SEARCH · Engineering Papers

Results for “SECOND”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Uncharacteristic second order martensitic transformation in metals via epitaxial stress fields

While most phase transformations, e.g., ferroelectric or ferromagnetic, can be first or second order depending on external applied fields, martensitic transformations in metallic alloys are nearly universally first order. We demonstrate that epitaxial stress originating from the incorporation of a tailored second phase can modify the free energy landscape that governs the phase transition and change its order from first to second. High-fidelity molecular dynamics simulations show a remarkable change in the character of the martensitic transformation in Ni–Al alloys near the critical point. We observe the continuous evolution of the transformation order parameter and scaling with power-law exponents comparable to those in other ferroic transitions exhibiting critical behavior. Our theoretical work provides a foundation for recent experimental and computational results on martensites near critical points.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Multi-extreme conditions at the Second Target Station

Three concepts for the application of multi-extreme conditions under in situ neutron scattering are described here. The first concept is a neutron diamond anvil cell made from a non-magnetic alloy. It is shrunk in size to fit existing magnets and future magnet designs and is designed for best pressure stability upon cooling. This will allow for maximum pressures above 10 GPa to be applied simultaneously with (steady-state) high magnetic field and (ultra-)low temperature. Additionally, an implementation of miniature coils for neutron diamond cells is presented for pulsed-field applications. The second concept presents a set-up for laser-heating a neutron diamond cell using a defocused CO 2 laser. Cell, anvil, and gasket stability will be achieved through stroboscopic measurements and maximum temperatures of 1500 K are anticipated at pressures to the megabar. The third concept presents a hybrid levitator to enable measurements of solids and liquids at temperatures in excess of 4000 K. This will be accomplished by a combination of bulk induction and surface laser heating and hyperbaric conditions to reduce evaporation rates. The potential for deployment of these multi-extreme environments within this first instrument suite of the Second Target Station is described with a special focus on VERDI, PIONEER, CENTAUR, and CHESS. Furthermore, considerations for deployment on future instruments, such as the one proposed as TITAN, are discussed. Overall, the development of these multi-extremes at the Second Target Station, but also beyond, will be highly advantageous for future experimentation and will give access to parameter space previously not possible for neutron scattering.

47 OTHER INSTRUMENTATION↗

DOE OSTI2023

Repartitioned Brillouin-Wigner perturbation theory with a size-consistent second-order correlation energy

Second-order Møller-Plesset perturbation theory (MP2) often breaks down catastrophically in small-gap systems, leaving much to be desired in its performance for myriad chemical applications such as noncovalent interactions, thermochemistry, and dative bonding in transition metal complexes. This divergence problem has reignited interest in Brillouin-Wigner perturbation theory (BWPT), which is regular at all orders but lacks size consistency and extensivity, severely limiting its application to chemistry. In this work, we propose an alternative partitioning of the Hamiltonian that leads to a regular BWPT perturbation series that, through the second order, is size-extensive, size-consistent (provided its Hartree–Fock reference is also), and orbital invariant. Here, our second-order size-consistent Brillouin-Wigner (BW-s2) approach can describe the exact dissociation limit of H 2 in a minimal basis set, regardless of the spin polarization of the reference orbitals. More broadly, we find that BW-s2 offers improvements relative to MP2 for covalent bond breaking, noncovalent interaction energies, and metal/organic reaction energies, although rivaling coupled-cluster with single and double substitutions for thermochemical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Optimizing the regularization in size-consistent second-order Brillouin-Wigner perturbation theory

Despite its simplicity and relatively low computational cost, second-order Møller-Plesset perturbation theory (MP2) is well-known to overbind noncovalent interactions between polarizable monomers and some organometallic bonds. In such situations, the pairwise-additive correlation energy expression in MP2 is inadequate. Although energy-gap dependent amplitude regularization can substantially improve the accuracy of conventional MP2 in these regimes, the same regularization parameter worsens the accuracy for small molecule thermochemistry and density-dependent properties. Recently, we proposed a repartitioning of Brillouin-Wigner perturbation theory that is size-consistent to second order (BW-s2), and a free parameter ($α$) was set to recover the exact dissociation limit of H 2 in a minimal basis set. Alternatively $α$ can be viewed as a regularization parameter, where each value of $α$ represents a valid variant of BW-s2, which we denote as BW-s2($α$). In this work, we semi-empirically optimize $α$ for noncovalent interactions, thermochemistry, alkane conformational energies, electronic response properties, and transition metal datasets, leading to improvements in accuracy relative to the ab initio parameterization of BW-s2 and MP2. We demonstrate that the optimal $α$ parameter ($α$ = 4) is more transferable across chemical problems than energy-gap-dependent regularization parameters. This is attributable to the fact that the BW-s2($α$) regularization strength depends on all of the information encoded in the t amplitudes rather than just orbital energy differences. While the computational scaling of BW-s2($α$) is iterative $\mathcal{O}$($N^5$), this effective and transferable approach to amplitude regularization is a promising route to incorporate higher-order correlation effects at second-order cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Csx3 is a cyclic oligonucleotide phosphodiesterase associated with type III CRISPR–Cas that degrades the second messenger cA 4

Cas10 is the signature gene for type III CRISPR–Cas surveillance complexes. Unlike type I and type II systems, type III systems do not require a protospacer adjacent motif and target nascent RNA associated with transcriptionally active DNA. Further, target RNA recognition activates the cyclase domain of Cas10, resulting in the synthesis of cyclic oligoadenylate second messengers. These second messengers are recognized by ancillary Cas proteins harboring CRISPR-associated Rossmann fold (CARF) domains and regulate the activities of these proteins in response to invading nucleic acid. Csx3 is a distant member of the CARF domain superfamily previously characterized as a Mn 2+ -dependent deadenylation exoribonuclease. However, its specific role in CRISPR–Cas defense remains to be determined. Here we show that Csx3 is strongly associated with type III systems and that Csx3 binds cyclic tetra-adenylate (cA 4 ) second messenger with high affinity. Further, Csx3 harbors cyclic oligonucleotide phosphodiesterase activity that quickly degrades this cA 4 signal. In addition, structural analysis identifies core elements that define the CARF domain fold, and the mechanistic basis for ring nuclease activity is discussed. Overall, the work suggests that Csx3 functions within CRISPR–Cas as a counterbalance to Cas10 to regulate the duration and amplitude of the cA 4 signal, providing an off ramp from the programmed cell death pathway in cells that successfully cure viral infection.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Second-generation dust in planetary systems: the case of HD 163296

Observations indicate that large, dust-laden protoplanetary discs are common. Some features, like gaps, rings, and spirals, suggest they may host young planets, which can excite the orbits of nearby leftover planetesimals. Energetic collisions among these bodies can lead to the production of second-generation dust. Grains produced by collisions may have a dynamical behaviour different from that of first-generation, primordial dust out of which planetesimals and planets formed. Here, we aim to study these differences for the HD 163296 system and determine whether dynamical signatures in the mixture of the two dust populations can help separate their contributions. We use three-dimensional (3D) hydrodynamic models to describe the gaseous disc with three, Saturn- to Jupiter-mass, embedded planets. Dust grains, of sizes $1\, \mu \mathrm{m}$–$1\, \mathrm{mm}$, are treated as Lagrangian particles with resolved thermodynamics and mass-loss. Initial disc and planet configurations are derived from observation-based work, which indicates low gas viscosity. The 3D approach also allows us to detect the formation of vortices induced by Rossby waves, where dust becomes concentrated and may contribute to planetesimal formation. We find that the main differences in the dynamical behaviour of first- and second-generation dust occur in the vertical distribution. The two populations have similar distributions around the disc mid-plane, although second-generation dust shows longer residence times close to the radial locations of the planets’ gas gaps. Sedimentation rates of $\mu$m-sized grains are comparable to or lower than the production rates by planetesimals’ collisions, making this population potentially observable. These outcomes can be extended to similar systems harbouring giant planets.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

First-principles electronic structure in second-moment calculation of mode frequencies: Failure of quasiharmonic approximation in silicon

Using first-principles electronic structure calculations (local density approximation), we present second-moment calculations of the temperature dependence of the vibrational normal mode frequencies in Si up to 1500 K . The method is based on simple ensemble averages of displacements and forces and is easy to implement. These efficient calculations incorporate all interactions nonperturbatively, implicitly including all high order force constants, in contrast to typical perturbative approaches. Also in this work, we propose and apply to our classical calculations an estimated quantum correction that could be used for classical approaches other than the moments method. We compare our results to available experiments, including recent inelastic neutron scattering data and conclude that the second-moment gives the frequency shift to within a factor of 2 in contrast to quasiharmonic approaches that fail by an order of magnitude to predict the anharmonic shift. Noting the relative simplicity and speed of the calculations, we conclude that the second-moment approximation reasonably accounts for anharmonicity in a system that has been very closely studied experimentally and may reliably be applied in an exploratory way to more complex systems. Finally, we suggest that further improvement on the results could be obtained by incorporating the fourth moment, which can be implemented with little additional cost.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Second dome of superconductivity in YBa 2 Cu 3 O 7 at high pressure

Evidence is growing that a second dome of high-T c superconductivity can be accessed in the cuprates by increasing the doping beyond the first dome. Here, in this study, we use ab initio methods without invoking any free parameters, such as the Hubbard U, to reveal that pressure could turn YBa 2 ⁢Cu 3 ⁢O 7 into an ideal candidate for second dome superconductivity, displaying the predicted signature of strongly hybridized d x 2 -y 2 and d z 2 orbitals. Notably, pressure is found to induce a phase transition replacing the antiferromagnetic phases with an orbitally degenerate d-d phase. Our study suggests that the origin of the second dome is correlated with the oxygen-hole fraction in the CuO 2 planes and the collapse of the pseudogap phase.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Second harmonic generation in topological insulators under quantizing magnetic fields

We theoretically investigate the second harmonic generation (SHG) of topological insulator surface states in a perpendicular magnetic field. Our theory is based on the microscopic expression of the second-order magneto-optical conductivity developed from the density matrix formalism, taking into account hexagonal warping effects on the surface states' band structure. Using numerically exact Landau-level energies and wave functions including hexagonal warping, we calculate the spectrum of SHG conductivities under normal incidence for different values of magnetic field and chemical potential. The imaginary parts of the SHG conductivities show prominent resonant peaks corresponding to one-photon and two-photon inter-Landau-level transitions. Treating the hexagonal warping term perturbatively, these transitions are clarified analytically within a perturbation theory from which approximate selection rules for the allowable optical transitions for SHG are determined. Furthermore, our results show extremely high SHG susceptibility that is easily tunable by magnetic field and doping level for topological surface states in the far-infrared regime, exceeding that of many conventional nonlinear materials. This work highlights the key role of hexagonal warping effects in generating second-order optical responses and provides insights into the nonlinear magneto-optical properties of the topological insulators.

Landau levels↗

DOE OSTI2025

Phonon second harmonic generation in NaBr studied by inelastic neutron scattering and computer simulation

The phenomenon of second harmonic generation (SHG) was found for phonons in anharmonic NaBr by inelastic neutron scattering. The temperature dependence of this phonon SHG was measured from 300 K to 650 K. At 300 K the second harmonic (SH) is seen as a high-energy branch around 33 meV, nearly independent of $\overrightarrow{Q}$. The temperature effective potential (TDEP) method and classical molecular dynamics (MD) simulation with machine learning interatomic potential were able to reproduce the SH, and showed that SHG occurs with the flat transverse optical (TO) phonon branch. A classical model of a nonlinear medium explains the intensity and lifetime of the SH, compared to those of the TO modes. Also successful was a quantum model based on the Heisenberg-Langevin equation for interacting phonons coupled to a thermal bath, which also predicts a spectral distribution of the SH. In conclusion, the measured temperature dependence of the intensity of the second harmonic showed that it follows the Planck distribution of a one-phonon quasiparticle, and not two TO phonons.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Thermal relaxation and the complete set of second-order transport coefficients for the unitary Fermi gas from kinetic theory

We compute the complete set of second-order transport coefficients of the unitary Fermi gas, a dilute gas of spin-1/2 particles interacting via an 𝑠 -wave interaction tuned to infinite scattering length. The calculation is based on kinetic theory and the Chapman-Enskog method at second order in the Knudsen expansion. We take into account the exact two-body collision integral. We extend previous results on second-order coefficients related to shear stress by including terms related to heat flow and gradients of the fugacity. We confirm that the thermal relaxation time is given by the simple estimate 𝜏 𝜅 = 𝜅⁢𝑚/(𝑐 𝑃 ⁢𝑇) even if the full collision kernel is taken into account. Furthermore, 𝜅 is the thermal conductivity, 𝑚 is the mass of the particles, 𝑐𝑃 is the specific heat at constant pressure, and 𝑇 is the temperature.

Kinetic theory↗

DOE OSTI2024

Adaptive Power Flow Approximations With Second-Order Sensitivity Insights

The power flow equations are fundamental to power system planning, analysis, and control. However, the inherent non-linearity and non-convexity of these equations present formidable obstacles in problem-solving processes. To mitigate these challenges, recent research has proposed adaptive power flow linearizations that aim to achieve accuracy over wide operating ranges. The accuracy of these approximations inherently depends on the curvature of the power flow equations within these ranges, which necessitates considering second-order sensitivities. In this paper, we leverage second-order sensitivities to both analyze and improve power flow approximations. We evaluate the curvature across broad operational ranges and subsequently utilize this information to inform the computation of various sample-based power flow approximation techniques. Additionally, we leverage second-order sensitivities to guide the development of rational approximations that yield linear constraints in optimization problems. In conclusion, this approach is extended to enhance accuracy beyond the limitations of linear functions across varied operational scenarios.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2019

Second‐order‐transition like characteristic contributes to strain temperature stability in (K, Na)NbO 3 ‐based materials

Abstract High strain and good temperature stability are contradictory properties in (K, Na)NbO 3 (KNN)‐based materials. Herein, good temperature stability with high strain is obtained in a multiphase coexistent [ie, orthorhombic‐tetragonal (O‐T) and rhombohedral‐orthorhombic‐tetragonal (R‐O‐T)] KNN. A second‐order transition‐like characteristic should contribute to the temperature stability, in which an intrinsic lattice structure forms a bridge between them. The observed second‐order transition‐like characteristic is due to the reduced discrepancy among different lattice symmetries and a broadened temperature region for the phase transition. These integrated factors can slow the latent heat in a first‐order transition and extend it over a wide temperature region, thereby exhibiting second‐order transition‐like behavior. Correspondingly, the abrupt increase in strain near the phase transition temperature significantly slows. In addition, the appearance of pure tetragonal symmetry ( P 4 mm ) is deferred to a much higher temperature than T O‐T , in which the strain will inevitably decrease. As a result, good temperature stability with a high strain response can be realized in multiphase coexistent KNN materials, including d 33 *=448 pm/V, ‐27.5%≤fluctuation≤4.2% for O‐T, and d 33 *=446 pm/V, ‐17.5%≤fluctuation≤7.6% for R‐O‐T, over the whole temperature range 25 °C‐190 °C.

Liu, Gang↗

DOE OSTI2020

Shallow-etched thin-film lithium niobate waveguides for highly-efficient second-harmonic generation

High-fidelity periodic poling over long lengths is required for robust, quasi-phase-matched second-harmonic generation using the fundamental, quasi-TE polarized waveguide modes in a thin-film lithium niobate (TFLN) waveguide. Here, a shallow-etched ridge waveguide is fabricated in x-cut magnesium oxide doped TFLN and is poled accurately over 5 mm. The high fidelity of the poling is demonstrated over long lengths using a non-destructive technique of confocal scanning second-harmonic microscopy. We report a second-harmonic conversion efficiency of up to 939 %.W −1 (length-normalized conversion efficiency 3757 %.W −1 .cm −2 ), measured at telecommunications wavelengths. The device demonstrates a narrow spectral linewidth (1 nm) and can be tuned precisely with a tuning characteristic of 0.1 nm/°C, over at least 40 °C without measurable loss of efficiency.

Zhao, Jie (ORCID:0000000306230125)↗

DOE OSTI2021

Simultaneous type-I and type-II phase matching for second-order nonlinearity in integrated lithium niobate waveguide

Second-order optical nonlinearity is widely used for both classical and quantum photonic applications. Due to material dispersion and phase matching requirements, the polarization of optical fields is pre-defined during the fabrication. Only one type of phase matching condition is normally satisfied, and this limits the device flexibility. Here, we demonstrate that phase matching for both type-I and type-II second-order optical nonlinearity can be realized simultaneously in the same waveguide fabricated from thin-film lithium niobate. This is achieved by engineering the geometry dispersion to compensate for the material dispersion and birefringence. The simultaneous realization of both phase matching conditions is verified by the polarization dependence of second-harmonic generation. Correlated photons are also generated through parametric down conversion from the same device. This work provides a novel approach to realize versatile photonic functions with flexible devices.

Briggs, Ian↗

DOE OSTI2022

Control of second-harmonic generation in all-dielectric intersubband metasurfaces by controlling the polarity of χ (2)

All-dielectric metasurfaces have recently led to a paradigm shift in nonlinear optics as they allow for circumventing the phase matching constraints of bulk crystals and offer high nonlinear conversion efficiencies when normalized by the light-matter interaction volume. Unlike bulk crystals, in all-dielectric metasurfaces nonlinear conversion efficiencies primarily rely on the material nonlinearity, field enhancements, and the modal overlaps, therefore most efforts to date have only focused on utilizing these degrees of freedom. In this work, we demonstrate that for second-harmonic generation in all-dielectric metasurfaces, an additional degree of freedom is the control of the polarity of the nonlinear susceptibility. We demonstrate that semiconductor heterostructures that support resonant nonlinearities based on quantum-engineered intersubband transitions provide this new degree of freedom. We can flip and control the polarity of the nonlinear susceptibility of the dielectric medium along the growth direction and couple it to the Mie-type photonic modes. Here we demonstrate that engineering the χ (2) polarity in the meta-atom enables the control of the second-harmonic radiation pattern and conversion efficiency. Our results therefore open a new direction for engineering and optimizing second-harmonic generation using all-dielectric intersubband nonlinear metasurfaces.

42 ENGINEERING↗

DOE OSTI2024

Single-shot local measurement of terahertz correlated second harmonic generation in laser air plasma filaments

We present a single-shot detection method of terahertz correlated second harmonic generation in plasma-based sources by directly mixing an optical probe into femtosecond laser-induced plasma filaments in air. Furthermore, the single-shot second harmonic trace is obtained by measuring a second harmonic generation on a conventional CCD with a spatiotemporally distorted probe beam. The system shows a spectrometer resolution of 22 fs/pixel on the CCD and a true resolution on the order of the probe pulse duration. With considerable THz peak electric field strength, this formalism can open the door to single-shot THz detection without bandwidth limitations.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Symmetric second-harmonic generation in sub-wavelength periodically poled thin film lithium niobate

Second-harmonic generation (SHG) extensively employs periodically poled nonlinear crystals through forward quasi-phase-matching to achieve efficient frequency conversion. As poling periods approach sub-micrometers, backward quasi-phase-matching has also been demonstrated, albeit by utilizing pulsed laser drives. The realization of symmetric second-harmonic generation, characterized by counterpropagating pumps, however, has remained elusive despite theoretical predictions. The main challenge lies in achieving strong nonlinear coupling with the poling period below half the wavelength of the second-harmonic light. The recent emergence of high-quality ferroelectric lithium niobate thin films provides an opportunity for achieving precise domain control at submicron dimensions. In this paper, we demonstrate reliable control of ferroelectric domains in a thin film lithium niobate waveguide with a poling period down to 370 nm, thereby realizing highly efficient continuous-wave pumped symmetric SHG. This demonstration not only validates the feasibility of achieving subwavelength periodic poling on waveguides but could also enable submicron ferrolectric domain structures to be leveraged in integrated photonics and nonlinear optics research.

Optics↗