Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “lattice structure”

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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Revealing latent pole and zone line information in atom probe detector maps using crystallographically correlated metrics

Poles and zone lines observed within atom probe field evaporation images are useful for a range of atom probe crystallography studies, including calibration of the reconstruction and crystallographic characterisation of microstructural features such as grain boundaries. However, this information is not always readily apparent. Techniques for plotting crystallographically correlated metrics contained within atom probe data to enhance pole and zone line contrast across the detector space are developed. This includes consideration of the electric field, molecular ions, lattice structure retained within the reconstruction, specific elemental species, the number of pulses between detection events, and the lateral distance between sequential detection events. These approaches are then applied to experimental atom probe tomography datasets on technically pure Al, nanocrystalline Al, highly doped Si, and additively manufactured Inconel 738, Haynes 282, and Ti–6Al–4V. The results facilitate the extension of atom probe crystallography studies to a broader range of crystalline datasets where crystallographic information is not readily apparent from existing methods, as well as a deeper understanding of field evaporation behaviour during an atom probe experiment.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Guest-Host Interactions in Clathrate Hydrates: Benchmark MP2 and CCSD(T)/CBS Binding Energies of CH4, CO2 and H2S in (H2O)20 Cages

We present benchmark binding energies of naturally occurring gas molecules CH4, CO2, and H2S in the small cage, namely the pentagonal dodecahedron (512) (H2O)20, which is one of the constituent cages of the 3 major lattices (structures I, II and H) of clathrate hydrates. These weak interactions require higher levels of electron correlation and converge slowly with increasing basis set to the Complete Basis Set (CBS) limit, necessitating the use of large basis sets up to the augcc- pV5Z and subsequent correction for Basis Set Superposition Error (BSSE). For the host hollow (H2O)20 cages we have identified a most stable isomer with binding energy of -200.8 ± 2.1 kcal/mol at the CCSD(T)/CBS limit (-199.2 ± 0.5 kcal/mol at the MP2/CBS limit). Additionally, we report converged second order Moller-Plesset (MP2) CBS binding energies for the encapsulation of guests in the (H2O)20 cage of -4.3 ± 0.1 for CH4@(H2O)20, -6.6 ± 0.1 for CO2@(H2O)20 and -8.5 ± 0.1 kcal/mol for H2S@(H2O)20, respectively. For CH4@(H2O)20, exhibiting the weakest encapsulation affinity among the three, we report CCSD(T)/aug-cc-pVTZ binding energies and, based on them, a CCSD(T)/CBS estimate of -4.75 ± 0.1 kcal/mol. To the best of our knowledge, the CCSD(T)/aug-cc-pVTZ calculation for CH4@(H2O)20 is the largest one reported to date (168 valence electrons, 1978 basis functions and the correlation of 84 doubly occupied and 1873 virtual orbitals) and required a scalable implementation of the (T) module on 6144 nodes (350208 cores) of the “Cori” supercomputer at the National Energy Research Supercomputing Center (NERSC) for a total execution time of 195 minutes (for the (T) part). These efficient scalable implementations of highly correlated methods offer the capability to obtain long-lasting benchmarks of intermolecular interactions in complex systems. They also provide a path towards parametrizing classical potentials needed to study the dynamical and transport properties in these complex systems as well as assess the accuracy of lower scaling electronic structure methods such as Density Functional Theory (DFT) and MP2 including its spin-biased variants.

Heindel, Joseph↗
DOE OSTI2025

Multiphoton and Harmonic Imaging of Microarchitected Materials

Microadditive manufacturing has revolutionized the production of complex, nano- to microscale components across various fields. This work investigates two-photon (2P) and three-photon (3P) fluorescence imaging, as well as third-harmonic generation (THG) microscopy, to examine periodic microarchitected lattice structures fabricated using multiphoton lithography (MPL). By immersing the structures in refractive index matching fluids, we demonstrate high-fidelity 3D reconstructions of both fluorescent structures using 2P and 3P microscopy as well as low-fluorescence structures using THG microscopy. These results show that multiphoton fluorescence (MPF) imaging offers reduced signal decay with respect to depth compared to single-photon techniques in the examined structures. We further demonstrate the ability to nondestructively identify intentional internal modifications of the structure that are not immediately visible with scanning electron microscope (SEM) images and compression-induced fractures, highlighting the potential of these techniques for quality control and defect detection in microadditively manufactured components.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Reaction Mechanism of Electrodeposited ε-MnO 2 : A Proton-Centered Pathway in Aqueous Zn-Ion Systems

Aqueous Zn/MnO 2 batteries have garnered significant interests owing to their abundance, high theoretical specific capacity, safety, and low cost. However, large-scale application of these systems is limited by the incomplete understanding of the MnO 2 reaction chemistry. The different crystal lattice structures among MnO 2 polymorphs contribute to the variations in reported reaction mechanisms. Among them, ε-MnO 2 polymorph, the dominant phase in electrolytic manganese dioxide (EMD), is notably observed during the charge cycles of aqueous Zn/MnO 2 batteries. Here, in this work, we investigate the electrochemical behavior of an ε-MnO 2 cathode synthesized via electrodeposition from a ZnSO 4 and MnSO 4 electrolyte, onto a 3-dimensional carbon cloth substrate. Proton intercalation emerges as the dominant charge storage mechanism, critically enabling the reversibility of ε-MnO 2 during cycling, as revealed by operando synchrotron X-ray diffraction and X-ray absorption spectroscopy. Additionally, a proton-coupled dissolution/redeposition pathway operates alongside minor Zn 2+ intercalation, as quantified by Rietveld refinement. Morphological and chemical heterogeneities are studied by transmission X-ray microscopy further validates this reaction mechanism. These mechanistic insights provide the foundation for rationally designing Zn/MnO 2 batteries with optimized proton dynamics and charge transfer, advancing these systems as a viable solution for safe, cost-effective grid-scale energy storage.

36 MATERIALS SCIENCE↗
DOE OSTI2021

String Phase in an Artificial Spin Ice

Abstract One-dimensional strings of local excitations are a fascinating feature of the physical behavior of strongly correlated topological quantum matter. Here we study strings of local excitations in a classical system of interacting nanomagnets, the Santa Fe Ice geometry of artificial spin ice. We measured the moment configuration of the nanomagnets, both after annealing near the ferromagnetic Curie point and in a thermally dynamic state. While the Santa Fe Ice lattice structure is complex, we demonstrate that its disordered magnetic state is naturally described within a framework of emergent strings. We show experimentally that the string length follows a simple Boltzmann distribution with an energy scale that is associated with the system’s magnetic interactions and is consistent with theoretical predictions. The results demonstrate that string descriptions and associated topological characteristics are not unique to quantum models but can also provide a simplifying description of complex classical systems with non-trivial frustration.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Efficient up-conversion in CsPbBr 3 nanocrystals via phonon-driven exciton-polaron formation

Lead halide perovskite nanocrystals demonstrate efficient up-conversion, although the precise mechanism remains a subject of active research. This study utilizes steady-state and time-resolved spectroscopy methods to unravel the mechanism driving the up-conversion process in CsPbBr 3 nanocrystals. Employing above- and below-gap photoluminescence measurements, we extract a distinct phonon mode with an energy of ~7 meV and identify the Pb-Br-Pb bending mode as the phonon involved in the up-conversion process. This result was corroborated by Raman spectroscopy. We confirm an up-conversion efficiency reaching up to 75%. Transient absorption measurements under conditions of sub-gap excitation also unexpectedly reveal coherent phonons for the subset of nanocrystals undergoing up-conversion. This coherence implies that the up-conversion and subsequent relaxation is accompanied by a synchronized and phased lattice motion. This study reveals that efficient up-conversion in CsPbBr 3 nanocrystals is powered by a unique interplay between the soft lattice structure, phonons, and excited states dynamics.

Anti-Stokes Photoluminescence↗
DOE OSTI2026

Unconventional polaronic ground state in superconducting LiTi 2 O 4

Geometrically frustrated lattices can display a range of correlated phenomena, ranging from spin frustration and charge order to dispersionless flat bands due to quantum interference. One particularly compelling family of such materials is the half-valence spinel LiB 2 O 4 materials. On the B-site frustrated pyrochlore sublattice, the interplay of correlated metallic behavior and charge frustration leads to a superconducting state in LiTi 2 O 4 and heavy fermion behavior in LiV 2 O 4 . To date, however, LiTi 2 O 4 has primarily been understood as a conventional BCS superconductor despite a lattice structure that could host more exotic ground states. Here, we present a multimodal investigation of LiTi 2 O 4 , combining ARPES, RIXS, proximate magnetic probes, and ab-initio many-body theoretical calculations. Our data reveals a novel mobile polaronic ground state with spectroscopic signatures that underlie co-dominant electron-phonon coupling and electron-electron correlations also found in the lightly doped cuprates. The cooperation between the two interaction scales distinguishes LiTi 2 O 4 from other superconducting titanates, suggesting an unconventional origin to superconductivity in LiTi 2 O 4 . Our work deepens our understanding of the rare interplay of electron-electron correlations and electron-phonon coupling in unconventional superconducting systems. In particular, our work identifies the geometrically frustrated, mixed-valence spinel family as an under-explored platform for discovering unconventional, correlated ground states.

36 MATERIALS SCIENCE↗
DOE OSTI2025

TiSe 2 is a band insulator created by lattice fluctuations, not an excitonic insulator

TiSe 2 is a narrow-gap insulator with a rich array of unique properties. In addition to being a superconductor under certain modifications, it is commonly thought to be a rare realisation of an excitonic insulator. Below 200 K, TiSe 2 undergoes a transition from a high-symmetry ($P\bar{3}m1$) phase to a low-symmetry ($P\bar{3}c1$) charge density wave (CDW). Here we establish that it is indeed an insulator in both $P\bar{3}m1$ and $P\bar{3}c1$ phases. However, the insulating state is driven not by excitonic effects but by symmetry-breaking. In the CDW phase it is static. At high temperature, thermally driven instantaneous deviations from $P\bar{3}m1$ break the symmetry on the characteristic time scale of a phonon. Even though the time-averaged lattice structure assumes $P\bar{3}m1$ symmetry, the time-averaged energy band structure is closer to the CDW phase - a rare instance of a metal-insulator transition induced by dynamical symmetry breaking. We establish these conclusions from quasiparticle self-consistent GW (QSGW) and many-body calculations (QS$G\widehat{W}$), in combination with molecular dynamics simulations to capture the effects of thermal disorder. The many-body theory includes explicitly ladder diagrams in the polarizability, which incorporates excitonic effects in an ab initio manner. We find that the excitonic modification to the potential is weak, ruling out the possibility that TiSe 2 is an excitonic insulator.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mapping charge excitations in generalized Wigner crystals

Transition metal dichalcogenide-based moiré superlattices exhibit strong electron-electron correlations, thus giving rise to strongly correlated quantum phenomena such as generalized Wigner crystal states. Evidence of Wigner crystals in transition metal dichalcogenide moire superlattices has been widely reported from various optical spectroscopy and electrical conductivity measurements, while their microscopic nature has been limited to the basic lattice structure. Theoretical studies predict that unusual quasiparticle excitations across the correlated gap between upper and lower Hubbard bands can arise due to long-range Coulomb interactions in generalized Wigner crystal states. However, the microscopic proof of such quasiparticle excitations is challenging because of the low excitation energy of the Wigner crystal. Here, in this study, we describe a scanning single-electron charging spectroscopy technique with nanometre spatial resolution and single-electron charge resolution that enables us to directly image electron and hole wavefunctions and to determine the thermodynamic gap of generalized Wigner crystal states in twisted WS 2 moiré heterostructures. High-resolution scanning single-electron charging spectroscopy combines scanning tunnelling microscopy with a monolayer graphene sensing layer, thus enabling the generation of individual electron and hole quasiparticles in generalized Wigner crystals. We show that electron and hole quasiparticles have complementary wavefunction distributions and that thermodynamic gaps of ~50 meV exist for the 1/3 and 2/3 generalized Wigner crystal states in twisted WS 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2020

Direct observation of two-dimensional magnons in atomically thin CrI 3

Magnons are collective spin excitations in crystals with long-range magnetic order. The emergent van der Waals magnets provide a highly tunable platform to explore magnetic excitations in the two-dimensional limit with intriguing properties, manifesting from their honeycomb lattice structure and switchable magnetic configurations. Here, we report the direct observation of two-dimensional magnons through magneto-Raman spectroscopy with optical selection rules determined by the interplay between crystal symmetry, layer number and magnetic states in atomically thin CrI 3 . In monolayers, we observe an acoustic magnon mode at ~0.3 meV. It has strict cross-circularly polarized selection rules locked to the magnetization direction that originates from the conservation of angular momentum of photons and magnons dictated by three-fold rotational symmetry. Additionally, we reveal optical magnon modes at ~17 meV. This mode is Raman silent in monolayers, but optically active in bilayers and bulk due to a relaxation of the parity criterion resulting from the layer index. In the layered antiferromagnetic states, we directly resolve two degenerate optical magnon modes with opposite angular momentum and conjugate optical selection rules. From these measurements, we quantitatively extract the spin-wave gap, magnetic anisotropy and intralayer and interlayer exchange constants, and establish two-dimensional magnets as a new platform for exploring magnon physics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Microscopic signatures of topology in twisted MoTe 2

In moiré materials with flat electronic bands and suitable quantum geometry, strong correlations can give rise to various topological states of matter. The non-trivial band topology of twisted MoTe 2 , which is responsible for its fractional quantum anomalous Hall states, is predicted to arise from a skyrmion lattice texture in the layer pseudospin of the electronic wavefunctions. Tracing the layer polarization of wavefunctions within the moiré unit cell can, thus, offer insights into the band topology. Here we measure the out-of-plane component of the layer-pseudospin skyrmion textures of twisted MoTe 2 using scanning tunnelling microscopy and spectroscopy. We do this by simultaneously visualizing the moiré lattice structure and the spatial localization of its electronic states. We find that the wavefunctions associated with the topological flat bands exhibit a spatially dependent layer polarization within the moiré unit cell, in agreement with our theoretical modelling. Furthermore, our work enables future local probe studies of the intertwined correlated and topological states arising in gate-tunable devices.

Electronic properties and materials↗
DOE OSTI2022

Electrostatic gating and intercalation in 2D materials

The doping or the alteration of crystals with guest species to obtain desired properties has long been a research frontier in materials science. However, the closely packed lattice structure in many crystals has limited the applicability of this strategy. The advent of 2D layered materials has led to revitalized interest in utilizing this approach through two important strategies, gating and intercalation, offering reversible modulation of the properties of the host material without breaking chemical bonds. In addition, these dynamically tunable techniques have enabled the synthesis of new hybrid materials. Here, we review how interactions between guest species and host 2D materials can tune the physics and chemistry of materials and discuss their remarkable potential for creating artificial materials and architectures beyond the reach of conventional methods.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Photoinduced twist and untwist of moiré superlattices

This paper directly observes femtosecond photoinduced twist–untwist motion of WSe₂/MoSe₂ moiré superlattices using ultrafast electron diffraction, showing that optical excitation can dynamically reconfigure moiré lattice structure and interlayer coupling. It supports the proposal by establishing the team’s ability to probe ultrafast interfacial and moiré dynamics, which is relevant to using moiré TMDs as reconfigurable platforms for controlling spin, charge, and molecular interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Graphene nanoribbons for quantum electronics

Graphene nanoribbons (GNRs) are a family of one-dimensional (1D) materials with a graphitic lattice structure. GNRs possess high mobility and current-carrying capability, sizeable bandgap and versatile electronic properties, which make them promising candidates for quantum electronic applications. In the past 5 years, progress has been made towards atomically precise bottom-up synthesis of GNRs and heterojunctions that provide an ideal platform for functional molecular devices, as well as successful production of semiconducting GNR arrays on insulating substrates potentially useful for large-scale digital circuits. With further development, GNRs can be envisioned as a competitive candidate material in future quantum information sciences. In this Perspective, we discuss recent progress in GNR research and identify key challenges and new directions likely to develop in the near future.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Dimensional interpolation for metallic hydrogen

In this work, we employ a simple and mostly accurate dimensional interpolation formula using dimensional limits D = 1 and D = ∞ to obtain D = 3 ground-state energy of metallic hydrogen. We also present results describing the phase transitions for different symmetries of three-dimensional structure lattices. The interpolation formula not only predicts fairly accurate energies but also predicts a correct functional form of the energy as a function of the lattice parameters. That allows us to calculate different physical quantities such as the bulk modulus, Debye temperature, and critical transition temperature, from the gradient and the curvature of the energy curve as a function of the lattice parameters. These theoretical calculations suggest that metallic hydrogen is a likely candidate for high temperature superconductivity. The dimensional interpolation formula is robust and might be useful to obtain the energies of complex many-body systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Pressure and temperature dependences of the canting angle and increase in the magnetic ordering temperature, T c ( P ), for the weak ferromagnet Li + [TCNE]˙ – (TCNE = tetracyanoethylene)

The hydrostatic pressure dependence of the magnetic ordering temperature, T c (P), for the interpenetrating, diamondoid lattice-structured, weak ferromagnet (= canted antiferromagnet) Li + [TCNE]˙ – (TCNE = tetracyanoethylene) reversibly increases from 20.9 to 23.4 K at 9.73 kbar, an increase of 12% with a rate of increase, dT c /dP, of 0.27 K kbar –1 . The 5 T magnetization increased by 672% from 186 emu Oe mol –1 at ambient pressure to an average of 1440 emuOe mol –1 upon application of pressure. The remanent magnetization initially increases 30% from 10.8 to 14.0 emuOe mol –1 from ambient to 0.06 kbar, and increases further by 6% to a maximum of 14.8 emuOe mol –1 at 0.56 kbar before declining by 22% to 11.5 emuOe mol –1 at 9.73 kbar. The pressure-dependent coercive field, H cr (P), initially decreases by 42% from 31.1 Oe at ambient pressure to 18 Oe at 0.06 kbar, then increases to 52 Oe at 9.73 kbar. The canting angle, α, increases by 28% from 0.52° to 0.66° at 0.06 kbar, then decreases by 23% to 0.51° at 9.73 kbar, as well as increases by 2% from 0.536° to 0.548° from 1.8 to 2.5 K, before decreasing by 79% to 0.117° at 19 K. The interlattice interactions are attributed to be the primary exchange mechanism. Furthermore, α(T) and α(P) have similar dependencies that are attributed to a competition between an increase and a decrease in the intra- and interlayer C … N interlattice separations as the temperature and pressure increases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Tunneling electroresistance effects in epitaxial complex oxides on silicon

Complex oxide-based ferroelectric tunnel junctions (FTJs) show excellent nonvolatile memory characteristics promising for emerging technology. However, integration of these epitaxially grown FTJs electrically with a silicon substrate remains challenging due to their incompatible lattice structures and poor electronic interfaces resulting from the direct synthesis techniques. Here, we present an epitaxial SrRuO 3 /PbZr 0.2 Ti 0.8 O 3 /SrRuO 3 FTJ integrated electrically with a doped silicon substrate after a layer transfer process. The tunnel currents of the FTJ on silicon show a large tunneling electroresistance (~1×10 5 %) effect, which is explained by a numerical FTJ model incorporating pinned dipoles at the interfaces. This proof of concept of the integration of functional oxide heterostructures with silicon opens a pathway to beyond-CMOS computing devices using unconventional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Anion diffusion in two-dimensional halide perovskites

Commercialization of halide perovskites in the semiconductor industry is hindered by their short-term stability. The instability of perovskites is closely interlinked with ionic diffusion. Historically, attempts to study diffusion in 2D perovskites mostly utilized electrical characterizations, but these characterizations pose a challenge in deconvoluting the impact of device architecture, interlayers, and ionic species. In this Perspective, we focus our attention on simple optical characterizations employed in the literature to investigate halide diffusion in 2D perovskites using lateral and vertical heterostructure platforms. We review the various synthesis techniques used for fabrication of halide perovskite heterostructures and discuss the qualitative and quantitative diffusion studies performed using these platforms. We discuss the numerical methods used to validate and supplement the experimental halide diffusion kinetics. Finally, we highlight the need to conduct further research on the impact of device operating conditions, lattice structure, and vacancy concentration on halide diffusion. Through this Perspective, we aim to emphasize the need of developing a comprehensive understanding of halide diffusion in perovskites for their successful deployment in optoelectronics.

36 MATERIALS SCIENCE↗