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

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Role of bromine doping on the photovoltaic properties and microstructures of CH{sub 3}NH{sub 3}PbI{sub 3} perovskite solar cells

Organic-inorganic hybrid heterojunction solar cells containing CH{sub 3}NH{sub 3}PbI{sub 3} perovskite compound were fabricated using mesoporous TiO{sub 2} as the electronic transporting layer and spirobifluorence as the hole-transporting layer. The purpose of the present study is to investigate role of bromine (Br) doping on the photovoltaic properties and microstructure of CH{sub 3}NH{sub 3}PbI{sub 3} perovskite solar cells. Photovoltaic, optical properties and microstructures of perovskite-based solar cells were investigated. The X-ray diffraction identified crystal structure of the perovskite layer doped with Br in the solar cell. Scanning electron microscopy observation showed a different behavior of surface morphology and the perovskite crystal structure on the TiO{sub 2} mesoporous structure depending on extent amount of hydrogen doping of Br. The role of bromide halogen doping on the perovskite crystal structure and photovoltaic properties was due to improvement of carrier mobility, optimization of electron structure, band gap related with the photovoltaic parameters of V{sub oc}, J{sub sc} and η. Energy diagram and photovoltaic mechanism of the perovskite solar cells varied with halogen doping was discussed by experimental results.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Soft elastic constants from phonon spectroscopy in hole-doped Ba 1-x (K,Na) x Fe 2 As 2 and Sr 1-x Na x Fe 2 As 2

We report inelastic x-ray scattering measurements of the in-plane polarized transverse acoustic phonon mode propagating along q ∥ [ 100 ] in various hole-doped compounds belonging to the 122 family of iron-based superconductors. Additionally, the slope of the dispersion of this phonon mode is proportional to the square root of the shear modulus C 66 in the q → 0 limit and, hence, sensitive to the tetragonal to orthorhombic structural phase transition occurring in these compounds. In contrast to a recent report for Ba ( Fe 0.94 Co 0.06 ) 2 As 2 [Weber et al. , Phys. Rev. B 98 , 014516 (2018) ], we find qualitative agreement between values of C 66 deduced from our experiments and those derived from measurements of the Young modulus in Ba 1 - x ( K , Na ) x Fe 2 As 2 at optimal doping. These results provide an upper limit of about 50 Å for the nematic correlation length for the investigated optimally hole-doped compounds. Furthermore, we also studied compounds at lower doping levels exhibiting the orthorhombic magnetic phase, where C 66 is not accessible by volume probes, as well as the C 4 tetragonal magnetic phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Properties of Electronic Materials

This final technical report summarizes the research conducted under DOE Grant DE-SC0002623, "Properties of Electronic Materials," led by Principal Investigator Shengbai Zhang at Rensselaer Polytechnic Institute. Over the 16-year period, the project employed first-principles computational methods to investigate the structural, electronic, and dynamic properties of a wide range of electronic materials, with applications in energy technologies, optoelectronics, and data storage. Key areas included topological insulators, phase-change materials, graphene and two-dimensional systems, perovskites for photovoltaics, defect engineering in semiconductors, kagome lattices, and ultrafast carrier dynamics. The research resulted in 115 peer-reviewed publications, advancing fundamental understanding of material behaviors at the atomic scale and contributing to innovations in renewable energy, memory devices, and quantum materials. Findings have implications for improving energy efficiency, developing lead-free solar cells, and enabling high-speed data processing. The work has trained numerous graduate students and postdocs, fostering the next generation of computational materials scientists. The original goals were to develop theoretical models and computational tools to predict and optimize electronic properties of materials for energy applications. All objectives were accomplished, with no major departures from planned methodologies. Challenges in computational scaling were addressed through access to high-performance computing resources.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Theory of the lattice Boltzmann Method: Dispersion, Dissipation, Isotropy, Galilean Invariance, and Stability

The generalized hydrodynamics (the wave vector dependence of the transport coefficients) of a generalized lattice Boltzmann equation (LBE) is studied in detail. The generalized lattice Boltzmann equation is constructed in moment space rather than in discrete velocity space. The generalized hydrodynamics of the model is obtained by solving the dispersion equation of the linearized LBE either analytically by using perturbation technique or numerically. The proposed LBE model has a maximum number of adjustable parameters for the given set of discrete velocities. Generalized hydrodynamics characterizes dispersion, dissipation (hyper-viscosities), anisotropy, and lack of Galilean invariance of the model, and can be applied to select the values of the adjustable parameters which optimize the properties of the model. The proposed generalized hydrodynamic analysis also provides some insights into stability and proper initial conditions for LBE simulations. The stability properties of some 2D LBE models are analyzed and compared with each other in the parameter space of the mean streaming velocity and the viscous relaxation time. The procedure described in this work can be applied to analyze other LBE models. As examples, LBE models with various interpolation schemes are analyzed. Numerical results on shear flow with an initially discontinuous velocity profile (shock) with or without a constant streaming velocity are shown to demonstrate the dispersion effects in the LBE model; the results compare favorably with our theoretical analysis. We also show that whereas linear analysis of the LBE evolution operator is equivalent to Chapman-Enskog analysis in the long wave-length limit (wave vector k = 0), it can also provide results for large values of k. Such results are important for the stability and other hydrodynamic properties of the LBE method and cannot be obtained through Chapman-Enskog analysis.

Lallemand, Pierre↗
DOE OSTI2026

Frequency reproducibility of solid-state thorium-229 nuclear clocks

Solid-state thorium-229 ( 229 Th) nuclear clocks are set to provide new opportunities for precision metrology and fundamental physics. Taking advantage of inherent low sensitivity of a nuclear transition to its environment, orders of magnitude more emitters can be hosted in a solid-state crystal compared with current optical lattice atomic clocks. Furthermore, solid-state systems needing only simple thermal control are key to the development of field-deployable compact clocks. Here we explore and characterize the frequency reproducibility of the 229 Th:CaF 2 nuclear clock transition, a key performance metric for all clocks. We measure the transition linewidth and centre frequency as a function of the doping concentration, temperature and time. We report the concentration-dependent inhomogeneous linewidth of the nuclear transition, limited by the intrinsic host crystal properties. We determine an optimal working temperature for the 229 Th:CaF 2 nuclear clock at 196(5) K, at which the first-order thermal sensitivity vanishes. This would enable in situ temperature co-sensing using different quadrupole-split lines, reducing the temperature-induced systematic shift below the 10 −18 fractional frequency uncertainty level. At 195 K, the reproducibility of the nuclear transition frequency is 220 Hz (fractionally 1.1 × 10 −13 ) for two differently doped 229 Th:CaF 2 crystals over 7 months. Furthermore, these results form the foundation for understanding, controlling and harnessing the coherent nuclear excitation of 229 Th in solid-state hosts and for their applications in constraining temporal variations of fundamental constants.

Atomic and molecular physics↗
NASA NTRS1986

Investigation of chord ratio, stagger, decalage angle, and flap angle for dual wing configurations

Aerodynamical closely coupled dual wing configurations of unequal chords are investigated for medium speed general aviation applications. Vortex panel and momentum boundary layer analysis are utilized for the two-dimensional predictions. A multi-surface vortex lattice method is used for the three-dimensional predictions. In the process of searching for the highest lift to drag ratio upper airfoil to lower airfoil chord ratios, both greater than and less than one, are investigated in terms of stagger, decalage angle, and gap. With the optimum chord ratio, at the optimum stagger and gap, proper spanwise decalage distribution is shown to yield the lowest two dimensional drag results. Various wing taper ratios and wing twists are investigated to increase wing efficiency. Comparisons are made between optimized dual and optimized single wing configurations both with the same fuselage, stabilator surfaces, engines, payload, and fuel. The dual wing configuration is shown to have significantly less drag and hence longer range than the conventional single wing configuration.

Selberg, B. P.↗
DOE OSTI2019

Effects of Holding Time on the Sintering of Cemented Tungsten Carbide Powder and Bonding with High-Strength Steel Wire

Cemented tungsten carbide (WC-10Co) and high-strength (AISI 4340) steel were successfully bonded by hot compaction diffusion bonding at a low temperature. The effects of holding time (5-50 min) on microstructure and mechanical properties of the sintered carbides and bonding strengths of the dissimilar bilayered composite materials were examined. The results show that the mechanical properties of the carbides increase, but the bonding strength increases firstly and then decreases with the increase in holding time. The maximum density and hardness achieved are 95.92 and 99.5%, respectively. A transitional layer forms at the interface as a result of elemental interdiffusion. The depth of the layer increases with the increase in holding time. The optimal bonding time is determined to be 40 min at a temperature of 1200°C and a pressure 160 MPa, by which the maximum bonding strength of 204 MPa of the WC-10Co/4340 steel joints can be achieved.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mixing effects on spectroscopy and partonic observables of heavy mesons with logarithmic confining potential in a light-front quark model

Using the variational principle, we systematically investigate the mass spectra and wave functions of both 1⁢𝑆 and 2⁢𝑆 state heavy pseudoscalar (𝑃) and vector (𝑉) mesons within the light-front quark model. This approach incorporates a Coulomb plus logarithmic confinement potential to accurately describe the constituent quark and antiquark dynamics. Additionally, spin hyperfine interactions are introduced perturbatively to compute the masses of pseudoscalar and vector mesons. The present analyses of the 1⁢𝑆 and 2⁢𝑆 states require the consideration of mixing between them to account for empirical constraints. These constraints include the mass gap Δ⁢𝑀 𝑃 >Δ⁢𝑀 𝑉 , where Δ⁢𝑀 𝑃⁡(𝑉) =𝑀$^{2⁢𝑆}_{𝑃⁡(𝑉)}$−𝑀$^{1⁢𝑆}_{𝑃⁡(𝑉)}$ and the hierarchy of the decay constants 𝑓 1⁢𝑆 >𝑓 2⁢𝑆 . We find the optimal value of the mixing angle to be 𝜃 =1⁢8°, significantly enhancing the consistency between our spectroscopic predictions and the experimental data compiled by the Particle Data Group. Furthermore, based on the predicted mass, the newly observed resonance 𝐵 𝐽⁡ (5840) could be assigned as a 2 1⁢ 𝑆 0 state in the 𝐵 meson family. The study also reports various pertinent observables, including twist-two distribution amplitudes, electromagnetic form factors, charge radii, 𝜉 moments, and transition form factors that are found to be consistent with both available lattice simulations and experimental data. In addition, our predicted branching ratios for the channels of 𝐵 + →𝜏 + ⁢𝜈 𝜏 as well as rare decays of 𝐵 0 and 𝐵$^0_𝑠$ appear in accordance with experimental data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Simulating the SuperCDMS Dark Matter Detector Response and Readout

Dark matter is one of the remaining great mysteries of modern physics. Cosmological and astrophysical evidence hints strongly at a new particle, or set of particles, unknown to the Standard Model, comprising some 80% of all of the matter in the universe. SuperCDMS is one of the world-leading direct-detection experiments attempting to directly measure interactions between dark and regular matter. SuperCDMS uses solid state crystalline detectors in a nearly-zero background environment to attempt to measure the particle properties of dark matter. The detectors themselves, however, are quite complex; and a very detailed understanding of the microscopic physics is helpful in analyzing the very rare events that occur within them. Furthermore, better understanding and modeling of the detectors can aid in the design and optimization of future iterations of the experiment. The SuperCDMS detectors are well-understood in ideal cases. However, an accurate understanding of the detector response to outlier events or under non-ideal conditions is important for a low-statistics experiment. This work describes the design and implementation of a low temperature condensed matter physics simulation library built on top of the popular Geant4 particle tracking framework. The library, named \Geant4 Condensed Matter Physics" or G4CMP, introduces several solid state concepts to the Geant4 framework such as crystal lattices, phonon quasiparticles, non-scalar elective masses, and implements several physics processes relevant to cryogenic temperature crystals. In addition to the physics library, which is intended for general use, this work also describes a full Monte Carlo simulation package for the SuperCDMS iZIP detectors which utilizes G4CMP at its core and also fully simulates the detector readout sensors. The document will begin with the canonical motivations for the cold dark matter hypothesis, followed by a description of the SuperCDMS experiment. It will then describe the microscopic physics inside of the SuperCDMS detectors, as well as details on their implementation in G4CMP. The full detector simulation with corresponding sensor readout will follow, along with plans for future work; including both scientific studies and improvements, as well as computational improvements and added efficiencies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Block encoding bosons by signal processing

Block Encoding (BE) is a crucial subroutine in many modern quantum algorithms, including those with near-optimal scaling for simulating quantum many-body systems, which often rely on Quantum Signal Processing (QSP). Currently, the primary methods for constructing BEs are the Linear Combination of Unitaries (LCU) and the sparse oracle approach. In this work, we demonstrate that QSP-based techniques, such as Quantum Singular Value Transformation (QSVT) and Quantum Eigenvalue Transformation for Unitary Matrices (QETU), can themselves be efficiently utilized for BE implementation. Specifically, we present several examples of using QSVT and QETU algorithms, along with their combinations, to block encode Hamiltonians for lattice bosons, an essential ingredient in simulations of high-energy physics. We also introduce a straightforward approach to BE based on the exact implementation of Linear Operators Via Exponentiation and LCU (LOVE-LCU). We find that, while using QSVT for BE results in the best asymptotic gate count scaling with the number of qubits per site, LOVE-LCU outperforms all other methods for operators acting on up to qubits, highlighting the importance of concrete circuit constructions over mere comparisons of asymptotic scalings. Using LOVE-LCU to implement the BE, we simulate the time evolution of single-site and two-site systems in the lattice theory using the Generalized QSP algorithm and compare the gate counts to those required for Trotter simulation.

Kane, Christopher F↗
DOE OSTI2019

Epitaxial Growth and Band Alignment of p-NiO/n-Fe2O3 Heterojunction on Al2O3(0001)

Fe2O3 is one of the promising oxide semiconductors as photoanodes for photoelectrochemical water splitting, but its efficiency is still limited by the short diffusion length of photo-excited carriers. Using the internal electric field formed at a p-n heterojunction (HJ) is an efficient strategy to mitigate such limitation. Accordingly, the interfacial atomic structure and band alignment are the most crucial parameters for efficiency optimization. In this work, we report on the epitaxial growth and determination of the band energy alignment of NiO/Fe2O3 p-n heterojunction grown on Al2O3(0001) substrate by pulsed laser deposition. We show that high crystalline quality NiO(111) thin films can be grown on Fe2O3(0001) with epitaxial relationships of [1 ¯11]NiO||[0001 ¯ ]Fe2O3(out-of-plane), [1 ¯1 ¯0]NiO||[011 ¯0]Fe2O3 and [1 ¯12 ¯ ]NiO||[21 ¯1 ¯0]Fe2O3(in-plane). The rotation of NiO hexagons by 30° can effectively reduce the lattice mismatch from ~17.4% to ~1.58%. High resolution X-ray photoelectron spectroscopy reveals that valence and conduction band offset of NiO/Fe2O3 heterojunction are 0.7 eV and 2.3 eV with an upward band bending potential of 0.23 eV for Fe2O3 and a downward band bending potential of 0.32 eV for NiO, respectively. This kind of interfacial band alignment not only facilitates the charge separation, but lowers the overpotentials for oxygen evolution reaction.

Photoelectrochemical Water Splitting, Oxide Semico↗
DOE OSTI2014

Growth, structural and optoelectronic properties tuning of nitrogen-doped ZnO thin films synthesized by means of reactive pulsed laser deposition

Highlights: • PLD technique has been used to elaborate N doped ZnO. • A maximum incorporation of 0.7 at.% has been achieved at a pressure of 25 mTorr. • Increasing the N{sub 2} pressure decreases the nitrogen content with the creation of more defects. • Optical transmission and PL spectra have confirmed the band gap narrowing. - Abstract: Pulsed laser deposition has been successfully used to achieve in-situ nitrogen doping of zinc oxide thin films at a temperature as low as 300 °C. Nitrogen-doped zinc oxide (ZnO:N) thin films with a maximum nitrogen content of 0.7 at.% were obtained by varying the nitrogen background pressure in the range of 0–150 mTorr. The ZnO:N thin films were found to present hexagonal crystalline structure with dense and smooth surface. X-ray photoelectron spectroscopy analysis confirms the effective incorporation of nitrogen into ZnO thin films. Optical transmission together with room temperature photoluminescence measurements show that the band gap of the ZnO:N films shifts from 3.3 eV to 3.1 eV as nitrogen concentration varies in the range of 0.2–0.7 at.%. The narrower band gap is obtained at an optimal nitrogen concentration of 0.22 at.%. This band gap narrowing is found to be caused by both nitrogen incorporation and nitrogen-induced defects in the ZnO:N films.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Quasiparticle band structures and thermoelectric transport properties of p-type SnSe

We used density functional and many-body perturbation theory to calculate the quasiparticle band structures and electronic transport parameters of p-type SnSe both for the low-temperature Pnma and high-temperature Cmcm phases. The Pnma phase has an indirect band gap of 0.829 eV, while the Cmcm has a direct band gap of 0.464 eV. Both phases exhibit multiple local band extrema within an energy range comparable to the thermal energy of carriers from the global extrema. We calculated the electronic transport coefficients as a function of doping concentration and temperature for single-crystal and polycrystalline materials to understand the previous experimental measurements. The electronic transport coefficients are highly anisotropic and are strongly affected by bipolar transport effects at high temperature. Our results indicate that SnSe exhibits optimal thermoelectric performance at high temperature when doped in the 10{sup 19}–10{sup 20 }cm{sup −3} range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

High-efficiency AlGaInP solar cells grown by molecular beam epitaxy

AlGaInP is an ideal material for ultra-high efficiency, lattice-matched multi-junction solar cells grown by molecular beam epitaxy (MBE) because it can be grown lattice-matched to GaAs with a wide 1.9–2.2 eV bandgap. Despite this potential, AlGaInP grown by molecular beam epitaxy (MBE) has yet to be fully explored, with the initial 2.0 eV devices suffering from poor performance due to low minority carrier diffusion lengths in both the emitter and base regions of the solar cell. In this work, we show that implementing an AlGaInP graded layer to introduce a drift field near the front surface of the device enabled greatly improved internal quantum efficiency (IQE) across all wavelengths. In addition, optimizing growth conditions and post-growth annealing improved the long-wavelength IQE and the open-circuit voltage of the cells, corresponding to a 3× increase in diffusion length in the base. Taken together, this work demonstrates greatly improved IQE, attaining peak values of 95%, combined with an uncoated AM1.5G efficiency of 10.9%, double that of previously reported MBE-grown devices.

Faucher, J.↗
DOE OSTI2016

Synthesis, structural characterization, and DFT calculations of 3-buthyl-4-(3-methyl-3-mesitylcyclobut-1-yl)-1,3-thiazole-2(3H)-thione

The title compound, C{sub 21}H{sub 29}NS{sub 2}, has been synthesized and its crystal structure has been determined from single crystal X-ray diffraction data. Crystals are monoclinic, a = 11.4923(8), b = 13.1842(7), c = 14.6583(8) Å, β = 109.983(6)°, sp. gr. P2{sub 1}/c, Z = 4. Mesityl and thiazole groups are in cis positions with respect to the cyclobutane ring. The cyclobutane ring is puckered, with a dihedral angle of 26.6(2)° between the two three-atom planes. The crystal structure involves one weak intermolecular C–H···S hydrogen-bond. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6-311G(d, p) basis set in ground state. Geometric parameters (bond lengths, bond angles and torsion angles) and vibrational assignments have been calculated theoretically and compared with the experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Toward the Stable and Reversible Lattice Oxygen Redox in Li-Rich Layered Oxides

Conventional wisdom on utilizing cation redox in intercalation materials for energy storage has been challenged by a new class of cathode materials where oxygen anions actively participate in the reversible electrochemical reaction. This type of Li-rich layered oxides (LRLO) have captured great interests in the field of energy storage materials as they are considered as one of the most promising cathode materials for future high energy density lithium-ion and lithium metal batteries. However, the activation of solid-state oxygen redox reaction usually causes some detrimental effects on the electrochemical performance (e.g., O 2 loss, voltage fade) preventing the practical application of LRLO (Y. S. Meng et al., Nature Energy, 2018, 3, 641-647; X. Yu et al., Nature Energy, 2018, 3, 690-698). Till now, the charge-compensation mechanism associated with oxygen reduction/oxidation is still under fierce debate. For instance, J.M. Tarascon et al. proposed the presence of peroxo-like species (O 2 n- , O-O: 2.45 Å) in lattice oxygen redox based on the research results of 4d/5d-TM LRLO (Science, 2015, 350, 1516-1521; Nature Materials, 2017, 16, 580-586). In contrast, P. Bruce et al. clearly demonstrated that there is no peroxide species formed in 3d-TM LRLO (Nature Chemistry, 2016, 8, 684-691). The controversial viewpoints regarding oxygen reduction/oxidation at solid state may be originated from the intrinsic complexity of this class of materials and the limitations of the characterization techniques. Our work reveals the origin of stable and reversible lattice oxygen redox in 3d TM LRLO, specifically, the localized structure distortion (i.e., short O-O pairs) accompanying the oxygen redox is favorable for the stability of the average layered lattice structure, maintaining the high-voltage character and topotactic structure-reversibility of LRLO. With a model compound (Li 1.2 Mn 0.54 Co 0.13 Ni 0.13 O 2 ), we for the first time observe a local occurrence of short O-O pair (~2.39 Å) concomitant with the lattice oxygen redox via neutron pair distribution function. It was found that the distance of this short O-O pair is very similar to that of O-O dimer in peroxo-like species, but our quantum mechanical calculation results suggest that the bonding nature of this short O-O pair (in which potential π-type overlap dominated) is quite different from that of peroxo-like O-O dimer (in which σ-type bond formed). Based on these understandings in our work, an optimization guidance for LRLO is unambiguously presented: designing a robust layered structure with high-covalency TMs while constructing a flexible local structure (e.g., honeycomb structure) with high-ionicity TMs to accommodate the local distortion induced by oxygen redox, thus achieving the reversible high energy density in LRLO.

Zhang, Minghao↗
DOE OSTI2013

Magnetism, half-metallicity and electrical transport properties of V- and Cr-doped semiconductor SnTe: A theoretical study

This work presents results for the electronic structure, magnetic properties, and electrical resistivity of the semiconductor SnTe doped with 3d transition metals V and Cr. From the standpoint of potential application in spintronics, we look for half-metallic states and analyze their properties in both rock salt and zinc blende structures using ab initio electronic structure methods. In both cases, it is the Sn-sublattice that is doped with the transition metals, as has been the case with experiments performed so far. We find four half-metallic compounds at their optimized cell volumes. Results of exchange interactions and the Curie temperature are presented and analyzed for all the relevant cases. Resistivity calculation based on Kubo-Greenwood formalism shows that the resistivities of these alloys due to transition metal doping of the Sn-sublattice may vary, in most cases, from typical liquid metal or metallic glass value to 2–3 times higher. 25% V-doping of the Sn-sublattice in the rock salt structure gives a very high resistivity, which can be traced to high values of the lattice parameter resulting in drastically reduced hopping or diffusivity of the states at the Fermi level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Demonstration of MgCr 2– x Mn x O 4 Spinel Oxide Cathodes in High-Voltage Mg Batteries

Solid-solution oxide spinels with high redox voltages and facile Mg 2+ mobility have been identified as promising candidates for practical, high-voltage cathodes in Mg batteries. In this work, we discuss the development of MgCr 2-x Mn x O 4 [x = 0.5, 1, 1.2] solid-solution spinel oxides as a cathode material and their electrochemical performance paired with an Mg anode in a full cell. This work presents the first demonstration of full cells with these materials. Mg-Cr-Mn spinel oxides with varying Cr and Mn contents were synthesized using alternative synthetic routes for optimal electrochemical performance. High-resolution synchrotron powder X-ray diffraction (PXRD), solid-state nuclear magnetic resonance (NMR) spectroscopy, and electron microscopy showed that these different synthetic routes resulted in changes in structures and particle morphologies, which in turn affect the electrochemical performance. Particularly, the urea coprecipitation synthetic route resulted in high-surface-area particles that enabled lower overpotentials and increased discharge capacity. The high surface area also resulted in expedited structural degradation caused by the irreversible migration of Mg 2+ into normally vacant 16c sites in the spinel lattice. This structural degradation was lessened by using a hydrosauna-urea synthesis method, which decreased the Mg/Mn inversion ratio while retaining high-surface-area particles with good cycling performance. Furthermore, our findings highlight the necessity for high surface area or nanostructured spinel oxide cathodes with minimized Mg-Mn inversion to enable spinel oxide cathodes in Mg full cells.

Mg anode↗