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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Magnetic surface domain imaging of uncapped epitaxial FeRh(001) thin films across the temperature-induced metamagnetic transition

The surface magnetic domain structure of uncapped epitaxial FeRh/MgO(001) thin films was imaged by in-situ scanning electron microscopy with polarization analysis (SEMPA) at various temperatures between 122 and 450 K. This temperature range covers the temperature-driven antiferromagnetic-to-ferromagnetic phase transition in the body of the films that was observed in-situ by means of the more depth-sensitive magneto-optical Kerr effect. The SEMPA images confirm that the interfacial ferromagnetism coexisting with the antiferromagnetic phase inside the film is an intrinsic property of the FeRh(001) surface. Furthermore, the SEMPA data display a reduction of the in-plane magnetization occuring well above the phase transition temperature which, thus, is not related to the volume expansion at the phase transition. This observation is interpreted as a spin reorientation of the surface magnetization for which we propose a possible mechanism based on temperature-dependent tetragonal distortion due to different thermal expansion coefficients of MgO and FeRh.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The exo-β- N -acetylmuramidase NamZ from Bacillus subtilis is the founding member of a family of exo-lytic peptidoglycan hexosaminidases

Endo-β-N-acetylmuramidases, commonly known as lysozymes, are well-characterized antimicrobial enzymes that catalyze an endo-lytic cleavage of peptidoglycan; i.e., they hydrolyze the β-1,4-glycosidic bonds connecting N-acetylmuramic acid (MurNAc) and N-acetylglucosamine (GlcNAc). In contrast, little is known about exo-β-N-acetylmuramidases, which catalyze an exo-lytic cleavage of β-1,4-MurNAc entities from the non-reducing ends of peptidoglycan chains. Such an enzyme was identified earlier in the bacterium Bacillus subtilis, but the corresponding gene has remained unknown so far. We now report that ybbC of B. subtilis, renamed namZ, encodes the reported exo-β-N-acetylmuramidase. A ΔnamZ mutant accumulated specific cell wall fragments and showed growth defects under starvation conditions, indicating a role of NamZ in cell wall turnover and recycling. Recombinant NamZ protein specifically hydrolyzed the artificial substrate para-nitrophenyl β-MurNAc and the peptidoglycan-derived disaccharide MurNAc-β-1,4-GlcNAc. Together with the exo-β-N-acetylglucosaminidase NagZ and the exo-muramoyl-L-alanine amidase AmiE, NamZ degraded intact peptidoglycan by sequential hydrolysis from the non-reducing ends. A structure model of NamZ, built on the basis of two crystal structures of putative orthologs from Bacteroides fragilis, revealed a two-domain structure including a Rossmann-fold-like domain that constitutes a unique glycosidase fold. Thus, NamZ, a member of the DUF1343 protein family of unknown function, is now classified as the founding member of a new family of glycosidases (CAZy GH171). NamZ-like peptidoglycan hexosaminidases are mainly present in the phylum Bacteroidetes and less frequently found in individual genomes within Firmicutes (Bacilli, Clostridia), Actinobacteria, and γ-proteobacteria.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Phonon dynamics and Urbach energy studies of MgZnO alloys

The Mg{sub x}Zn{sub 1−x}O alloy system is emerging as an environmentally friendly choice in ultraviolet lighting and sensor technologies. Knowledge of defects which impact their optical and material properties is a key issue for utilization of these alloys in various technologies. The impact of phase segregation, structural imperfections, and alloy inhomogeneities on the phonon dynamics and electronic states of Mg{sub x}Zn{sub 1−x}O thin films were studied via selective resonant Raman scattering (SRRS) and Urbach analyses, respectively. A series of samples with Mg composition from 0–68% were grown using a sputtering technique, and the optical gaps were found to span a wide UV range of 3.2–5.8 eV. The extent of the inherent phase segregation was determined via SRRS using two UV-laser lines to achieve resonance with the differing optical gaps of the embedded cubic and wurtzite structural domains. The occurrence of Raman scattering from cubic structures is discussed in terms of relaxation of the selection rules due to symmetry breaking by atomic substitutions. The Raman linewidth and Urbach energy behavior indicate the phase segregation region occurs in the range of 47–66% Mg. Below the phase segregation, the longitudinal optical phonons are found to follow the model of one-mode behavior. The phonon decay model of Balkanski et al. indicates that the major contributor to Raman linewidth arises from the temperature-independent term attributed to structural defects and alloy inhomogeneity, while the contribution from anharmonic decay is relatively small. Moreover, a good correlation between Urbach energy and Raman linewidth was found, implying that the underlying crystal dynamics affecting the phonons also affect the electronic states. Furthermore, for alloys with low Mg composition structural defects are dominant in determining the alloy properties, while at higher compositions alloy inhomogeneity cannot be neglected.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Magnetochiral tunneling in paramagnetic Co 1/3 NbS 2

Electric currents have the intriguing ability to induce magnetization in nonmagnetic crystals with sufficiently low crystallographic symmetry. Some associated phenomena include the non-linear anomalous Hall effect in polar crystals and the nonreciprocal directional dichroism in chiral crystals when magnetic fields are applied. In this work, we demonstrate that the same underlying physics is also manifested in the electronic tunneling process between the surface of a nonmagnetic chiral material and a magnetized scanning probe. In the paramagnetic but chiral metallic compound Co 1/3 NbS 2 , the magnetization induced by the tunneling current is shown to become detectable by its coupling to the magnetization of the tip itself. This results in a contrast across different chiral domains, achieving atomic-scale spatial resolution of structural chirality. To support the proposed mechanism, we used first-principles theory to compute the chirality-dependent current-induced magnetization and Berry curvature in the bulk of the material. Our demonstration of this magnetochiral tunneling effect opens up an avenue for investigating atomic-scale variations in the local crystallographic symmetry and electronic structure across the structural domain boundaries of low-symmetry nonmagnetic crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structural Phase Separation and Enhanced Superconductivity in La 1.875 Ba 0.125 CuO 4 Under Uniaxial Strain

Strain engineering has attracted significant attention in recent years due to its capability in tuning lattice and electronic structures of quantum materials. Using moderate uniaxial compressive strain, structural phase separation is induced in the low-temperature phase of x = 1/8 La 2-x Ba x CuO 4 (LBCO) single crystals. These structures are low temperature tetragonal (LTT), low temperature less orthorhombic (LTLO), and a plastically deformed nano-domain structure (PDNS), comprised of few-nanometer-sized orthorhombic domains within an amorphous matrix. These three structures exhibit distinct superconducting behaviors. The volume fraction of the LTT structure is suppressed with increasing strain, while its superconducting transition temperature increases and broadens. The LTLO structure exhibits a sharp superconducting transition above 32 K, which increases up to ≈ 36 K at maximum strain. The PDNS phase exhibits a very broad superconducting transition and persists even after removing the strain. This study illustrates the sensitivity of superconductivity to the structure of the LBCO sample near its stripe instability.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Topological Structures in Multiferroics - Domain Walls, Skyrmions and Vortices

Topological structures in multiferroic materials have recently received considerable attention because of their potential use as nanoscale functional elements. Their reduced size in conjunction with exotic arrangement of the ferroic order parameter and potential order parameter coupling allows for emergent and unexplored phenomena in condensed matter and functional materials systems. This will lead to exciting new fundamental discoveries as well as application concepts that exploit their response to external stimuli such as mechanical strain, electric and magnetic fields. In this review we capture the current development of this rapidly moving field with specific emphasis on key achievements that have cast light on how such topological structures in multiferroic materials systems can be exploited for use in complex oxide nanoelectronics and spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Structure of the Newcastle disease virus hemagglutinin-neuraminidase (HN) ectodomain reveals a four-helix bundle stalk

The paramyxovirus hemagglutinin-neuraminidase (HN) protein plays multiple roles in viral entry and egress, including binding to sialic acid receptors, activating the fusion (F) protein to activate membrane fusion and viral entry, and cleaving sialic acid from carbohydrate chains. HN is an oligomeric integral membrane protein consisting of an N-terminal transmembrane domain, a stalk region, and an enzymatically active neuraminidase (NA) domain. Structures of the HN NA domains have been solved previously; however, the structure of the stalk region has remained elusive. The stalk region contains specificity determinants for F interactions and activation, underlying the requirement for homotypic F and HN interactions in viral entry. Mutations of the Newcastle disease virus HN stalk region have been shown to affect both F activation and NA activities, but a structural basis for understanding these dual affects on HN functions has been lacking. Here, we report the structure of the Newcastle disease virus HN ectodomain, revealing dimers of NA domain dimers flanking the N-terminal stalk domain. The stalk forms a parallel tetrameric coiled-coil bundle (4HB) that allows classification of extensive mutational data, providing insight into the functional roles of the stalk region. Mutations that affect both F activation and NA activities map predominantly to the 4HB hydrophobic core, whereas mutations that affect only F-protein activation map primarily to the 4HB surface. Two of four NA domains interact with the 4HB stalk, and residues at this interface in both the stalk and NA domain have been implicated in HN function.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Insights into the Structure of Dimeric RNA Helicase CsdA and Indispensable Role of Its C-Terminal Regions

CsdA has been proposed to be essential for the biogenesis of ribosome and gene regulation after cold shock. However, the structure of CsdA and the function of its long C-terminal regions are still unclear. For this study, we solved all of the domain structures of CsdA and found two previously uncharacterized auxiliary domains: a dimerization domain (DD) and an RNA-binding domain (RBD). Small-angle X-ray scattering experiments helped to track the conformational flexibilities of the helicase core domains and C-terminal regions. Biochemical assays revealed that DD is indispensable for stabilizing the CsdA dimeric structure. We also demonstrate for the first time that CsdA functions as a stable dimer at low temperature. The C-terminal regions are critical for RNA binding and efficient enzymatic activities. CsdA_RBD could specifically bind to the regions with a preference for single-stranded G-rich RNA, which may help to bring the helicase core to unwind the adjacent duplex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Mechanical-force-induced non-local collective ferroelastic switching in epitaxial lead-titanate thin films

Ferroelastic switching in ferroelectric/multiferroic oxides plays a crucial role in determining their dielectric, piezoelectric, and magnetoelectric properties. In thin films of these materials, however, substrate clamping is generally thought to limit the electric-field- or mechanical-force-driven responses to the local scale. Here, we report mechanical-force-induced large-area, non-local, collective ferroelastic domain switching in PbTiO 3 epitaxial thin films by tuning the misfit-strain to be near a phase boundary wherein c/a and a 1 / a 2 nanodomains coexist. Phenomenological models suggest that the collective, c-a-c-a ferroelastic switching arises from the small potential barrier between the degenerate domain structures, and the large anisotropy of a and c domains, which collectively generates much larger response and large-area domain propagation. Large-area, non-local response under small stimuli, unlike traditional local response to external field, provides an opportunity of unique response to local stimuli, which has potential for use in high-sensitivity pressure sensors and switches.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Orientation-resolved domain mapping in tetragonal SrTiO 3 using polarized Raman spectroscopy

Here, we present microscopically resolved, polarized spectroscopy of Raman scattering collected from tetragonal SrTiO 3 . The anisotropic response of first-order Raman peaks within a single tetragonal domain has been measured. From these data, we assign symmetries to the phonons seen in the first-order Raman spectrum which is normally complicated by uncontrolled domain structure. Using a translation stage, we map the local domain orientation of a 3–μm 3 crystal volume near the laser focus and compare it to wide-field polarized images. This technique can be performed with readily available instruments and is relevant to the study of a wide range of related materials, interfaces, and devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Enhanced domain dynamics in alternating current poled rhombohedral Pb(Mg 1/3 Nb 2/3 )O 3 –PbTiO 3 single crystals

Abstract The understanding of domain dynamics in ferroelectric materials is crucial for optimizing their performance in piezoelectric and electro‐optic applications. Although previous studies have focused on static domain structures and macroscopic characteristics, the time‐resolved approach of domains remains largely unexplored. In this study, we compare the dynamic responses of direct current (DC) and alternating current (AC) poled [001]‐oriented rhombohedral Pb(Mg 1/3 Nb 2/3 )O 3 –PbTiO 3 (PMN–PT) single crystals using X‐ray photon correlation spectroscopy (XPCS) during the application of external electric fields. Our results demonstrate that the AC‐poled sample exhibit enhanced reconfiguration of domain variants in response to driving fields compared to the DC‐poled counterpart, as evidenced by accelerated correlation decay and faster relaxation time. This phenomenon is attributed to enhanced reversible domain wall motion achieved through AC poling, which facilitates field‐induced domain realignment. These findings provide insight into the relationship between dynamics and macroscopic properties in relaxor‐PT single crystals for high‐performance applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Structural analysis of extracellular ATP-independent chaperones of streptococcal species and protein substrate interactions

ABSTRACT During infection, bacterial pathogens rely on secreted virulence factors to manipulate the host cell. However, in gram-positive bacteria, the molecular mechanisms underlying the folding and activity of these virulence factors after membrane translocation are not clear. Here, we solved the protein structures of two secreted parvulin and two secreted cyclophilin-like peptidyl-prolyl isomerase (PPIase) ATP-independent chaperones found in gram-positive streptococcal species. The extracellular parvulin-type PPIase, PrsA inStreptococcus pneumoniaeandStreptococcus mutansmaintain dimeric crystal structures reminiscent of folding catalysts that consist of two domains, a PPIase and foldase domain. Structural comparison of the two cyclophilin-like extracellular chaperones fromS. pneumoniaeandStreptococcus pyogeneswith other cyclophilins demonstrates that this group of cyclophilin-like chaperones has novel structural appendages formed by 9- and 24-residue insertions. Furthermore, we demonstrate that deletion ofprsAandslrAgenes impairs the secretion of the cholesterol-dependent pore-forming toxin, pneumolysin inS. pneumoniae. Using protein pull-down and biophysical assays, we demonstrate a direct interaction between PrsA and SlrA with Ply. Then, we developed chaperone-assisted folding assays that show that theS. pneumoniaePrsA and SlrA extracellular chaperones accelerate pneumolysin folding. In addition, we demonstrate that SlrA and, for the first time,S. pyogenes PpiA exhibit PPIase activity and can bind the immunosuppressive drug, cyclosporine A. Altogether, these findings suggest a mechanistic role for streptococcal PPIase chaperones in the activity and folding of secreted virulence factors such as pneumolysin. IMPORTANCE Streptococcal species are a leading cause of lower respiratory infections that annually affect millions of people worldwide. During infection, streptococcal species secrete a medley of virulence factors that allow the bacteria to colonize and translocate to deeper tissues. In many gram-positive bacteria, virulence factors are secreted from the cytosol across the bacterial membrane in an unfolded state. The bacterial membrane-cell wall interface is exposed to the potentially harsh extracellular environment, making it difficult for native virulence factors to fold before being released into the host. ATP-independent PPIase-type chaperones, PrsA and SlrA, are thought to facilitate folding and stabilization of several unfolded proteins to promote the colonization and spread of streptococci. Here, we present crystal structures of the molecular chaperones of PrsA and SlrA homologs from streptococcal species. We provide evidence that theStreptococcus pyogenesSlrA homolog, PpiA, has PPIase activity and binds to cyclosporine A. In addition, we show thatStreptococcus pneumoniaePrsA and SlrA directly interact and fold the cholesterol-dependent pore-forming toxin and critical virulence determinant, pneumolysin.

Microbiology↗
DOE OSTI2025

Quantum confining excitons with an electrostatic moiré superlattice

Quantum confining excitons has been a persistent challenge in the pursuit of strong exciton interactions and quantum light generation. Unlike electrons, which can be readily controlled via electric fields, imposing strong nanoscale potentials on excitons to enable quantum confinement has proven challenging. In this study, we utilize piezoelectric force microscopy to image the domain structures of twisted hexagonal boron nitride (h – BN), revealing evidence of strong in-plane electric fields at the domain boundaries. By placing a monolayer MoSe 2 only one to two nanometers away from the twisted h – BN interface, we observe energy splitting of neutral excitons and Fermi polarons by several millielectronvolts at the moiré domain boundaries. By directly correlating local structural and optical properties, we attribute such observations to excitons confined in a nanoscale one-dimensional electrostatic potential created by the strong in-plane electric fields at the moiré domain boundaries. Intriguingly, this 1D quantum confinement results in pronounced polarization anisotropy in the excitons’ reflection and emission, persistent to temperatures as high as ~80 Kelvins. Furthermore, these findings open new avenues for exploring and controlling strongly interacting excitons for classical and quantum optoelectronics.

2-dimensional systems↗
DOE OSTI2017

A Two-Dimensional Manganese Gallium Nitride Surface Structure Showing Ferromagnetism at Room Temperature

Practical applications of semiconductor spintronic devices necessitate ferromagnetic behavior at or above room temperature. In this paper we demonstrate a two-dimensional manganese gallium nitride surface structure (MnGaN-2D) which is atomically thin and shows ferromagnetic domain structure at room temperature as measured by spin-resolved scanning tunneling microscopy and spectroscopy. Application of small magnetic fields proves that the observed magnetic domains follow a hysteretic behavior. Two initially oppositely-oriented MnGaN-2D domains are rotated into alignment with only 120 mT and remain mostly in alignment at remanence. Additionally, the measurements are further supported by first-principles theoretical calculations which reveal highly spin-polarized and spin-split surface states, with spin polarization of up to 95% for manganese partial density of states.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A coupled discontinuous Galerkin-Finite Volume framework for solving gas dynamics over embedded geometries

Herein, we present a computational framework for solving the equations of inviscid gas dynamics using structured grids with embedded geometries. The novelty of the proposed approach is the use of high-order discontinuous Galerkin (dG) schemes and a shock-capturing Finite Volume (FV) scheme coupled via an hp adaptive mesh refinement (hp-AMR) strategy that offers high-order accurate resolution of the embedded geometries. The hp-AMR strategy is based on a multi-level block-structured domain partition in which each level is represented by block-structured Cartesian grids and the embedded geometry is represented implicitly by a level set function. The intersection of the embedded geometry with the grids produces the implicitly-defined mesh that consists of a collection of regular rectangular cells plus a relatively small number of irregular curved elements in the vicinity of the embedded boundaries. High-order quadrature rules for implicitly-defined domains enable high-order accuracy resolution of the curved elements with a cell-merging strategy to address the small-cell problem. The hp-AMR algorithm treats the system with a second-order finite volume scheme at the finest level to dynamically track the evolution of solution discontinuities while using dG schemes at coarser levels to provide high-order accuracy in smooth regions of the flow. On the dG levels, the methodology supports different orders of basis functions on different levels. The space-discretized governing equations are then advanced explicitly in time using high-order Runge-Kutta algorithms. Numerical tests are presented for two-dimensional and three-dimensional problems involving an ideal gas. The results are compared with both analytical solutions and experimental observations and demonstrate that the framework provides high-order accuracy for smooth flows and accurately captures solution discontinuities.

97 MATHEMATICS AND COMPUTING↗