatic intermittent titration technique and DFT. With the simultaneously enhanced electrical conductivity and lithium-ion diffusivity, MWNO successfully demonstrates its fast-rechargeability and practicality in the LiNi 0.5 Mn 1.5 O 4 -coupled full-cells. Therefore, this work illustrates the potential of ionothermal synthesis in energy storage materials and provides a mechanistic understanding of the doping effect on improving material's electrochemical performance.
25 ENERGY STORAGE↗
In Quest of a Ferromagnetic Insulator: Structure-Controlled Magnetism in Mg–Ti–O Thin Films
Ferromagnetic insulator thin films can convey information by spin waves, avoiding charge displacement and Eddy current losses. The sparsity of high-temperature insulating ferromagnetic materials hinders the development of spin-wave-based devices. Stoichiometric magnesium titanate, MgTiO 3 , has an electronic-energy-band structure in which all bands are either full or empty, being a paramagnetic insulator. The MgTiO 3 ilmenite consists of ordered octahedra and a cation network in which one-third of the octahedra are vacant, one-third host magnesium, and one-third titanium. By giving up these characteristics, a rich variety of different magnetic structures can be formed. Our experiments and electronic-energy-band-structure computations show that the magnetic and electric properties of Mg–Ti–O films can drastically be changed and controlled by Mg- and Ti-cation arrangement and abundancy in the octahedra. Insulating titanium- and semiconducting magnesium-rich films exhibited reversible magnetization up to elevated temperatures. The presence and origin of the insulating phase with reversible magnetization, assigned to ferromagnetic ordering, is not apparent. Here, the expectation, based on the well-established rules set by Goodenough and Kanamori, is paramagnetic or antiferromagnetic ordering. We show that ferro- and paramagnetic phases, possessing the same stoichiometry, can be obtained by merely rearranging the cations, thus allowing defect-free interfaces in multilayer structures.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Self-sustainable protonic ceramic electrochemical cells using a triple conducting electrode for hydrogen and power production
The protonic ceramic electrochemical cell (PCEC) is an emerging and attractive technology that converts energy between power and hydrogen using solid oxide proton conductors at intermediate temperatures. To achieve efficient electrochemical hydrogen and power production with stable operation, highly robust and durable electrodes are urgently desired to facilitate water oxidation and oxygen reduction reactions, which are the critical steps for both electrolysis and fuel cell operation, especially at reduced temperatures. In this study, a triple conducting oxide of PrNi 0.5 Co 0.5 O 3-δ perovskite is developed as an oxygen electrode, presenting superior electrochemical performance at 400-600°C. More importantly, the self-sustainable and reversible operation is successfully demonstrated by converting the generated hydrogen in electrolysis mode to electricity without any hydrogen addition. The excellent electrocatalytic activity is attributed to the considerable proton conduction, as confirmed by hydrogen permeation experiment, remarkable hydration behavior and computations.
08 HYDROGEN↗
Coenzyme engineering of a hyperthermophilic 6-phosphogluconate dehydrogenase from NADP + to NAD + with its application to biobatteries
Engineering the coenzyme specificity of redox enzymes plays an important role in metabolic engineering, synthetic biology, and biocatalysis, but it has rarely been applied to bioelectrochemistry. Here we develop a rational design strategy to change the coenzyme specificity of 6-phosphogluconate dehydrogenase (6PGDH) from a hyperthermophilic bacterium Thermotoga maritima from its natural coenzyme NADP + to NAD + . Through amino acid-sequence alignment of NADP + - and NAD + -preferred 6PGDH enzymes and computer-aided substrate-coenzyme docking, the key amino acid residues responsible for binding the phosphate group of NADP + were identified. Four mutants were obtained via site-directed mutagenesis. The best mutant N32E/R33I/T34I exhibited a ~6.4 × 10 4 -fold reversal of the coenzyme selectivity from NADP + to NAD + . The maximum power density and current density of the biobattery catalyzed by the mutant were 0.135 mW cm -2 and 0.255 mA cm -2 , ~25% higher than those obtained from the wide-type 6PGDH-based biobattery at the room temperature. By using this 6PGDH mutant, the optimal temperature of running the biobattery was as high as 65 °C, leading to a high power density of 1.75 mW cm -2 . As a result, this study demonstrates coenzyme engineering of a hyperthermophilic 6PGDH and its application to high-temperature biobatteries.
25 ENERGY STORAGE↗
The effect of spin-orbit coupling in band structure of few-layer graphene
Topological insulators are electronic materials that have a bulk band gap like an ordinary insulator but have protected conducting states on their edge or surface. This can be happened due to spin-orbit coupling and time-reversal symmetry. Moreover, the edge current flows through their edge or surface depends on its spin orientation and also it is robust against non-magnetic impurities. Therefore, topological insulators are predicted to be useful ranging from spintronics to quantum computation. Graphene was first predicted to be the precursor of topological insulator by Kane-Mele. They developed a Hamiltonian model to describe the gap opening in graphene. In this work, we investigate the band structure of few-layer graphene by using this model with analytical approach. The results of our calculations show that the gap opening occurs at K and K’ point, not only in single layer, but also in bilayer and trilayer graphene.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Calculations of the pressure distribution on axisymmetric boattails including effects of viscous interactions and exhaust jets in subsonic flow
A method of calculating the pressure distributions on boattails is proposed. This method accounts for viscous effects including the presence of a separated region for base flows by combining an inviscid analysis with a boundary layer analysis in an iterative calculation. Details of the reversed flow region are not considered. Some preliminary results have been obtained for boattails at subsonic free stream Mach number with turbulent boundary layers separating at the boattail base. In some cases convergence could not be obtained using the present computer program. It is possible, in principle, to extend this method to the calculation of boattail flows with pressure gradient induced separation on the boattail.
Rom, J.↗
Fluid mechanics experiments in oscillatory flow. Volume 1: Report
Results of a fluid mechanics measurement program in oscillating flow within a circular duct are presented. The program began with a survey of transition behavior over a range of oscillation frequency and magnitude and continued with a detailed study at a single operating point. Such measurements were made in support of Stirling engine development. Values of three dimensionless parameters, Re(sub max), Re(sub w), and A(sub R), embody the velocity amplitude, frequency of oscillation and mean fluid displacement of the cycle, respectively. Measurements were first made over a range of these parameters which included operating points of all Stirling engines. Next, a case was studied with values of these parameters that are representative of the heat exchanger tubes in the heater section of NASA's Stirling cycle Space Power Research Engine (SPRE). Measurements were taken of the axial and radial components of ensemble-averaged velocity and rms-velocity fluctuation and the dominant Reynolds shear stress, at various radial positions for each of four axial stations. In each run, transition from laminar to turbulent flow, and its reverse, were identified and sufficient data was gathered to propose the transition mechanism. Models of laminar and turbulent boundary layers were used to process the data into wall coordinates and to evaluate skin friction coefficients. Such data aids in validating computational models and is useful in comparing oscillatory flow characteristics to those of fully-developed steady flow. Data were taken with a contoured entry to each end of the test section and with flush square inlets so that the effects of test section inlet geometry on transition and turbulence are documented. Volume 1 contains the text of the report including figures and supporting appendices. Volume 2 contains data reduction program listings and tabulated data (including its graphical presentation).
Seume, J.↗
Structural Anomalies Detected in Ceramic Matrix Composites Using Combined Nondestructive Evaluation and Finite Element Analysis (NDE and FEA)
Most reverse engineering approaches involve imaging or digitizing an object and then creating a computerized reconstruction that can be integrated, in three dimensions, into a particular design environment. The rapid prototyping technique builds high-quality physical prototypes directly from computer-aided design files. This fundamental technique for interpreting and interacting with large data sets is being used here via Velocity2 (an integrated image-processing software, ref. 1) using computed tomography (CT) data to produce a prototype three-dimensional test specimen model for analyses. A study at the NASA Glenn Research Center proposes to use these capabilities to conduct a combined nondestructive evaluation (NDE) and finite element analysis (FEA) to screen pretest and posttest structural anomalies in structural components. A tensile specimen made of silicon nitrite (Si3N4) ceramic matrix composite was considered to evaluate structural durability and deformity. Ceramic matrix composites are being sought as candidate materials to replace nickel-base superalloys for turbine engine applications. They have the unique characteristics of being able to withstand higher operating temperatures and harsh combustion environments. In addition, their low densities relative to metals help reduce component mass (ref. 2). Detailed three-dimensional volume rendering of the tensile test specimen was successfully carried out with Velocity2 (ref. 1) using two-dimensional images that were generated via computed tomography. Subsequent, three-dimensional finite element analyses were performed, and the results obtained were compared with those predicted by NDE-based calculations and experimental tests. It was shown that Velocity2 software can be used to render a three-dimensional object from a series of CT scan images with a minimum level of complexity. The analytical results (ref. 3) show that the high-stress regions correlated well with the damage sites identified by the CT scans and the experimental data. Furthermore, modeling of the voids collected via NDE offered an analytical advantage that resulted in more accurate assessments of the material s structural strength. The top figure shows a CT scan image of the specimen test section illustrating various hidden structural entities in the material and an optical image of the test specimen considered in this study. The bottom figure represents the stress response predicted from the finite element analyses (ref .3 ) for a selected CT slice where it clearly illustrates the correspondence of the high stress risers due to voids in the material with those predicted by the NDE. This study is continuing, and efforts are concentrated on improving the modeling capabilities to imitate the structural anomalies as detected.
Abdul-Aziz, Ali↗
Utility of Atmospheric Transport Runs Done Backwards in Time for Source Term Estimation
In a general sense, the equations describing transport of an atmospheric contaminant are reversible in time. However, the time reversibility is not perfect. For a source term estimation problem, one atmospheric transport model (ATM) run done backwards in time to represent the influence of a single sample value can yield as much information as hundreds or thousands of forwards ATM runs. Thus, backwards ATM are often used to limit the computational burden of an analysis. A large number of paired ATM runs at 14 release locations were used to explore the agreement between dilution factors for the forward and backwards time directions. Four of the release locations have correlation coefficients between forward and backwards dilution factors greater than 0.9. None of the four have large elevation changes within 100 km of the release location. The two release locations with the lowest correlation coefficients are in mountainous terrain with large elevation differences. Elevation changes have a greater negative influence on the correlations than distance to the sampler or plume transit times. The locations of the releases were estimated using dilution factors from backwards ATM runs. Many of the location estimates are close to the release point, vindicating the general approach of using ATM runs backwards in time. Aggregated over the 14 release points, 26% of the location estimates were within 10 km of the release point, 61% were within 25 km, 80% were within 50 km, and 87% were within 75 km. Most of the remaining 13% (poor matches) occur for two release locations in mountainous terrain. Good time-reversibility cannot be guaranteed for a new analysis, so we recommend that any source term solution using backwards ATM runs should include comparisons based on forward ATM runs. As an example, calculations show good agreement between dilutions in different time-directions for samples taken after the announced nuclear test by the Democratic People’s Republic of Korea in 2013.
Eslinger, Paul W.↗
Exploiting the Temperature Dependence of Magnetic Susceptibility to Control Convection in Fundamental Studies of Solidification Phenomena
It is well known that convection is a dominant mass transport mechanism when materials are solidified on Earth's surface. This convection is caused by gradients in density (and therefore gravitational force) that are brought about by gradients in temperature, composition or both. Diffusion of solute is therefore dwarfed by convection and the study of fundamental parameters, such as dendrite tip shape and growth velocity in the absence of convection is nearly impossible. Significant experimental work has therefore been carried out in orbiting laboratories with the intent of minimizing convection by minimizing gravity. One of the best known experiments of this kind is the Isothermal Dendritic Growth Experiment (IDGE), supported by NASA. Naturally such experiments are costly and one objective of the present investigation is to develop an experimental method whereby convection can be- halted, in solidification and other experiments, on the surface. A second objective is to use the method to minimize convection resulting from the residual accelerations suffered by experiments in microgravity. The method to be used to minimize convection relies on the dependence of the magnetic susceptibility of a fluid on temperature or composition (whichever is driving convection). All materials experience a force when placed in a magnetic field gradient. The direction and magnitude of that force depend on the magnetic susceptibility of the material. Consequently the force will vary if the susceptibility varies with temperature or composition. With a magnetic field gradient in the right direction (typically upward) and of the right magnitude, this variation in the magnetic force can be made to exactly cancel the variation in the gravitational force. Expressed another way, normal buoyancy is exactly countered by a "magnetic buoyancy". To demonstrate the principle, a solution of MnC12 in water has been used. First the variation of the susceptibility of this paramagnetic solution with temperature and concentration was measured. Then a "cell", containing this solution and 50mm long by 15mm high by 155mm wide, was placed in a superconducting magnet at Marshall Space Flight Center. The magnetic field was measured at various positions within the bore of the magnet using a Hall effect probe. In this way, a position was found where the magnetic field gradient was predominantly upward; the magnitude of the gradient could then be adjusted by adjusting the current of the magnet. The ends of the cell consisted of machined copper blocks maintained at controlled temperatures by circulating water from constant temperature baths. The walls of the cell were of rectangular section glass tubing so that the cell contents could be seen. Velocities arising from thermal gradients within the cell were measured by particle image velocimetry (PIV). Particles used for this purpose were silver-coated hollow glass spheres of micrometers diameter and nearly the same density as the solution. A central vertical plane of the cell was illuminated by a laser beam passing through a cylindrical lens. Digital images of the particles were captured on a CCD camera and fed to a computer so that frame-to-frame movements of particles traveling with the fluid were captured. These images were employed to compute velocity maps using commercial PIV software. In a typical experiment the cold end of the cell was maintained at 10C and the warm end at 30 C. With no current in the magnet, i.e.- with natural -convection allowed to occur, the fluid was observed to circulate with an average speed of approximately 0.3 millimeters per second. It was visually apparent that this circulation was diminished as the current was increased. At currents of approximately 20A the flow was halted, to within the precision of the PIV measurements. At yet higher currents the convection was reversed with the hotter solution sinking and the cooler solution rising. At 40A this reversed convection had speeds averaging 0.43 millimeters per second. The measurements of susceptibility and density allow an estimate of the field gradient necessary to halt convection in the experiment. That estimate was 7.8T (squared) per meter and the convection was observed to halt in the magnet at a current giving 7.21T (squared) per meter from the magnetic field measurements. Calculations of the flow have been carried out using the computational fluid dynamics software FLUENT and show good agreement with the measurements.
Seybert, C. D.↗
Insight into cation disorder of Li{sub 2}Fe{sub 0.5}Mn{sub 0.5}SiO{sub 4}
Transition metal lithium orthosilicates are promising cathode materials for lithium-ion batteries. Here we report a combined experimental (in situ X-ray diffraction) and computational (static lattice and molecular dynamics) study of the thermal behavior of the Li{sub 2}Fe{sub 0.5}Mn{sub 0.5}SiO{sub 4} orthosilicate from room temperature to 950 °C. Our X-ray results showed that Pmnb polymorph is the most stable all over the explored temperature range. A significant cation disorder up to 80%, based on the anti-site defect, was found. The defect concentration depends on the synthesis route and temperature, and is completely reversible after the thermal treatments. Moreover, a careful analysis of the impurity phases allowed us to identify Li{sub 2}SiO{sub 3}, Fe{sub 3}O{sub 4} and Li{sub 3}Fe{sub 5}O{sub 8}, the last one never reported before. The minimization of defects by opportunely tuning the synthetic parameters would be of great importance in view of potential applications of these materials in lithium batteries. - Graphical abstract: A combined experimental in situ X-ray diffraction and computational study of the thermal behavior of the Li{sub 2}Fe{sub 0.5}Mn{sub 0.5}SiO{sub 4} is reported herein. The anti-site defect does justify the diffraction patterns changes with temperature. Highlights: ► Study of the thermal behavior of Li{sub 2}Fe{sub 0.5}Mn{sub 0.5}SiO{sub 4}. ► The anti-site defect does justify the diffraction patterns changes with temperature. ► The Pmnb polymorph is stable in the investigated temperaturerange.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗