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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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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Investigating a novel magnetic MAX phase nitride and its (001)-surfaces

We report magnetic MAX phases including their surfaces exhibit promising functional properties for magneto-electronic devices and self-monitoring smart coatings. By employing an integrated ab-initio approach, here we investigate a new member of the MAX phase, Mn 2 AuN. This compound satisfies the chemical, mechanical and dynamical stability criteria, leading to a possibility of its synthesis, and exhibits electronic and elastic anisotropy. The identified ferromagnetic configuration (with high Curie temperature) is the most energetically favorable among the five different spin configurations i.e., non-magnetic, ferromagnetic, and three anti-ferromagnetic. From the coatings perspective, the surface properties of Mn 2 AuN(001) terminations are investigated considering the four possible surface termination models. Remarkably, the magnetism does not get vanished even after cleaving the bulk unit cell into the (001)-surfaces. While evaluating the surface energetics in different chemical potentials, the N-001 terminated surface comes out to be the most stable termination contrasting with carbide MAX phases and is the only termination that exhibits the magnetic characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electron correlations in the ${H_{c2}}$ of FeySe$_{1-x}$Sx (0.10 $\leqslant x\leqslant$ 0.24, $y\geqslant$ 0.9)

In this work, we report on the evolution of the electronic correlation strength across the nematic critical point in FeySe$_{1-x}$Sx ($0.10\leqslant x \leqslant0.24; y \geqslant0.9$), inferred from the measurements of the slope of the upper critical field $H_{c2}$. Superconducting transition T c and quasiparticle mass $m^*$ exhibit similar reduction with sulfur content x. Our results indicate that electronic correlations from all Fermi surface pockets show strong interconnection with pairing strength and are not governed by the change of nematic fluctuations. The upper critical field anisotropy γH = $H_{c2}^{ab}$/$H_{c2}^c$ exhibits a minimum in the critical region and stronger temperature dependence away from it.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Verification of stability and unraveling the electronic and physical properties of bulk and (001)-surfaces of newly synthesized Ti 2 ZnX (X = C, N) MAX phases

MAX phase family has been extended by the addition of late transition metals at the A-site with the expectation of diverse functional properties. Here, we present our systematic density functional investigation on the thermodynamic and phonon stabilities, elastic properties, including elastic constants, elastic moduli and elastic anisotropy of newly synthesized Ti 2 ZnX (X = C, N) phases in comparison with conventional Ti 2 AlX (X = C, N). Due to the smaller size of N as compared to C, the unit cell dimension is reduced when C atoms are replaced by N atoms at the X-site. Furthermore, the Ti 2 ZnC and Ti 2 ZnN are stable at the equilibrium volume of 110.84 Å 3 and 105.70 Å 3 . The thermodynamic, mechanical and dynamical stabilities are validated by estimating the formation energies, elastic constants and phonon dispersions, respectively. The elastic properties of Ti 2 ZnN are less anisotropic as compared to those of Ti 2 ZnC. To understand the thin-film characteristics in Ti 2 ZnX, the surface properties with (001)-terminated slabs are investigated. Both Ti 2 ZnX bulk and (001)-surfaces exhibit metal-like electronic structures. There is a strong covalent bonding between Ti-X and Ti-Zn atoms confirmed by the charge density map and Mulliken population analysis. Additional states are generated at the Fermi level (EF) due to the unusual d-p states hybridization between Ti and Zn atoms. The anisotropy in chemical bonding is confirmed by the cleavage energy difference between Ti-X and Ti-Zn. Here, Ti(X)-001 and Zn-001 terminations are stable surfaces; however, in terms of chemical potentials, Zn-001 termination is the most favourable in Ti 2 ZnX.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Unusual magnetotransport in twisted bilayer graphene from strain-induced open Fermi surfaces

Anisotropic hopping in a toy Hofstadter model was recently invoked to explain a rich and surprising Landau spectrum measured in twisted bilayer graphene away from the magic angle. Suspecting that such anisotropy could arise from unintended uniaxial strain, we extend the Bistritzer–MacDonald model to include uniaxial heterostrain and present a detailed analysis of its impact on band structure and magnetotransport. We find that such strain strongly influences band structure, shifting the three otherwise-degenerate van Hove points to different energies. Coupled to a Boltzmann magnetotransport calculation, this reproduces previously unexplained nonsaturating B 2 magnetoresistance over broad ranges of density near filling ν = ± 2 and predicts subtler features that had not been noticed in the experimental data. In contrast to these distinctive signatures in longitudinal resistivity, the Hall coefficient is barely influenced by strain, to the extent that it still shows a single sign change on each side of the charge neutrality point—surprisingly, this sign change no longer occurs at a van Hove point. The theory also predicts a marked rotation of the electrical transport principal axes as a function of filling even for fixed strain and for rigid bands. More careful examination of interaction-induced nematic order versus strain effects in twisted bilayer graphene could thus be in order.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Exploring microstructures and anisotropies of serpentinites

Serpentine minerals have received a lot of attention because of their unique crystal structures, their wide occurrence in orogenic belts and their potential role in contributing seismic anisotropy in subducting slabs. Several studies have investigated crystal preferred orientation (CPO) in high temperature antigorite serpentinites from Japan, the Alps, Spain, Cuba and Tibet, documenting significant crystal alignment. However, only a limited number of lower grade serpentines have been explored to date. Mainly because of submicroscopic microstructural heterogeneities CPO cannot be measured with conventional methods such as optical microscopy and EBSD. In this study 15 serpentinites from different tectonic settings in California, the Central Alps and Northern Spain have been investigated, mainly with high energy synchrotron X-ray diffraction, to quantify bulk crystal alignment. We find that CPO is strong on sheared surfaces of fractured blocks and secondary veins but the bulk of most serpentinite samples, except high-grade recrystallized antigorite serpentinite, show only weak crystal alignment. Correspondingly calculated seismic anisotropy based on CPO is not very significant. This is supported by very heterogeneous microstructures as documented with SEM and TEM analyses.

58 GEOSCIENCES↗
DOE OSTI2020

The Atacama Cosmology Telescope: DR4 maps and cosmological parameters

In this paper, we present new arcminute-resolution maps of the Cosmic Microwave Background temperature and polarization anisotropy from the Atacama Cosmology Telescope, using data taken from 2013–2016 at 98 and 150 GHz. The maps cover more than 17,000 deg 2 , the deepest 600 deg 2 with noise levels below 10µK-arcmin. We use the power spectrum derived from almost 6,000 deg 2 of these maps to constrain cosmology. The ACT data enable a measurement of the angular scale of features in both the divergence-like polarization and the temperature anisotropy, tracing both the velocity and density at last-scattering. From these one can derive the distance to the last-scattering surface and thus infer the local expansion rate, H 0 . By combining ACT data with large-scale information from WMAP we measure H 0 = 67.6±1.1 km/s/Mpc, at 68% confidence, in excellent agreement with the independently-measured Planck satellite estimate (from ACT alone we find H 0 = 67.9 ± 1.5 km/s/Mpc). The ΛCDM model provides a good fit to the ACT data, and we find no evidence for deviations: both the spatial curvature, and the departure from the standard lensing signal in the spectrum, are zero to within 1σ; the number of relativistic species, the primordial Helium fraction, and the running of the spectral index are consistent with ΛCDM predictions to within 1.5–2.2σ. We compare ACT, WMAP, and Planck at the parameter level and find good consistency; we investigate how the constraints on the correlated spectral index and baryon density parameters readjust when adding CMB large-scale information that ACT does not measure. The DR4 products presented here will be publicly released on the NASA Legacy Archive for Microwave Background Data Analysis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Cosmic topology. Part I. Limits on orientable Euclidean manifolds from circle searches

The Einstein field equations of general relativity constrain the local curvature at every point in spacetime, but say nothing about the global topology of the Universe. Cosmic microwave background anisotropies have proven to be the most powerful probe of non-trivial topology since, within ΛCDM, these anisotropies have well-characterized statistical properties, the signal is principally from a thin spherical shell centered on the observer (the last scattering surface), and space-based observations nearly cover the full sky. The most generic signature of cosmic topology in the microwave background is pairs of circles with matching temperature and polarization patterns. No such circle pairs have been seen above noise in the WMAP or Planck temperature data, implying that the shortest non-contractible loop around the Universe through our location is longer than 98.5% of the comoving diameter of the last scattering surface. We translate this generic constraint into limits on the parameters that characterize manifolds with each of the nine possible non-trivial orientable Euclidean topologies, and provide a code which computes these constraints. In all but the simplest cases, the shortest non-contractible loop in the space can avoid us, and be shorter than the diameter of the last scattering surface by a factor ranging from 2 to at least 6. Further, this result implies that a broader range of manifolds is observationally allowed than widely appreciated. Probing these manifolds will require more subtle statistical signatures than matched circles, such as off-diagonal correlations of harmonic coefficients.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A-type antiferromagnetic order in semiconducting EuMg 2 Sb 2 single crystals

Eu-based Zintl-phase materials EuA 2 Pn 2 (A = Mg, In, Cd, Zn; Pn = Bi, Sb, As, P) have generated significant recent interest owing to the complex interplay of magnetism and band topology. Here, we investigated the crystallographic, magnetic, and electronic properties of the layered Zintlphase single crystals of EuMg 2 Sb 2 with the trigonal CaAl 2 Si 2 crystal structure (space group $P\bar{3}m1$). Electrical resistivity measurements complemented with angle-resolved photoemission spectroscopy (ARPES) studies and density functional theory (DFT) calculations find an activated behavior with intrinsic conductivity at high temperatures indicating a semiconducting electronic ground state with a narrow energy gap of 370 meV. Magnetic susceptibility and zero-field heat capacity measurements indicate that the compound undergoes antiferromagnetic (AFM) ordering at the Néel temperature T N = 8.0(2) K. Here, zero-field neutron-diffraction measurements reveal that the AFM ordering is A-type where the Eu spins (Eu 2+ , S = 7/2) arranged in ab-plane layers are aligned ferromagnetically in the ab plane and the Eu spins in adjacent layers are aligned antiferromagnetically. Eu-moment reorientation within the ab planes in the trigonal AFM domains associated with a very weak inplane magnetic anisotropy is also evident below T N at low fields < 0.05 T. Although isostructural semimetallic EuMg 2 Bi 2 is reported to host Dirac surface states, the observation of narrow-gap semiconducting behavior in EuMg 2 Sb 2 implies a strong role of spin-orbit coupling (SOC) in tuning the electronic states of these materials. Our DFT studies also suggest, besides the SOC, the more electronegative and smaller Sb than Bi shifts the low-lying conduction bands along the Γ-A direction to higher energy, resulting in an indirect bulk band gap between the Γ and M points for EuMg 2 Sb 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

A Method for Dimensionally Adaptive Sparse Trigonometric Interpolation of Periodic Functions

We present a method for dimensionally adaptive sparse trigonometric interpolation of multidimensional periodic functions belonging to a smoothness class of finite order. This method targets applications where periodicity must be preserved and the precise anisotropy is not known a priori. To the authors' knowledge, this is the first instance of a dimensionally adaptive sparse interpolation algorithm that uses a trigonometric interpolation basis. The motivating application behind this work is the adaptive approximation of a multi-input model for a molecular potential energy surface (PES) where each input represents an angle of rotation. Our method is based on an anisotropic quasi-optimal estimate for the decay rate of the Fourier coefficients of the model; a least-squares fit to the coefficients of the interpolant is used to estimate the anisotropy. Thus, our adaptive approximation strategy begins with a coarse isotropic interpolant, which is gradually refined using the estimated anisotropic rates. The procedure takes several iterations where ever-more accurate interpolants are used to generate ever-improving anisotropy rates. We present several numerical examples of our algorithm where the adaptive procedure successfully recovers the theoretical “best” convergence rate, including an application to a periodic PES approximation. An open-source implementation of our algorithm resides in the Tasmanian UQ library developed at Oak Ridge National Laboratory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Direct observation of the magnetic anisotropy of an Fe(II) spin crossover molecular thin film

Abstract In this work, we provide clear evidence of magnetic anisotropy in the local orbital moment of a molecular thin film based on the SCO complex [Fe(H 2 B(pz) 2 ) 2 (bipy)] (pz = pyrazol−1−yl, bipy = 2,2′−bipyridine). Field dependent x-ray magnetic circular dichroism measurements indicate that the magnetic easy axis for the orbital moment is along the surface normal direction. Along with the presence of a critical field, our observation points to the existence of an anisotropic energy barrier in the high-spin state. The estimated nonzero coupling constant of ∼2.47 × 10 −5 eV molecule −1 indicates that the observed magnetocrystalline anisotropy is mostly due to spin–orbit coupling. The spin- and orbital-component anisotropies are determined to be 30.9 and 5.04 meV molecule −1 , respectively. Furthermore, the estimated g factor in the range of 2.2–2.45 is consistent with the expected values. This work has paved the way for an understanding of the spin-state-switching mechanism in the presence of magnetic perturbations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Cytosine monohydrate under mechanical stress

We report nanoindentation performed with a conospherical tip on the (100) face of cytosine monohydrate (CM) revealed a highly anisotropic response over a range of loads. Post-indent atomic force microscopy images identified an asymmetric deformation response owing to the pro-chiral structure of the surface. Activation of low rugosity slip planes induces movement of π-stacks rather than their displacement along the 1-dimensional hydrogen bonded ribbon direction. Anisotropy arises because slip can only propagate to one side of the indent, as the tip itself imparts a barrier to slip on the preferred plane thereby forcing the activation of secondary slip systems and pileup. The anisotropic deformation is of interest in relation to previous work which proposed a ribbon–rotation model to account for the topotactic conversion between CM and the product of its dehydration. The asymmetry in the nanomechanical properties exhibited by CM provides further support for the rotational model put forth and also serves to underscore the inherent relationship between a hydrate's mechanical properties and its solid state dehydration mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Spin canting of Ni/CoO/Fe films grown on curved MgO(0 0 1) substrate

Using element-resolved x-ray magnetic circular dichroism (XMCD) and x-ray magnetic linear dichroism (XMLD) measurements, we determined the spin orientations of Ni, CoO and Fe films in Ni/CoO/Fe films grown on a curved MgO(0 0 1) substrate. We find that the vicinal surface of MgO(0 0 1) substrate results in a spin canting towards out-of-plane direction in the Ni and CoO films as a result of the interfacial coupling. The Ni spin canting angle increases monotonically with the vicinal angle in the studied range of 0–17° and the CoO spin canting angle increases more rapidly towards saturation only at a few degrees of the vicinal angle. The uniaxial magnetic anisotropy induced in the Ni layer by the Ni/CoO interfacial coupling is quantitatively determined and is shown to increase monotonically with the vicinal angle. Our result provides a new pathway for tailoring the spin orientation by modifying the substrate surface symmetry in combining with the ferromagnetic/antiferromagnetic interfacial interaction in thin-film based spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Anisotropy of the magnetic and transport properties of EuZn 2 As 2

Several recent studies have shown that the anisotropy in the magnetic structure of EuCd 2 As 2 plays a significant role in stabilizing the Weyl nodes. Therefore, to investigate the relationship between magnetic anisotropy and Weyl physics, we present a comparative study between EuZn 2 As 2 and EuCd 2 As 2 that are isostructural but with different magnetic anisotropy. We performed structural analysis, electronic transport, and magnetization experiments on millimeter-sized single crystals of EuZn 2 As 2 , and compared the results to those of EuCd 2 As 2 . By combining the first principle calculations and neutron diffraction experiment, we identify the magnetic ground state of EuZn 2 As 2 as A-type antiferromagnetic order with a transition temperature (T_N = 19.6 K) twice that of EuCd 2 As 2 . Like EuCd 2 As 2 , the negative magnetoresistance of EuZn 2 As 2 is observed after suppressing the resistivity peak at T_N with increasing fields. However, the anisotropy in both transport and magnetization are much reduced in EuZn 2 As 2 . The difference could be ascribed to the weaker spin-orbit coupling, more localized d orbitals, and a larger contribution from the Eu s orbitals in the zinc compound, as suggested by the electronic band calculations. The same band structure effect could be also responsible for the observation of a smaller nonlinear anomalous Hall effect in EuZn 2 As 2 compared to EuCd 2 As 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Imaging the Acceptor Wave Function Anisotropy in Silicon

We present the first scanning tunneling microscopy (STM) image of hydrogenic acceptor wave functions in silicon. These acceptor states appear as square-ring-like features in STM images and originate from near-surface defects introduced by high-energy bismuth implantation into a silicon (001) wafer. Scanning tunneling spectroscopy confirms the formation of a p-type surface. Effective-mass and tight-binding calculations provide an excellent description of the observed square-ring-like features, confirming their acceptor character and attributing their symmetry to the light- and heavy-hole band degeneracy in silicon. A detailed understanding of the energetic and spatial properties of acceptor wave functions in silicon is essential for engineering large-scale acceptor-based quantum devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Pearl vortices in anisotropic superconducting films

The magnetic field of vortices in anisotropic superconducting films is considered in the framework of anisotropic London approach. It is found that at distances large relative to the core size, the magnetic field normal to the film surface may change sign. Here, we find that the magnetic field attenuates at large distances as 1/r 3 as it does in isotropic films, but the anisotropy induces an angular dependence to the supercurrents which causes the sign of the field to change for anisotropy parameters γ = λ 2 /λ 1 > $\sqrt{2}$ in some parts of the (x, y) plane.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Self-consistently renormalized spin-wave theory of layered ferromagnets on the honeycomb lattice

We develop a self-consistently renormalized spin-wave theory, within a mean-field approximation, for the two-dimensional Heisenberg ferromagnet with perpendicular easy-axis anisotropy on the honeycomb lattice, as well as its few-layer and bulk extensions. In this method, the magnetization dependence on temperature is found as the solution of the self-consistency equation. Furthermore, we account for the physical difference of surface and bulk layers by treating the layers as separate sublattices. Thus the method can be readily generalized to study various magnetic phenomena in a broad range of systems, including those comprising magnetically inequivalent sublattices. Using our theory, we calculate the temperature-dependent magnetization for two chromium-based layered van der Waals insulating magnets, Cr 2 Ge 2 Te 6 and CrI 3 , employing various sets of Heisenberg exchange and single-ion anisotropy values reported for these materials in the existing literature. As expected, we observe a strong dimensionality effect where the ordering temperature is reduced and its sensitivity on the anisotropy is enhanced with the decrease of dimensionality.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Investigations into Spin- and Unpolarized Secondary Electron-Induced Reactions in Self-Assembled Monolayers of Cysteine

Cysteine is the simplest thiolated, chiral amino acid and is often used as the anchor for studies of self-assembled monolayers (SAMs) of complex biomolecules such as peptides. Understanding the interaction of SAMs of cysteine with low-energy secondary electrons (SEs) produced by X-rays can further our understanding of radiation damage in biomolecules. In particular, if the electrons are polarized, chiral-selective chemistry could have bearing on the origin of homochirality in nature. In the present paper, we use synchrotron radiation-based X-ray photoelectron spectroscopy to determine the changes that occur in the bonding of self-assembled layers of cysteine on gold as a result of soft X-ray irradiation. To investigate the possibility of chiral selectivity resulting from the interaction of low-energy, spin-polarized SEs (SPSEs), measurements were conducted on cysteine adsorbed on a 3 nm-thick gold layer deposited on a CoPt thin-film multilayer with perpendicular magnetic anisotropy. Time-dependent measurements of the C 1s, N 1s, O 1s, S 2p, and Au 4f core levels are used to follow the changes in surface chemistry and determine reaction cross-sections as a function of SE exposure. Analysis of the data results in cross-sections in the range of 5-7 Mb and suggests possible reaction pathways. Changing the magnetization direction of the CoPt multilayer produces SPSEs with opposite polarity. Some evidence of spin-dependent reactions is indicated but is inconclusive. Possible reasons for the discrepancy are posited.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2026

Magnetization orientation-dependent Shubnikov-de Haas oscillations in ferromagnetic Weyl semimetal Co 3 Sn 2 S 2

We report a study of Shubnikov–de Haas oscillations in high-quality single crystals of ferromagnetic Weyl semimetal Co 3 Sn 2 S 2 . The Fermi surfaces resolved in our experiments are three-dimensional and reflect an underlying trigonal crystallographic symmetry. Combined with density functional calculations, we identify that multiple Fermi surfaces in the system—of both electron and hole nature—arise from the energy dispersion of the (spin-orbit gapped) mirror-protected nodal rings. We observe an evolution of the Fermi surfaces with in-plane magnetic fields, in contrast to field perpendicular to the kagome lattice planes, which has little effect. Viewed alongside the easy-axis anisotropy of the system, our observation reveals an evolution of the electronic structure of Co 3 Sn 2 S 2 —including the Weyl points—with the ferromagnetic moment orientation. Through the case study of Co 3 Sn 2 S 2 , our results provide concrete experimental evidence of an anisotropic interplay via spin-orbit coupling between the magnetic degrees of freedom and electronic band singularities, which has long been expected in semimetallic and metallic magnetic systems.

36 MATERIALS SCIENCE↗