Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “point group”

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.

At least 37 records · Page 2

Fermionic Finite-Group Gauge Theories and Interacting Symmetric/Crystalline Orders via Cobordisms

We formulate a family of spin Topological Quantum Field Theories (spin-TQFTs) as fermionic generalization of bosonic Dijkgraaf–Witten TQFTs. They are obtained by gauging G-equivariant invertible spin-TQFTs, or, in physics language, gauging the interacting fermionic Symmetry Protected Topological states (SPTs) with a finite group G symmetry. We use the fact that the torsion part of the classification is given by Pontryagin duals to spin-bordism groups of the classifying space BG. We also consider unoriented analogues, that is G-equivariant invertible pin ± -TQFTs (fermionic time-reversal-SPTs) and their gauging. We compute these groups for various examples of abelian G using Adams spectral sequence and describe all corresponding TQFTs via certain bordism invariants in 3, 4 and other dimensions. This gives explicit formulas for the partition functions of spin-TQFTs on closed manifolds with possible extended operators inserted. The results also provide explicit classification of ’t Hooft anomalies of fermionic QFTs with finite abelian group symmetries in one dimension lower. We construct new anomalous boundary spin-TQFTs (surface fermionic topological orders). Finally, we explore SPT and symmetry enriched topologically (SET) ordered states, and crystalline SPTs protected by space-group (e.g. translation Z) or point-group (e.g. reflection, inversion or rotation C m ) symmetries, via the layer-stacking construction.

97 MATHEMATICS AND COMPUTING↗

Ferromagnetic moment in the magnetoelectric antiferromagnet Co 4 ⁢Ta 2 ⁢O 9 : Evidence of the 𝑃⁢1 magnetic space group

Exploring ferromagnetic moments in magnetoelectric materials is of both fundamental and technological importance. It enables the control of the correlated state using an uncompensated moment. However, its material realization is challenging owing to its exclusive microscopic mechanisms. Here, we report a nearly isotropic ferromagnetic moment in the magnetoelectric antiferromagnet Co 4 ⁢Ta 2 ⁢O 9 , by performing dc and ac magnetic susceptibility, magnetization, and neutron diffraction measurements on identical single crystals. Combined with the group theory analysis, we demonstrate a 𝑃⁢1 magnetic space group. This implies that physical activities can occur along any crystallographic direction, which explains the unusual magnetoelectric property of Co 4⁢ Ta 2⁢ O 9 . The ground state is classified as the M-type altermagnet based on the magnetic point group. Our study provides essential information to resolve the debate on the magnetic ground state and understand the magnetoelectric properties of the related compound with the prospect of observing and examining the 𝑃⁢1 magnetic space group or ferromagnet in ferroelectrics.

Antiferromagnets↗

Predictable third harmonic generation in GaAs metasurfaces through group theory inverse design of meta-atoms

Here we report the group theory-based inverse design of meta-atoms for a dielectric metasurface in GaAs with predictable optical linear response and third harmonic generation (THG). Six sharp Fano resonances have been observed with a corresponding polarization dependence as predicted by group theory and the meta-atom’s symmetry in the D2h point group. THG has been observed for two modes under x-polarization excitation and one mode for y-polarization, in agreement with theoretical symmetry predictions. The polarization-dependent THG aspect ratio was observed to reach as high as 108. Through strategic structural or symmetry-preserving perturbations, it was shown that the THG can be enhanced or reduced by a factor of 7. The highest THG conversion efficiency was estimated to be 3.1×10-7 at the pump intensity of 1.51 MW/cm2. This high THG conversion efficiency indicates that our group theory approach to modal engineering opens a new path towards optical nonlinearity tuning in dielectric metasurfaces.

Aoueille, Andrew↗

Large off-diagonal magnetoelectricity in a triangular Co2+-based collinear antiferromagnet

Abstract Magnetic toroidicity is an uncommon type of magnetic structure in solid-state materials. Here, we experimentally demonstrate that collinear spins in a material with R -3 lattice symmetry can host a significant magnetic toroidicity, even parallel to the ordered spins. Taking advantage of a single crystal sample of CoTe 6 O 13 with an R -3 space group and a Co 2+ triangular sublattice, temperature-dependent magnetic, thermodynamic, and neutron diffraction results reveal A-type antiferromagnetic order below 19.5 K, with magnetic point group -3′ and k = (0,0,0). Our symmetry analysis suggests that the missing mirror symmetry in the lattice could lead to the local spin canting for a toroidal moment along the c axis. Experimentally, we observe a large off-diagonal magnetoelectric coefficient of 41.2 ps/m that evidences the magnetic toroidicity. In addition, the paramagnetic state exhibits a large effective moment per Co 2+ , indicating that the magnetic moment in CoTe 6 O 13 has a significant orbital contribution. CoTe 6 O 13 embodies an excellent opportunity for the study of next-generation functional magnetoelectric materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterization and classification of interacting ( 2 + 1 )-dimensional topological crystalline insulators with orientation-preserving wallpaper groups

While free fermion topological crystalline insulators have been largely classified, the analogous problem in the strongly interacting case has been only partially solved. In this work, we develop a characterization and classification of interacting, invertible fermionic topological phases in (2+1) dimensions with charge conservation, discrete magnetic translation and M-fold point group rotation symmetries, which form the group G f = U(1) f × Φ [Z 2 $\rtimes$Z M ] for M = 1,2,3,4, and 6. Φ is the magnetic flux per unit cell. We derive a topological response theory in terms of background crystalline gauge fields, which gives a complete classification of different phases and a physical characterization in terms of quantized response to symmetry defects. We then derive the same classification in terms of a set of real space invariants {$Θ^±_o$} that can be obtained from ground state expectation values of suitable partial rotation operators. We explicitly relate these real space invariants to the quantized coefficients in the topological response theory, and find the dependence of the invariants on the chiral central charge c – of the invertible phase. Finally, when Φ = 0 we derive an explicit map between the free and interacting classifications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Noncollinear Ground State from a Four-Spin Chiral Exchange in a Tetrahedral Magnet

We propose a quartic chiral term m x m y m z ∇ • m for the energy density of a cubic ferromagnet with broken parity symmetry (point group T d ). We demonstrate that this interaction causes a phase transition from a collinear ferromagnetic state to a noncollinear magnetic cone ground state provided its strength exceeds the geometric mean of magnetic exchange and cubic anisotropy. The corresponding noncollinear ground state may also be additionally stabilized by an external magnetic field pointing along certain crystallographic directions. Here, the four-spin chiral exchange does also manifest itself in peculiar magnon spectra and favors spin waves with the wave vector that is perpendicular to the average magnetization direction.

36 MATERIALS SCIENCE↗

Anomalous Hall effects in chiral superconductors

We report theoretical results for the electronic contribution to thermal and electrical transport for chiral superconductors belonging to even or odd-parity E 1 and E 2 representations of the tetragonal and hexagonal point groups. Chiral superconductors exhibit novel properties that depend on the topology of the order parameter and Fermi surface, and—as we highlight—the structure of the impurity potential. An anomalous thermal Hall effect is predicted and shown to be sensitive to the winding number, ν, of the chiral order parameter via Andreev scattering that transfers angular momentum from the chiral condensate to excitations that scatter off the random potential. For heat transport in a chiral superconductor with isotropic impurity scattering, i.e., point-like impurities, a transverse heat current is obtained for ν = ± 1, but vanishes for | ν | > 1. This is not a universal result. For finite-size impurities with radii of order or greater than the Fermi wavelength, R ≥ ℏ / p f, the thermal Hall conductivity is finite for chiral order with | ν | ≥ 2, and determined by a specific Fermi-surface average of the differential cross-section for electron-impurity scattering. Our results also provide quantitative formulae for analyzing and interpreting thermal transport measurements for superconductors predicted to exhibit broken time-reversal and mirror symmetries.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Origin and composition of three heterolithic boulder- and cobble-bearing deposits overlying the Murray and Stimson formations, Gale Crater, Mars

Heterolithic, boulder-containing, pebble-strewn surfaces occur along the lower slopes of Aeolis Mons (“Mt. Sharp”) in Gale crater, Mars. They were observed in HiRISE images acquired from orbit prior to the landing of the Curiosity rover. The rover was used to investigate three of these units named Blackfoot, Brandberg, and Bimbe between sols 1099 and 1410. These unconsolidated units overlie the lower Murray formation that forms the base of Mt. Sharp, and consist of pebbles, cobbles and boulders. Blackfoot also overlies portions of the Stimson formation, which consists of eolian sandstone that is understood to significantly postdate the dominantly lacustrine deposition of the Murray formation. Blackfoot is elliptical in shape (62 x 26 m), while Brandberg is nearly circular (50 x 55 m), and Bimbe is irregular in shape, covering about ten times the area of the other two. The largest boulders are 1.5–2.5 m in size and are interpreted to be sandstones. As seen from orbit, some boulders are light-toned and others are dark-toned. Rover-based observations show that both have the same gray appearance from the ground and their apparently different albedos in orbital observations result from relatively flat skyfacing surfaces. Chemical observations show that two clasts of fine sandstone at Bimbe have similar compositions and morphologies to nine ChemCam targets observed early in the mission, near Yellowknife Bay, including the Bathurst Inlet outcrop, and to at least one target (Pyramid Hills, Sol 692) and possibly a cap rock unit just north of Hidden Valley, locations that are several kilometers apart in distance and tens of meters in elevation. These findings may suggest the earlier existence of draping strata, like the Stimson formation, that would have overlain the current surface from Bimbe to Yellowknife Bay. Compositionally these extinct strata could be related to the Siccar Point group to which the Stimson formation belongs.

58 GEOSCIENCES↗

Ro-vibrational Spectroscopy of 2,5-Norbornadiene between 400 and 850 cm-1

Rotationally-resolved infrared absorption spectra of the two lowest-energy fundamental bands for each of the three infrared active symmetry species of 2,5-norbornadiene (C2v point group symmetry; asymmetry parameter ? = -0.2203), ?11 (a1), ?12(a1), ?28(b1), ?29(b1), ?38(b2), and ?39(b2), have been measured, assigned and fit to a semi-rigid rotor Hamiltonian to produce a set of spectroscopic constants for each band. The fit band centers are ?11 (a1), c-type transitions, 728.852357(3) cm-1; ?12 (a1), c-type transitions, 417.31604(1) cm-1; ?28 (b1), a-type transitions, 656.719741(3) cm-1; ?29 (b1), a-type transitions, 500.31425(1) cm-1; ?38 (b2), b-type transitions, 800.82243(2) cm-1; and ?39 (b2), b-type transitions, 539.23110(6) cm-1. Using ground state combination differences from the ?11 and ?28 bands and previously published microwave data, an improved set of ground state spectroscopic constants were fit for the parent isotopologue of the molecule. This research was conducted at the Pacific Northwest National Laboratory (PNNL), which is operated by Battelle Memorial Institute for the Department of Energy (DOE) under Contract No. DE-AC05-76RL01830.

Sams, R L.↗

Tunable Second Harmonic Generation in Twisted Bilayer Graphene

Twisted stacking of van der Waals (vdW) materials introduces a new way in bandstructure engineering and has given rise to numerous extraordinary physical phenomena. Despite the absence of second harmonic generation (SHG) in non-gated monolayer graphene, artificially twisted bilayer graphene (tBLG) possesses more possible point-group symmetries including those with broken inversion-symmetry. Here, we report twist-angle-dependent SHG from tBLG, which is the first demonstration of an elemental material with intrinsically tunable nonlinearity. We show that depending on the twist angle, the susceptibility of the dominant chiral tensor component of tBLGs can vary from 0 to 28×10 4 pm 2 /V, which is at the same order of magnitude as on-resonance susceptibility of monolayer MoS 2 . These results shed light on the underlying symmetry of tBLG systems and electronic band-structure near van Hove singularities (vHs). More importantly, they introduce a new degree of freedom, the twisting, in creating efficient second-order nonlinear material form centrosymmetric constituents

36 MATERIALS SCIENCE↗

Crystalline phase transitions and water-soluble complexes of copper(Ⅰ) 2-hydroxyethanethiolate

We report the coordination polymer copper(I) 2-hydroxyethanethiolate, (CuSCH 2 CH 2 OH) n , though insoluble in all common solvents, dissolved readily in basic aqueous solutions of the thiolate anion (HOCH 2 CH 2 S – ) of 2-mercaptoethanol to form a single species: the tetranuclear cluster [Cu 4 (μ-SCH 2 CH 2 OH) 6 ] 2– . From this solution were grown X-ray quality single crystals of copper(I) 2-hydroxyethanethiolate. This compound underwent a hitherto unknown crystal phase transition at ca. 6 °C, from point group P2 1 2 1 2 1 to Pna2 1 , with noticeable changes in the geometry of the Cu-S layer and in the orientation of the alkylthiolate side chains. When the bulky base tetrabutylammonium hydroxide was employed in the aqueous thiolate solution used to dissolve (CuSCH 2 CH 2 OH) n , the water-soluble polynuclear copper(I) complex bis(tetrabutylammonium) hexakis(μ-2-hydroxyethanethiolato) tetracuprate(I), [(C 4 H 9 ) 4 N] 2 [Cu 4 (μ-SCH 2 CH 2 OH) 6 ], could be isolated as X-ray quality crystals. Structural characterization of this complex revealed a tetrahedral arrangement of copper(I) centers with thiolates bridging the edges of the tetrahedra. On standing, this complex degraded to a larger polynuclear Cu(I) sulfide cluster.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

f-Element complexes with benzyl and cyclohexyl substituted trihydroborates

Actinide complexes containing the simplest borohydrides (BH 4 ) 1- and (MeBH 3 ) 1- can exhibit remarkably highly volatility, which creates unique hazards and handling challenges, especially when making measurements on solid samples under vacuum. Here we describe efforts to prepare new actinide borohydride complexes with attenuated volatility by adding bulkier benzyl (Bn) and cyclohexyl (Cy) substituents to boron. Reactions of ThCl 4 , UI 3 (thf) 4 , and NdI 3 with the mixed alkali metal salt Li/K(BnBH 3 )(thf) n yielded Th(BnBH 3 ) 4 (thf) 2 , U(BnBH 3 ) 4 (thf) 2 , and K[Nd(BnBH 3 ) 4 ], respectively. Notable amongst these, the reaction with UI 3 (thf) 4 proceeds via oxidation of U(III) to U(IV) despite the presence of reducing borohydride ligands. Similarly, reactions of the same metal halides with four equivalents of Li(CyBH 3 )(Et 2 O) n yielded Th(CyBH 3 ) 4 , U(CyBH 3 ) 4 (thf) 2 , and [Li(Et 2 O) 3 ][Nd(CyBH 3 ) 4 ]. Single crystal X-ray diffraction studies of the M(BnBH 3 ) 4 (thf) 2 complexes with M = Th and U confirmed their formulations. Furthermore, the complexes have approximate D 2d point group symmetry and adopt bicapped hexagonal antiprismatic coordination geometries with axial thf ligands and κ 3 -BnBH 3 ligands bound in the equatorial plane. K[Nd(BnBH 3 ) 4 ] and [Li(Et 2 O) 3 ][Nd(CyBH 3 ) 4 ], which were prepared for comparison to U(III) complexes that were unsuccessfully targeted, were also structurally characterized to reveal complex anions with tetrahedral arrangements of trihydroborate ligands bound to Nd(III). Crystals obtained for Th(CyBH 3 ) 4 and U(CyBH 3 ) 4 (thf) 2 were not suitable for XRD studies, but 1 H and 11 B NMR spectra were consistent with their formulations. Collectively, these complexes represent rare examples of structurally characterized f-element trihydroborate complexes with carbon substituents other than methyl.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Band inversion-driven warping and high valley degeneracy

Band inversion is a physical phenomenon that can warp the band structure in topological insulators, generating multiple electronic valleys for conducting carriers. However, the conditions under which band inversion induces warping are not well understood. Here, we derive two general rules that must be satisfied for band warping to occur in centrosymmetric and non-magnetic topological insulators: (1) bands must be sufficiently inverted, and (2) secondary bands must have opposite parity and be close in energy to the band edges. We chart the valley degeneracies that can emerge from band inversion in each of the 11 centrosymmetric point groups, revealing that an increase in the valley degeneracy between 2- and 48-fold is possible from band inversion. The generalized rules offer a unique band engineering approach by capitalizing on the non-trivial electronic structures of topological insulators.

36 MATERIALS SCIENCE↗

Decorated Honeycomb Lattice and Successive Magnetic Transitions of the Delafossite Derivative K 4 Ni 5 Te 3 O 16

Here, we report the synthesis and characterization of the delafossite derivative K 4 Ni 5 Te 3 O 16 , which hosts a decorated honeycomb Ni 2+ lattice. Single-crystal X-ray diffraction, electron microscopy, and neutron diffraction establish a noncentrosymmetric Pmm2 crystal structure that combines regular honeycomb units with elongated motifs formed by Ni 2+ trimers along extended edges. Magnetic susceptibility reveals strong antiferromagnetic interactions, while heat capacity measurements identify two successive magnetic transitions at 30 and 12 K. Neutron diffraction shows that these transitions correspond to a progression from partial to full long-range magnetic order on distinct Ni sites, reflecting competition among the various exchange interactions. The resulting magnetic point group, mm2.1′, inherits the lattice polarity and permits high-order magnetoelectric coupling. Consistent with this symmetry, a quadratic magnetic-field-induced polarization is experimentally observed below the magnetic ordering temperature, likely arising from exchange-driven magnetostriction coupled to the polar lattice. These results establish K 4 Ni 5 Te 3 O 16 as an interesting platform for engineering B-site ordering in delafossite derivatives to realize complex quantum magnetism and functional responses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Long-Range Fit: A Software Package for the Representation and Study of Long-Range Molecular Interactions

Describing intermolecular forces is fundamental to modeling and predicting the behavior of molecular systems. In particular, long-range molecular interactions─with electrostatic, induction, and dispersion as the main components─play a critical role, especially for low-temperature and low-density regimes. Long-range interactions are often described through perturbation theory, representing the electronic charge distribution via a multipolar series of the moments and polarizability tensors corresponding to each molecule. However, while the theory is well established, obtaining the resulting analytical expressions (and their practical implementation) constitutes a highly complex and system-dependent task. To address this challenge, we developed long-range-fit (LRF), an interactive and user-friendly software package designed to automate the generation and fitting of long-range interaction terms for arbitrary molecules in nondegenerate (ground or excited) electronic states. We have derived and implemented all terms up to 15th order, without approximations, via a spherical tensor representation, with symmetry adaptation to all molecular point-group symmetries. The resulting potential energy surface is compatible with most representations of the close interaction region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Competitive Adsorption of Lubricant Base Oil and Ionic Liquid Additives at Air/Liquid and Solid/Liquid Interfaces

Oil-soluble ionic liquids (ILs) have been proved as effective additives in lubricant oils through tribological experiments and post-test analytical analyses. Here, surface structures of lubricant base oil, oil-soluble ILs, and their mixtures at the air/liquid and solid/liquid interfaces have been studied using sum frequency generation (SFG) vibrational spectroscopy. At the air/base oil and air/IL interfaces, the alkyl chains of the studied compounds were shown to be conformationally disordered and their terminal methyl groups point outward at the liquid surface. The base oil dominates the air/(base oil + IL) interface due to its higher surface excess propensity and larger bulk concentration. At the solid (silica) surface, ILs adopt a structure with their charged headgroups in contact with the silica surface, while their alkyl chains are more conformationally ordered or packed compared to the air/IL interface. At the interface between silica and (base oil + IL) mixtures, ILs also preferentially adsorb to the silica surface with their layer structures somewhat different from those of ILs alone. These results showed that ILs can adsorb onto the solid surface even before tribological contacts are made. The insights obtained from this SFG study provide a better understanding of the role of ionic liquids in lubrication.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ultrafast terahertz emission from emerging symmetry-broken materials

Abstract Nonlinear optical spectroscopies are powerful tools for investigating both static material properties and light-induced dynamics. Terahertz (THz) emission spectroscopy has emerged in the past several decades as a versatile method for directly tracking the ultrafast evolution of physical properties, quasiparticle distributions, and order parameters within bulk materials and nanoscale interfaces. Ultrafast optically-induced THz radiation is often analyzed mechanistically in terms of relative contributions from nonlinear polarization, magnetization, and various transient free charge currents. While this offers material-specific insights, more fundamental symmetry considerations enable the generalization of measured nonlinear tensors to much broader classes of systems. We thus frame the present discussion in terms of underlying broken symmetries, which enable THz emission by defining a system directionality in space and/or time, as well as more detailed point group symmetries that determine the nonlinear response tensors. Within this framework, we survey a selection of recent studies that utilize THz emission spectroscopy to uncover basic properties and complex behaviors of emerging materials, including strongly correlated, magnetic, multiferroic, and topological systems. We then turn to low-dimensional systems to explore the role of designer nanoscale structuring and corresponding symmetries that enable or enhance THz emission. This serves as a promising route for probing nanoscale physics and ultrafast light-matter interactions, as well as facilitating advances in integrated THz systems. Furthermore, the interplay between intrinsic and extrinsic material symmetries, in addition to hybrid structuring, may stimulate the discovery of exotic properties and phenomena beyond existing material paradigms.

36 MATERIALS SCIENCE↗

Design of multi-scale protein complexes by hierarchical building block fusion

A systematic and robust approach to generating complex protein nanomaterials would have broad utility. We develop a hierarchical approach to designing multi-component protein assemblies from two classes of modular building blocks: designed helical repeat proteins (DHRs) and helical bundle oligomers (HBs). We first rigidly fuse DHRs to HBs to generate a large library of oligomeric building blocks. We then generate assemblies with cyclic, dihedral, and point group symmetries from these building blocks using architecture guided rigid helical fusion with new software named WORMS. X-ray crystallography and cryo-electron microscopy characterization show that the hierarchical design approach can accurately generate a wide range of assemblies, including a 43 nm diameter icosahedral nanocage. The computational methods and building block sets described here provide a very general route to de novo designed protein nanomaterials.

59 BASIC BIOLOGICAL SCIENCES↗