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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Kinetics of Carbon Condensation in Detonation of High Explosives: First-Order Phase Transition Theory Perspective

We report the kinetics of carbon condensation, or carbon clustering, in detonation of carbon-rich high explosives is modeled by solving a system of rate equations for concentrations of carbon particles. Unlike previous efforts, the rate equations account not only for the aggregation of particles but also for their fragmentation in a thermodynamically consistent manner. Numerical simulations are performed, yielding the distribution of particle concentrations as a function of time. In addition to that, analytical expressions are obtained for all the distinct steps and regimes of the condensation kinetics, which facilitates the analysis of the numerical results and allows one to study the sensitivity of the kinetic behavior to the variation of system parameters. The latter is important because the numerical values of many parameters are not reliably known at present. The theory of the kinetics of first-order phase transitions is found adequate to describe the general kinetic trends of carbon condensation, as described by the rate equations. Such physical phenomena and processes as the coagulation, nucleation, growth, and Ostwald ripening are observed, and their dependence on various system parameters is studied and reported. It is believed that the present work will become useful when analyzing the present and future results for the kinetics of carbon condensation, obtained from experiments or atomistic simulations.

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

Manifold learning for coarse-graining atomistic simulations: Application to amorphous solids

In this work, we introduce a generalized machine learning framework to probabilistically parameterize upper-scale models in the form of nonlinear PDEs consistent with a continuum theory, based on coarse-grained atomistic simulation data of mechanical deformation and flow processes. The proposed framework utilizes a hypothesized coarse-graining methodology with manifold learning and surrogate-based optimization techniques. Coarse-grained high-dimensional data describing quantities of interest of the multiscale models are projected onto a nonlinear manifold whose geometric and topological structure is exploited for measuring behavioral discrepancies in the form of manifold distances. A surrogate model is constructed using Gaussian process regression to identify a mapping between stochastic parameters and distances. Derivative-free optimization is employed to adaptively identify a unique set of parameters of the upper-scale model capable of rapidly reproducing the system's behavior while maintaining consistency with coarse-grained atomic-level simulations. The proposed method is applied to learn the parameters of the shear transformation zone (STZ) theory of plasticity that describes plastic deformation in amorphous solids as well as coarse-graining parameters needed to translate between atomistic and continuum representations. We show that the methodology is able to successfully link coarse-grained microscale simulations to macroscale observables and achieve a high-level of parity between the models across scales.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetic structure and magnetodielectric behavior of the chiral magnet CoTeMoO 6

We investigate the magnetic structure and magnetodielectric behavior of the chiral magnet CoTeMoO 6 (CTMO) through neutron diffraction, magnetization, and magnetodielectric measurements, complemented by density functional theory (DFT) calculations. Our findings reveal a canted magnetic structure with moments confined to the ab plane, giving rise to weak ferromagnetism under an external magnetic field. Additionally, we observe magnetodielectric coupling that strongly correlates with the magnetic ordering temperature and magnetic structure. Furthermore, these results are discussed in the context of potential mechanisms involving spin-dependent p-d hybridization and spin-phonon coupling.

Canted magnetism↗
DOE OSTI2025

PIAFS: A 2D nonlinear hydrodynamics code to model gaseous optics

The survivability of final optics is expected to be a major challenge for all future inertial fusion energy concepts. Due to their higher damage threshold, gaseous optics have been identified as a promising solution to this problem. Gaseous optics can be created through the photoabsorption of spatially modulated UV light, which induces various chemical processes that heat the gas. This heating leads to a pressure perturbation, which in turn launches a density perturbation that can imprint a refractive index modulation such as a grating. In this article, we introduce a parallel C/C++ code to simulate gaseous optics. PIAFS2D is a high-order conservative finite-difference code to solve the compressible Navier–Stokes equations along with the photochemical heating sources on Cartesian grids. The simulations are validated by the linear theory derived in a previous paper [Michel et al., Phys. Rev. Appl. 22, 024014 (2024)]. For larger perturbations, the behavior of the system—particularly the evolution of the generated acoustic wave—demonstrates strong nonlinearity. PIAFS2D allows the study of nonlinear behaviors and can be used for the design of high-efficiency gaseous optics elements in realistic experimental conditions.

Oudin, A. [Lawrence Livermore National Laboratory ↗
DOE OSTI2024

Segregation of Al and its effect on coercivity in Nd-Fe-B

Doping a small amount of Al can effectively enhance coercivity in Nd-Fe-B magnets. Here we investigated the partitioning behavior of Al and its effect on coercivity in Nd-Fe-B using first principles DFT (density functional theory) calculation and micromagnetic simulation. The calculated substitution energies of Fe by Al are negative at the crystallographic sites of 4c and 8j 2 while they are positive values at the other sites in Nd 2 Fe 14 B (2:14:1), implying a small solubility of Al in 2:14:1. Further, Al prefers to segregate at grain boundary (GB) and stabilize the Nd-Fe-Al phase with a Nd 6 Fe 13 Si-type tetragonal structure (6:13:1). The formation of the antiferromagnetic or weak ferrimagnetic 6:13:1-like phase depletes Fe and reduces the amount of ferromagnetic Nd–Fe type grain boundary phase (GBP), which weakens the inter-grain magnetic interaction. Micromagnetic simulations indicate that the 6:13:1-like GBP increases the pinning field of magnetic domain wall at GB and suppresses the nucleation of reversal magnetic domain on the grain surface of 2:14:1 during demagnetization process. The formation of Al-rich shell on 2:14:1 grain surface can further moderately increase the domain pinning field at GB and the nucleation field of 2:14:1 grain. Developing novel processing method to tailor Al segregation and promote formation of 6:13:1-like phase at GB can be a promising approach to improve coercivity in Nd-Fe-B magnet.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Shock compression of liquid helium to 360 GPa

Data for the shock equation of state of helium are obtained up to 360⁢G⁡Pa, nearly doubling the pressure of previous experimental measurements. The helium samples are first precompressed to 2.7 g⁡c⁢m −3 in a diamond anvil cell prior to laser-driven shock compression at the Omega Laser Facility. Time-resolved Doppler velocimetry and pyrometry reveal significant reflectivity and greater compressibility compared to the predictions of existing broad-range tabular equation of state models, which may be caused by the onset of ionization. These experimental observations, however, are largely captured with molecular-dynamics simulations based on density functional theory, affirming the ability of first-principles techniques to capture complex physics, while enabling critical insight for the behavior of warm dense helium in Jovian interiors and white dwarf atmospheres.

Physics - Plasma physics↗
DOE OSTI2022

Vibrational Entropy Contribution to Mixing Free Energy of Ni-Rich LiNi 1- y Co y O 2

First principles density-functional-theory calculations are performed of the mixing free energy of the layered oxide LiNi 1-y Co y O 2 , a model Li-ion-battery cathode material, at 1000 K. Analysis of internal energy, LN exchange, configurational entropy and vibrational entropy are combined to obtain the net mixing free energy. The vibrational entropy requires a more indirect treatment than the other terms; analysis based on heat capacity is presented here, to show that the vibrational entropy is of comparable magnitude to the configurational entropy, and it tends to promote solid-solution behavior in LiNi 1-y Co y O 2 .

25 ENERGY STORAGE↗
DOE OSTI2022

Universal van der Waals Force between Heavy Polarons in Superfluids

Here, we investigate the long-range behavior of the induced Casimir interaction between two spinless heavy impurities, or polarons, in superfluid cold atomic gases. With the help of effective field theory (EFT) of a Galilean invariant superfluid, we show that the induced impurity-impurity potential at long distance universally shows a relativistic van der Waals-like attraction (~1/r 7 ) resulting from the exchange of two superfluid phonons. We also clarify finite temperature effects from the same two-phonon exchange process. The temperature $\mathrm{T}$ introduces the additional length scale c s /$\mathrm{T}$ with the speed of sound c s . Leading corrections at finite temperature scale as $\mathrm{T}$ 6 /r for distances r$\ll$c s /$\mathrm{T}$ smaller than the thermal length. For larger distances the potential shows a nonrelativistic van der Waals behavior (~$\mathrm{T}$/r 6 ) instead of the relativistic one. Our EFT formulation applies not only to weakly coupled Bose or Fermi superfluids but also to those composed of strongly correlated unitary fermions with a weakly coupled impurity. The sound velocity controls the magnitude of the van der Waals potential, which we evaluate for the fermionic superfluid in the BCS-BEC crossover.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Deep glassy state dynamic data challenge glass models: Elastic models

The idea of an “ideal” glass transition temperature has persisted at least since the work from Kauzmann when it was observed that the entropy of glass-forming liquids extrapolated to below that of the crystal, thus suggesting the need for a phase transition at a finite or non-zero absolute temperature. This thermodynamic paradox was also found to be related to the observations of a diverging of the extrapolated viscosity or relaxation times at a temperature near to this ideal glass transition. Recently, however, we have carried out experiments using both an ancient amber material and an ultra-stable amorphous fluoropolymer that challenge the ideas of the divergence of the viscosity or relaxation times at this ideal glass transition. In the present manuscript we have evaluated two theories of the glass transition that are based on ideas related to elasticity of the amorphous glass-forming material. We find that the models from both J. Dyre and his group and of K.S. Schweizer and his group not only show non-diverging behavior but are also in some agreement with the new data, though still showing somewhat slower dynamics than those observed in the experiments. The work shows that the data are good enough to distinguish between theories and it is suggested that other mechanisms may be needed to fully describe the non-diverging responses of the ultra-stable glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Tunable magnetic order in low-symmetry SeO 3 ligand linked TM 3 (SeO 3 ) 3 H 2 O ( TM =Mn , Co, and Ni) compounds

The ability to design crystal lattices with specific sublattice geometries has long been sought after especially in the context of harnessing magnetic frustration to elicit emergent physics. One approach which has seen some success recently is to design magnetic sublattices chemically through the use of nonmagnetic linker ligands as scaffolding for the magnetic ions. In this work we report the magnetic properties of one such family of materials, the transition metal (TM) selenite hydrates with chemical formula TM 3 (SeO 3 ) 3 H 2 O. These materials link highly distorted TMO 6 octahedra via nonmagnetic [SeO 3 ] 2+ linkers. Studying members with TM = Mn, Co, and Ni we use magnetic susceptibility and neutron powder diffraction to identify antiferromagnetic order in all three compounds with moderate frustration indexes. A comparison of the magnetic structures suggests that while the overall structure of the SeO 3 scaffolding remains unchanged the TM effects changes in the magnetic properties through tuning the internal bonding parameters and the single-ion physics. Changing from Mn to Co is found to be particularly consequential manifesting changes in both the ordered-moment direction and in the direction of the ordering vector. Field-dependent measurements of the susceptibility and heat capacity reveal metamagnetic transitions in both Mn 3 (SeO 3 ) 3 H 2 O and Co 3 (SeO 3 ) 3 H 2 O indicating nearby magnetic ground states accessible under relatively small applied fields. Density functional theory calculations broadly confirm these results, showing both a sensitivity of the magnetic structure to the TM and its local environment. Although no spin liquid behavior is achieved, these results suggest the fruitfulness of such synthesis philosophies and encourage future work to engender higher frustration in these materials via doping, field, pressure, or larger linker ligands.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effective theories for a nonrelativistic field in an expanding universe: Induced self-interaction, pressure, sound speed, and viscosity

A massive, nonrelativistic scalar field in an expanding spacetime is usually approximated by a pressureless perfect fluid, which leads to the standard conclusion that such a field can play the role of cold dark matter. In this paper, we systematically study these approximations, incorporating subleading corrections. We provide two equivalent effective descriptions of the system, each of which offers its own advantages and insights: (i) A nonrelativistic effective field theory (EFT) with which we show that the relativistic corrections induce an effective self-interaction for the nonrelativistic field. As a byproduct, our EFT also allows one to construct the exact solution, including oscillatory behavior, which is often difficult to achieve from the exact equations. (ii) An effective (imperfect) fluid description, with which we demonstrate that, for a perturbed Friedmann-Lemaître- Robertson-Walker (FLRW) universe: (a) The pressure is small but nonzero (and positive), even for a free theory with no tree-level self-interactions. (b) The sound speed of small fluctuations is also nonzero (and positive), reproducing already known leading-order results, correcting a subdominant term, and identifying a new contribution that had been omitted in previous analyses. (c) The fluctuations experience a negative effective bulk viscosity. The positive sound speed and the negative bulk viscosity act in favor of and against the growth of overdensities, respectively. The net effect may be considered a smoking gun for ultra-light dark matter.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

The theory of transport in helical spin-structure crystals

Abstract We study helical structures in spin-spiral single crystals. In the continuum approach for the helicity potential energy the simple electronic band splits into two non-parabolic bands. For low exchange integrals, the lower band is described by a surface with a saddle shape in the direction of the helicity axis. Using the Boltzmann equation with the relaxation due to acoustic phonons, we discover the dependence of the current on the angle between the electric field and helicity axis leading to the both parallel and perpendicular to the electric field components in the electroconductivity. The latter can be interpreted as a planar Hall effect. In addition, we find that the transition rates depend on an electron spin allowing the transition between the bands. The electric conductivities exhibit nonlinear behaviors with respect to chemical potential µ . We explain this effect as the interference of the band anisotropy, spin conservation, and interband transitions. The proposed theory with the spherical model in the effective mass approximation for conduction electrons can elucidate nonlinear dependencies that can be identified in experiments. We find the excellent agreement between the theoretical and experimental data for parallel resistivity depending on temperature at the phase transition from helical to ferromagnetic state in a M n P single crystal. In addition, we predict that the perpendicular resistivity abruptly drops to zero in the ferromagnetic phase.

Physics↗
DOE OSTI2026

Electronic structure of the kagome compound CaTi 3⁢ Bi 4 using high-field torque magnetometry and density functional theory

Here, we report systematic torque magnetometry measurements to investigate the electronic properties of the newly discovered kagome compound CaTi 3 ⁢Bi 4 . Electrical transport, magnetic susceptibility, and thermal measurements reveal no evidence of a magnetic ground state in this material. Torque data obtained in magnetic fields up to 41.5 T exhibit clear de Haas–van Alphen (dHvA) oscillations, with nine distinct frequencies ranging from 13 to 6164 T. Angular-dependent dHvA measurements show that, with the exception of the lowest frequency (13 T), all observed frequencies nearly follow a 1/cos ⁡𝜃 dependence, where 𝜃 is the angle between the crystallographic 𝑐 axis and the magnetic field direction. This behavior is characteristic of quasi-two-dimensional Fermi-surface sheets with nearly circular cross sections. To further elucidate the electronic structure, we performed density functional theory (DFT) calculations of the band structure and Fermi surface. The calculated bands reveal the presence of multiple Dirac points (DP), flat bands (FB), and van Hove singularities (VHS) near the Fermi level. The resulting Fermi surface consists of several quasi-two-dimensional cylindrical sheets, consistent with the experimentally observed 1/cos⁡ 𝜃 dependence. Notably, the theoretical dHvA frequencies, derived from extremal Fermi-surface cross-sectional areas, agree well with the experimental values and reproduce their angular dependence. Remarkably, all experimentally observed frequencies are captured by the DFT predictions. Pressure-dependent calculations up to 10 GPa show that the electronic features—DP, FB, and VHS—evolve systematically with pressure. In particular, the VHS shifts closer to the Fermi level, demonstrating that pressure acts as an effective tuning parameter in this material. These combined experimental and theoretical results provide a comprehensive understanding of the electronic structure of CaTi 3 ⁢Bi 4 and demonstrate how pressure can be used to tune its key electronic features, offering valuable guidance for exploring related kagome materials.

Shtefiienko, Kyryl [West Texas A & M University, C↗
DOE OSTI2021

Auxetic Two‐Dimensional Nanostructures from DNA**

Abstract Architectured materials exhibit negative Poisson's ratios and enhanced mechanical properties compared with regular materials. Their auxetic behaviors emerge from periodic cellular structures regardless of the materials used. The majority of such metamaterials are constructed by top‐down approaches and macroscopic with unit cells of microns or larger. There are also molecular auxetics including natural crystals which are not designable. There is a gap from few nanometers to microns, which may be filled by biomolecular self‐assembly. Herein, we demonstrate two‐dimensional auxetic nanostructures using DNA origami. Structural reconfigurations are performed by two‐step DNA reactions and complemented by mechanical deformation studies using molecular dynamics simulations. We find that the auxetic behaviors are mostly defined by geometrical designs, yet the properties of the materials also play an important role. From elasticity theory, we introduce design principles for auxetic DNA metamaterials.

Li, Ruixin↗
DOE OSTI2021

Auxetic Two-Dimensional Nanostructures from DNA

Architectured materials exhibit negative Poisson's ratios and enhanced mechanical properties compared with regular materials. Their auxetic behaviors emerge from periodic cellular structures regardless of the materials used. The majority of such metamaterials are constructed by top-down approaches and macroscopic with unit cells of microns or larger. There are also molecular auxetics including natural crystals which are not designable. There is a gap from few nanometers to microns, which may be filled by biomolecular self-assembly. In this work, we demonstrate two-dimensional auxetic nanostructures using DNA origami. Structural reconfigurations are performed by two-step DNA reactions and complemented by mechanical deformation studies using molecular dynamics simulations. We find that the auxetic behaviors are mostly defined by geometrical designs, yet the properties of the materials also play an important role. From elasticity theory, we introduce design principles for auxetic DNA metamaterials.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

The dual of a tidal force in the D1D5 CFT

It was demonstrated that a string probe falling radially within a superstratum geometry would experience tidal forces. These tidal forces were shown to excite the string by converting its kinetic energy into stringy excitations. Using the AdS/CFT correspondence we seek to understand this behavior from the perspective of the dual D1D5 CFT. To study this process we turn on an interaction of the theory which is described by a deformation operator. We start with an initial state which is dual to a graviton probe moving within the superstratum geometry. We then use two deformation operators to compute transition amplitudes between this state and a final state that corresponds to stringy excitations. We show that this amplitude grows as t 2 with t being the amount of time for which the deformation operators are turned on. We argue that this process in the CFT is suggestive of the tidal effects experienced by the probe propagating within the dual superstratum geometry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Phase diagram to demarcate supercritical, transcritical, and continuous phase regimes for binary fluid equilibrium mixing relevant to combustion applications

Here, a robust methodology to develop phase diagrams of binary fluid mixtures at fixed thermo dynamic conditions (pressure, temperature, and mole fraction) as well as of two initially separated fluids undergoing mixing near critical conditions are presented for fluids and con ditions relevant to rockets, gas turbines, and diesel engine applications. Phase equilibria of mixtures is first examined to provide insight into the continuous-phase mixing behavior (including but not limited to supercritical behavior), and to develop a broadly applicable phase-diagram for binary fluid mixtures at fixed conditions. Next, adiabatic mixing theory and reduced Helmholtz equations of state are used to predict the thermodynamic conditions required to attain continuous-phase binary fluid mixing near critical conditions. Then, a 3D surface diagram (P,T fuel ,T amb ) separating single and two-phase regions is constructed by varying the ambient pressure and the initial temperatures of the two fluids. Polynomial fits of the 3D surfaces for 10 different binary mixtures are tabulated for nitrogen-alkane and methane-oxygen blends relevant to air-breathing and propellant based engines, respectively.

42 ENGINEERING↗
DOE OSTI2025

Flux-Assisted Boron Chalcogen Mixture (BCM) Method for Synthesizing Mixed Chalcogenide Semiconductors (AkRE 2 Si 2 Se x S 8– x and CaRE 2 Si 2 Se 8 ) ( Ak = Ca and Sr; RE = La, Ce, Pr, Nd, and Sm): Investigation of Their Magnetic and Optical Properties

We report a detailed structural analysis of a series of ten quaternary rare-earth-containing seleno-thiosilicates AkRE 2 Si 2 Se x S 8-x and selenosilicates, CaRE 2 Si 2 Se 8 (Ak = Ca and Sr; RE = La, Ce, Pr, Nd, and Sm). Single crystals were obtained by using the flux-assisted boron chalcogen mixture (BCM) method and single crystal X-ray diffraction was used to determine their structures. All members of the AkRE 2 Si 2 Se x S 8-x and CaRE 2 Si 2 Se 8 series crystallize in the space group R$\bar{3}$c (space group number 167) of the trigonal crystal system. The single-crystal X-ray diffraction analysis revealed a strong preference for Se/S atoms to occupy one vs. the other of the two available sites. Polycrystalline samples were used for magnetic susceptibility and UV–visible diffuse reflectance measurements. Magnetic measurements show that CaCe₂Si₂Se₁.₇₃S₆.₂₇ and CaNd₂Si₂Se₂.₅S₅.₅ are paramagnetic with negative Weiss constants (θ = –60.1 and –26.2). Diffuse reflectance analysis gives optical band gaps of 2.7(1) eV (CaLa₂Si₂Se₂.₃₈S₅.₆₂), 2.2(1) eV (CaCe₂Si₂Se₁.₇₃S₆.₂₇), 2.5(1) eV (CaNd₂Si₂Se₂.₅S₅.₅), and 2.0(1) eV (CaCe₂Si₂Se₈), consistent with density functional theory calculations. By partially or fully replacing S sites with Se it was possible to achieve band gap tuning. Photoluminescence behavior was also investigated for CaCe 2 Si 2 Se 1.73 S 6.27 via irradiation with 375 nm ultraviolet light.

BCM method↗