SEARCH · Search NASA
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Using high resolution Fourier Transform Infrared Spectroscopy (FTIR) absorbance/transmittance spectral data for ammonium sulfate (AMS), calcium carbonate (CAC) and ammonium nitrate (AMN), comparisons were made with previously published complex refractive indices data for AMS and CAC to infer experimental parameters to determine the imaginary refractive index for AMN in the infrared wavelength range from 2 to 20 microns. Kramers-Kronig mathematical relations were applied to calculate the real refractive index for the three compositions. Excellent agreement for AMS and CAC with the published values was found, validating the complex refractive indices obtained for AMN. Backscatter calculations using a lognormal size distribution for AMS, AMN, and CAC aerosols were performed to show differences in their backscattered spectra.
Abstract Kagome magnets provide a fascinating platform for a plethora of topological quantum phenomena, in which the delicate interplay between frustrated crystal structure, magnetization, and spin–orbit coupling (SOC) can engender highly tunable topological states. Here, utilizing angle‐resolved photoemission spectroscopy, the Weyl lines are directly visualized with strong out‐of‐plane dispersion in the A–A stacked kagome magnet GdMn 6 Sn 6 . Remarkably, the Weyl lines exhibit a strong magnetization‐direction‐tunable SOC gap and binding energy tunability after substituting Gd with Tb and Li, respectively. These results not only illustrate the magnetization direction and valence counting as efficient tuning knobs for realizing and controlling distinct 3D topological phases, but also demonstrate AMn 6 Sn 6 (A = rare earth, or Li, Mg, or Ca) as a versatile material family for exploring diverse emergent topological quantum responses.
Pressure-driven membrane separation promises a sustainable energy-water nexus but is hindered by ubiquitous fouling. Natural systems evolved from prebiotic chemistry offer a glimpse of creative solutions. Herein, a prebiotic-chemistry-inspired aminomalononitrile (AMN)/Mn 2+ -mediated mineralization method is reported for universally engineering a superhydrophilic hierarchical MnO 2 nanocoating to endow hydrophobic polymeric membranes with exceptional catalytic cleaning ability. Green hydrogen peroxide catalytically triggered in-situ cleaning of the mineralized membrane and enabled operando flux recovery to reach 99.8%. The mineralized membrane exhibited a 9-fold higher recovery compared to the unmineralized membrane, which is attributed to active catalytic antifouling coupled with passive hydration antifouling. Electron density differences derived from the precursor interaction during mediated mineralization unveiled an electron-rich bell-like structure with an inner electron-deficient Mn core. This work paves the way to construct multifunctional engineered materials for energy-efficient water treatment as well as for diverse promising applications in catalysis, solar steam generation, biomedicine, and beyond.
Abstract A Mn(II) salt and A + CN − under anaerobic conditions react to form 2‐D and 3‐D extended structured compounds of A m Mn II n (CN) m+2n stoichiometry. Here, the creation and characterization of this large family of compounds, for example AMn II 3 (CN) 7 , A 2 Mn II 3 (CN) 8 , A 2 Mn II 5 (CN) 12 , A 3 Mn II 5 (CN) 13 , and A 2 Mn II [Mn II (CN) 6 ], where A represents alkali and tetraalkylammonium cations, is reviewed. Cs 2 Mn II [Mn II (CN) 6 ] has the typical Prussian blue face centered cubic unit cell. However, the other alkali salts are monoclinic or rhombohedral. This is in accord with smaller alkali cation radii creating void space that is minimized by increasing the van der Waals stabilization energy by reducing ∠Mn−N≡C, which, strengthens the magnetic coupling and increases the magnetic ordering temperatures. This is attributed to the non‐rigidity of the framework structure due the significant ionic character associated with the high‐spin Mn II sites. For larger tetraalkylammonium cations, the high‐spin Mn sites lack sufficient electrostatic A + ⋅⋅⋅NC stabilization and form unexpected 4‐ and 5‐coordinated Mn sites within a flexible, extended framework around the cation; hence, the size, shape, and charge of the cation dictate the unprecedented stoichio‐metry and unpredictable cation adaptive structures. Antiferromagnetic coupling between adjacent Mn II sites leads to ferrimagnetic ordering, but in some cases antiferromagnetic coupling of ferrimagnetic layers are compensated and synthetic antiferromagnets are observed. The magnetic ordering temperatures for ferrimagnetic A 2 Mn II [Mn II (CN) 6 ] with both octahedral high‐ and low‐spin Mn II sites increase with decreasing ∠Mn−N≡C. The crystal structures for all of the extended structured materials were obtained by powder diffraction.
Polycrystalline perovskite AMn{sub 1−x}TiO{sub 3} with A = La{sub 0.5}Pr{sub 0.2}Sr{sub 0.3} (x = 0.0 and 0.1) have been prepared using solid-state reaction method. X-ray powder diffraction and Rietveld refinement revealed that all samples crystallize in a rhombohedral structure with space group R 3-bar c From M–T curve, we determined the Curie temperature, where the magnetization value decreases abruptly. The Curie temperature (T{sub C}) decreases from 280 to 123 K when the percentage of Ti increases to 10%. The values of the magnetization M(H) decrease when increasing the Ti content. Moreover, the magnetocaloric effect (MCE) was estimated in terms of isothermal entropy change (−ΔS{sub M}) using the M(T, μ{sub 0}H) data and employing the thermodynamic Maxwell equation. In addition, using a phenomenological model, we determine magnetocaloric effect from the calculation of magnetization as a function of temperature under different external magnetic fields. Also, we can determine the relative cooling power (RCP) and the specific heat which varies from 2.803 to 7.354 J/(kg/K) for the undoped sample from M(T, μ{sub 0}H) data at different magnetic fields theoretically.
The recent observation that pressure could suppress antiferromagnetic (AFM) order in quasi-one-dimensional AMn 6 Bi 5 Mn-cluster chain materials (A=Na, K, Rb, and Cs) and lead to a superconducting dome offers an alternative Mn-based class of materials with which to study unconventional superconductivity. Using neutron diffraction, we elucidate the exact nature of the previously unknown AFM ground state of KMn 6 Bi 5 and report finding transverse incommensurate spin density waves (SDWs) for the Mn atoms with a propagating direction along the chains. The SDWs have distinct refined amplitudes of ~2.46μ B for the Mn atoms in the pentagons and ~0.29μ B with a large standard deviation for Mn atoms at the center between the pentagons. AFM coupling dominates both the nearest-neighbor Mn-Mn interactions within the pentagon and next-nearest-neighbor Mn-Mn interactions out of the pentagon (along the propagating wave). The SDWs exhibit both local and itinerant characteristics potentially due to cooperative interactions between local magnetic exchange and conduction electrons. Single crystal x-ray diffraction below the AFM transition revealed satellite peaks originating from charge density waves along the chain direction with a q vector twice as large as that of the SDW, pointing to a strong real space coupling between them. Additionally, we report a significant magnetoelastic effect during the AFM transition, especially along the chain direction, observed in temperature-dependent x-ray powder diffraction. Our work not only reveals fascinating intertwined spin, charge, and lattice orders in one-dimensional KMn 6 Bi 5 , but also provides an essential piece of information on its magnetic structure to understand the mechanism of superconductivity in this Mn-based family.
Using a classical Heisenberg model with anisotropic nearest-neighbor superexchange and uniaxial anisotropy, I investigate the magnetic order of the transition metals on the B sites in AMn 1-x Fe x O 3 (A=La, Nd; x=[0,1]) with Monte Carlo methods. Magnetic parameters are extracted from preexisting experimental data when available and otherwise estimated with calculations. Superexchange energies are compared to density functional theory and anisotropy energies to ligand field theory, and the potential for doping-induced strain affecting these parameters is considered. I find coexistence regions of different types of magnetic order (A-type and G-type antiferromagnetism), regions with distinct magnetic transitions for the two order parameters, noncollinear ground states for intermediate values of x that decrease the amplitude of the ordered moment in a way consistent with experiment for low dopings, and a reproduction of the experimentally determined, nonmonotonic interpolation of the ordering temperatures. The detailed shape of the phase boundaries in (x,T) space is found to be diagnostic of the magnetic interactions. Finally, these results also suggest a ferrimagnetic ground state for the A 2 MnFeO 6 double perovskite with T N ≈270K for A=La and Nd.
An on-line minimum variance (MV) parameter identifier is developed which embodies both accuracy and computational efficiency. The formulation results in a linear estimation problem with both additive and multiplicative noise (AMN). The resulting filter which utilizes both the covariance of the parameter vector itself and the covariance of the error in identification is proven to be mean-square convergent and mean-square consistent. The MV parameter identification scheme is then used to construct a stable state and parameter estimation algorithm.