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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Itinerant density wave instabilities at classical and quantum critical points

Charge ordering in metals is a fundamental instability of the electron sea, occurring in a host of materials and often linked to other collective ground states such as superconductivity. What is difficult to parse, however, is whether the charge order originates among the itinerant electrons or whether it arises from the ionic lattice. Here in this study we employ high-resolution X-ray diffraction, combined with high-pressure and low-temperature techniques and theoretical modelling, to trace the evolution of the ordering wavevector Q in charge and spin density wave systems at the approach to both thermal and quantum phase transitions. The non-monotonic behaviour of Q with pressure and the limiting sinusoidal form of the density wave point to the dominant role of the itinerant instability in the vicinity of the critical points, with little influence from the lattice. Fluctuations rather than disorder seem to disrupt coherence.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Robust lasing modes in coupled colloidal quantum dot microdisk pairs using a non-Hermitian exceptional point

Evanescently coupled pairs of microdisk lasers have emerged as a useful platform for studying the non-Hermitian physics of exceptional points. It remains an open question how scalable and versatile such phenomena can be when carried over to other designs. Here we have studied the effect of gain/loss modulation in an evanescently coupled pair of microdisk optical resonators fabricated from solution-processed colloidal quantum dots. The emission spectra of these structures are sensitive to small imperfections, which cause frequency-splitting of the whispering gallery modes. Despite this inherent disorder, we found that when spatially modulating the optical pump to vary the gain differential between the coupled microdisks, the coupling drives the split parasitic intra-cavity modes into coalescence at an exceptional point of the resulting three-mode system. This unusual behavior is rationalized via a Hamiltonian that incorporates the intra-cavity coupling as well as the anisotropic inter-cavity coupling between modes in the microdisk pair.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Identifying substitutional oxygen as a prolific point defect in monolayer transition metal dichalcogenides

Chalcogen vacancies are generally considered to be the most common point defects in transition metal dichalcogenide (TMD) semiconductors because of their low formation energy in vacuum and their frequent observation in transmission electron microscopy studies. Consequently, unexpected optical, transport, and catalytic properties in 2D-TMDs have been attributed to in-gap states associated with chalcogen vacancies, even in the absence of direct experimental evidence. Here, we combine low-temperature non-contact atomic force microscopy, scanning tunneling microscopy and spectroscopy, and state-of-the-art ab initio density functional theory and GW calculations to determine both the atomic structure and electronic properties of an abundant chalcogen-site point defect common to MoSe 2 and WS 2 monolayers grown by molecular beam epitaxy and chemical vapor deposition, respectively. Surprisingly, we observe no in-gap states. Our results strongly suggest that the common chalcogen defects in the described 2D-TMD semiconductors, measured in vacuum environment after gentle annealing, are oxygen substitutional defects, rather than vacancies.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ferroelectric phase-transition frustration near a tricritical composition point

Phase transition describes a mutational behavior of matter states at a critical transition temperature or external field. Despite the phase-transition orders are well sorted by classic thermodynamic theory, ambiguous situations interposed between the first- and second-order transitions were exposed one after another. Here, we report discovery of phase-transition frustration near a tricritical composition point in ferroelectric Pb(Zr 1-x Ti x )O 3 . Our multi-scale transmission electron microscopy characterization reveals a number of geometrically frustrated microstructure features such as self-assembled hierarchical domain structure, degeneracy of mesoscale domain tetragonality and decoupled polarization-strain relationship. Associated with deviation from the classic mean-field theory, dielectric critical exponent anomalies and temperature dependent birefringence data unveil that the frustrated transition order stems from intricate competition of short-range polar orders and their decoupling to long-range lattice deformation. With supports from effective Hamiltonian Monte Carlo simulations, our findings point out a potentially universal mechanism to comprehend the abnormal critical phenomena occurring in phase-transition materials.

42 ENGINEERING↗
DOE OSTI2019

Interplay between superconductivity and itinerant magnetism in underdoped Ba 1–x K x Fe 2 As 2 (x = 0.2) probed by the response to controlled point-like disorder

The response of superconductors to controlled introduction of point-like disorder is an important tool to probe their microscopic electronic collective behavior. In the case of iron-based superconductors, magnetic fluctuations presumably play an important role in inducing high-temperature superconductivity. In some cases, these two seemingly incompatible orders coexist microscopically. Therefore, understanding how this unique coexistence state is affected by disorder can provide important information about the microscopic mechanisms involved. In one of the most studied pnictide family, hole-doped Ba 1–x K x Fe 2 As 2 (BaK122), this coexistence occurs over a wide range of doping levels, 0.16 ≲ x ≲ 0.25. We used relativistic 2.5 MeV electrons to induce vacancy-interstitial (Frenkel) pairs that act as efficient point-like scattering centers. Upon increasing dose of irradiation, the superconducting transition temperature Tc decreases dramatically. In the absence of nodes in the order parameter this provides a strong support for a sign-changing s± pairing. Simultaneously, in the normal state, there is a strong violation of the Matthiessen’s rule and a decrease (surprisingly, at the same rate as T c ) of the magnetic transition temperature Tsm, which indicates the itinerant nature of the long-range magnetic order. Comparison of the hole-doped BaK122 with electron-doped Ba(Fe x Co 1–x ) 2 As 2 (FeCo122) with similar T sm ~ 110 K, x = 0.02, reveals significant differences in the normal states, with no apparent Matthiessen’s rule violation above T sm on the electron-doped side. We interpret these results in terms of the distinct impact of impurity scattering on the competing itinerant antiferromagnetic and s± superconducting orders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantum simulation of an exotic quantum critical point in a two-site charge Kondo circuit

Tuning a material to the cusp between two distinct ground states can produce physical properties that are unlike those in either of the neighbouring phases. Advances in the fabrication and control of quantum systems have raised the tantalizing prospect of artificial quantum simulators that can capture such behaviour. A tunable array of coupled qubits should have an appropriately rich phase diagram, but realizing such a system with either tunnel-coupled semiconductor quantum dots or metal nanostructures has proven difficult. The challenge for scaling up to clusters or lattices is to ensure that each element behaves essentially identically and that the coupling between elements is uniform, while also maintaining tunability of the interactions. Here we study a nanoelectronic circuit comprising two coupled hybrid metal–semiconductor islands, combining the strengths of both materials to form a potentially scalable platform. The semiconductor component allows for controllable inter-site couplings at quantum point contacts, while the metal component’s effective continuum of states means that different sites can be made equivalent by tuning local potentials. The couplings afforded by this architecture can realize an unusual quantum critical point resulting from frustrated Kondo interactions. In this study, the observed critical behaviour matches theoretical predictions, verifying the success of our experimental quantum simulation.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Proximity-effect-induced Superconducting Gap in Topological Surface States – A Point Contact Spectroscopy Study of NbSe 2 /Bi 2 Se 3 Superconductor-Topological Insulator Heterostructures

Proximity-effect-induced superconductivity was studied in epitaxial topological insulator Bi 2 Se 3 thin films grown on superconducting NbSe 2 single crystals. A point contact spectroscopy (PCS) method was used at low temperatures down to 40 mK. An induced superconducting gap in Bi 2 Se 3 was observed in the spectra, which decreased with increasing Bi 2 Se 3 layer thickness, consistent with the proximity effect in the bulk states of Bi 2 Se 3 induced by NbSe 2 . At very low temperatures, an extra point contact feature which may correspond to a second energy gap appeared in the spectrum. For a 16 quintuple layer Bi 2 Se 3 on NbSe 2 sample, the bulk state gap value near the top surface is ~159 μeV, while the second gap value is ~120 μeV at 40 mK. The second gap value decreased with increasing Bi 2 Se 3 layer thickness, but the ratio between the second gap and the bulk state gap remained about the same for different Bi 2 Se 3 thicknesses. It is plausible that this is due to superconductivity in Bi 2 Se 3 topological surface states induced through the bulk states. In conclusion, the two induced gaps in the PCS measurement are consistent with the three-dimensional bulk state and the two-dimensional surface state superconducting gaps observed in the angle-resolved photoemission spectroscopy (ARPES) measurement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Small-Angle Twist Grain Boundaries as Sinks for Point Defects

It is known that grain boundaries (GBs) provide sinks for defects induced into a solid by irradiation. At the same time radiation can change the atomic structure and chemistry of GBs, which in turn impacts the ability of GBs to continue absorbing defects. Although a number of studies have been reported for tilt GBs acting as defect sinks, the questions of how twist GBs evolve to absorb non-equilibrium concentrations of defects and whether GBs saturate as defect sinks for typical irradiation conditions have remained largely unanswered. Here, we used a combination of molecular dynamics and grand canonical Monte Carlo simulations to determine how twist GBs accommodate point defects. We used SiC and {001} and {111} twist GBs as model systems. We found that diffusion of defects along GBs in this material is slow and for most experimentally relevant conditions point defects will accumulate at twist GBs, driving structural and chemical evolution of these interfaces. During irradiation, screw dislocations within GB planes absorb interstitials by developing mixed dislocation segments that climb. Formation of mixed dislocations occurs either by nucleation of interstitial loops or by faulting/unfaulting of stacking faults. Furthermore both types of twist GBs can accommodate a high density of interstitials without losing the crystalline structure, irrespectively of the interstitial flux.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Field-induced quantum critical point in the itinerant antiferromagnet Ti 3 Cu 4

New phases of matter emerge at the edge of magnetic instabilities, which can occur in materials with moments that are localized, itinerant or intermediate between these extremes. In local moment systems, such as heavy fermions, the magnetism can be tuned towards a zero-temperature transition at a quantum critical point (QCP) via pressure, chemical doping, and, rarely, magnetic field. By contrast, in itinerant moment systems, QCPs are more rare, and they are induced by pressure or doping; there are no known examples of field induced transitions. This means that no universal behaviour has been established across the whole itinerant-to-local moment range—a substantial gap in our knowledge of quantum criticality. Here we report an itinerant antiferromagnet, Ti 3 Cu 4 , that can be tuned to a QCP by a small magnetic field. We see signatures of quantum criticality and the associated non-Fermi liquid behaviour in thermodynamic and transport measurements, while band structure calculations point to an orbital-selective, spin density wave ground state, a consequence of the square net structural motif in Ti 3 Cu 4 . Ti 3 Cu 4 thus provides a platform for the comparison and generalisation of quantum critical behaviour across the whole spectrum of magnetism.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A low viscosity, low boiling point, clean solvent system for the rapid crystallisation of highly specular perovskite films

Perovskite-based photovoltaics have, in recent years, become poised to revolutionise the solar industry. While there have been many approaches taken to the deposition of this material, one-step spin-coating remains the simplest and most widely used method in research laboratories. Although spin-coating is not recognised as the ideal manufacturing methodology, it represents a starting point from which more scalable deposition methods, such as slot-dye coating or ink-jet printing can be developed. Here, we introduce a new, low-boiling point, low viscosity solvent system that enables rapid, room temperature crystallisation of methylammonium lead triiodide perovskite films, without the use of strongly coordinating aprotic solvents. Through the use of this solvent, we produce dense, pinhole free films with uniform coverage, high specularity, and enhanced optoelectronic properties. We fabricate devices and achieve stabilised power conversion efficiencies of over 18% for films which have been annealed at 100 degrees C, and over 17% for films which have been dried under vacuum and have undergone no thermal processing. This deposition technique allows uniform coating on substrate areas of up to 125 cm2, showing tremendous promise for the fabrication of large area, high efficiency, solution processed devices, and represents a critical step towards industrial upscaling and large area printing of perovskite solar cells.

14 SOLAR ENERGY↗
DOE OSTI2018

Extended Hamiltonian molecular dynamics: semiclassical trajectories with improved maintenance of zero point energy

It is well known that classical trajectories, even if they are initiated with zero point energy (ZPE) in each mode (trajectories initiated this way are commonly called quasiclassical trajectories), do not maintain ZPE in the final states. The energy of high-frequency modes will typically leak into low-frequency modes or relative translation of subsystems during the time evolution. This can lead to severe problems such as unphysical dissociation of a molecule, production of energetically disallowed reaction products, and unphysical product energy distributions. Here a new molecular dynamics method called extended Hamiltonian molecular dynamics (EHMD) is developed to improve the ZPE problem in classical molecular dynamics. In EHMD, two images of a trajectory are connected by one or more springs. The EHMD method is tested with the Henon–Heiles Hamiltonian in reduced and real units and with a Hamiltonian with quartic anharmonicity in real units, and the method is found to improve zero-point maintenance as intended.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Beyond the two-point correlation: Constraining primordial non-Gaussianity with density-perturbation moments

Constraining primordial non-Gaussianity (PNG) on the large-scale cosmic structure (LSS) is an important step in understanding properties of the early Universe, specifically in distinguishing between different inflationary models. Measuring PNG relies on evaluating the scale-dependent correlations in the density field. New summary statistics beyond the two- and three-point correlation functions in configuration space and their Fourier-space counterparts, the power- and bispectrum may provide increased sensitivity. We introduce a new method for extracting the PNG signal imprinted on the LSS by using the first three Gaussian moments of the normalized correlation in density perturbations, evaluated on varying distance scales. We aim to assess this method’s sensitivity to local PNG, parameterized by f NL . We performed spherical convolutions on a range of scales on dark-matter-halo simulations to measure the scale-dependent correlations in the density field. From these, we computed the first three moments and compared them to a model expectation vector, parameterized to the second power in f NL . Our method provides about 21% improvement in sensitivity to f NL with respect to using the two-point correlation function alone. Notably, we find that the second moment alone carries nearly as much constraining power as the mean, highlighting the potential of higher order statistics. Given its simplicity and efficiency, this framework is well suited for application to current and upcoming large-scale surveys such as the Dark Energy Spectroscopic Instrument (DESI).

early universe↗
DOE OSTI2013

Localized saddle-point search and application to temperature-accelerated dynamics

We present a method for speeding up temperature-accelerated dynamics (TAD) simulations by carrying out a localized saddle-point (LSAD) search. In this method, instead of using the entire system to determine the energy barriers of activated processes, the calculation is localized by only including a small chunk of atoms around the atoms directly involved in the transition. Using this method, we have obtained N-independent scaling for the computational cost of the saddle-point search as a function of system size N. The error arising from localization is analyzed using a variety of model systems, including a variety of activated processes on Ag(100) and Cu(100) surfaces, as well as multiatom moves in Cu radiation damage and metal heteroepitaxial growth. Our results show significantly improved performance of TAD with the LSAD method, for the case of Ag/Ag(100) annealing and Cu/Cu(100) growth, while maintaining a negligibly small error in energy barriers.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Point-form dynamics of quasistable states

We present a field theoretical model of point-form dynamics which exhibits resonance scattering. In particular, we construct point-form Poincaré generators explicitly from field operators and show that in the vector spaces for the in-states and out-states (endowed with certain analyticity and topological properties suggested by the structure of the S-matrix) these operators integrate to furnish differentiable representations of the causal Poincaré semigroup, the semidirect product of the semigroup of spacetime translations into the forward lightcone and the group of Lorentz transformations. We also show that there exists a class of irreducible representations of the Poincaré semigroup defined by a complex mass and a half-integer spin. The complex mass characterizing the representation naturally appears in the construction as the square root of the pole position of the propagator. These representations provide a description of resonances in the same vein as Wigner's unitary irreducible representations of the Poincaré group provide a description of stable particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Traceable Co-C eutectic points for thermocouple calibration

National Measurement Institute of Australia (NMIA) has developed a miniature crucible design suitable for measurement by both thermocouples and radiation thermometry, and has established an ensemble of five Co-C eutectic-point cells based on this design. The cells in this ensemble have been individually calibrated using both ITS-90 radiation thermometry and thermocouples calibrated on the ITS-90 by the NMIA mini-coil methodology. The assigned ITS-90 temperatures obtained using these different techniques are both repeatable and consistent, despite the use of different furnaces and measurement conditions. The results demonstrate that, if individually calibrated, such cells can be practically used as part of a national traceability scheme for thermocouple calibration, providing a useful intermediate calibration point between Cu and Pd.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Optimization of the thermogauge furnace for realizing high temperature fixed points

The thermogauge furnace was commonly used in many NMIs as a blackbody source for calibration of the radiation thermometer. It can also be used for realizing the high temperature fixed point(HTFP). According to our experience, when realizing HTFP we need the furnace provide relative good temperature uniformity to avoid the possible damage to the HTFP. To improve temperature uniformity in the furnace, the furnace tube was machined near the tube ends with a help of a simulation analysis by 'ansys workbench'. Temperature distributions before and after optimization were measured and compared at 1300 °C, 1700°C, 2500 °C, which roughly correspond to Co-C(1324 °C), Pt-C(1738 °C) and Re-C(2474 °C), respectively. The results clearly indicate that through machining the tube the temperature uniformity of the Thermogage furnace can be remarkably improved. A Pt-C high temperature fixed point was realized in the modified Thermogauge furnace subsequently, the plateaus were compared with what obtained using old heater, and the results were presented in this paper.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Femtosecond photoelectron point projection microscope

By utilizing a nanometer ultrafast electron source in a point projection microscope we demonstrate that images of nanoparticles with spatial resolutions of the order of 100 nanometers can be obtained. The duration of the emission process of the photoemitted electrons used to make images is shown to be of the order of 100 fs using an autocorrelation technique. The compact geometry of this photoelectron point projection microscope does not preclude its use as a simple ultrafast electron microscope, and we use simple analytic models to estimate temporal resolutions that can be expected when using it as a pump-probe ultrafast electron microscope. These models show a significant increase in temporal resolution when comparing to ultrafast electron microscopes based on conventional designs. We also model the microscopes spectroscopic abilities to capture ultrafast phenomena such as the photon induced near field effect.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Quantum point contact displacement transducer for a mechanical resonator at sub-Kelvin temperatures

Highly sensitive displacement transduction of a 1.67 MHz mechanical resonator with a quantum point contact (QPC) formed in a GaAs heterostructure is demonstrated. By positioning the QPC at the point of maximum mechanical strain on the resonator and operating at 80 mK, a displacement responsivity of 3.81 A/m is measured, which represents a two order of magnitude improvement on the previous QPC based devices. By further analyzing the QPC transport characteristics, a sub-Poisson-noise-limited displacement sensitivity of 25 fm/Hz{sup 1/2} is determined which corresponds to a position resolution that is 23 times the standard quantum limit.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗