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At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
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↗
NASA NTRS1982

Photoionization research on atomic beams. 2: The photoionization cross section of atomic oxygen

An experiment to determine the absolute value of the photo-ionization cross section of atomic oxygen is described. The atoms are produced in an electrical discharge in oxygen gas with 1% hydrogen added. In order to prevent recombination a crossed beam technique is employed. The ions formed are detected by a time-of-flight mass spectrometer. The concentration of oxygen atoms in the beam is 57%. The measured photoionization cross section of atomic oxygen is compared with theoretical data. The results show the participation of autoionization processes in ionization. The cross section at the autoionizing levels detected is considerably higher than the absorption due to the unperturbed continuum. Except for wavelengths where autoionization occurs, the measured ionization cross section is in fair agreement with theory. This holds up to 550 A whereas for shorter wavelengths the theoretical values are much higher.

Comes, F. J.↗
NASA NTRS1990

Collision integrals and high temperature transport properties for N-N, O-O, and N-O

Accurate collision integrals for the interactions of N(4S0) + N(4S0), O(3P) + O(3P), and N(4S0) + O(3P) are reported. These are computed from a semiclassical formulation of the scattering using the best available representations of all of the potential energy curves needed to describe the collisions. Spectroscopic curves and other accurate measured data are used where available; the results of accurate ab initio electronic structure calculations are used to determine the remaining potential curves. The high-lying states are found to give the largest contributions to the collision cross sections. The nine collision integrals needed to determine transport properties to second order are tabulated for translational temperatures in the range 250-100,000 K. The viscosity, thermal conductivity, diffusion coefficient, and thermal diffusion factor for a gas composed of nitrogen and oxygen atoms in thermal equilibrium have been calculated. It is found that the second-order contribution to the transport properties is small. Graphs of these transport properties for various mixture ratios are presented for temperatures in the range 5000-15,000 K.

Levin, E.↗
DOE OSTI2022

Universality of Dicke superradiance in arrays of quantum emitters

Abstract Dicke superradiance is an example of emergence of macroscopic quantum coherence via correlated dissipation. Starting from an initially incoherent state, a collection of excited atoms synchronizes as they decay, generating a macroscopic dipole moment and emitting a short and intense pulse of light. While well understood in cavities, superradiance remains an open problem in extended systems due to the exponential growth of complexity with atom number. Here we show that Dicke superradiance is a universal phenomenon in ordered arrays. We present a theoretical framework – which circumvents the exponential complexity of the problem – that allows us to predict the critical distance beyond which Dicke superradiance disappears. This critical distance is highly dependent on the dimensionality and atom number. Our predictions can be tested in state of the art experiments with arrays of neutral atoms, molecules, and solid-state emitters and pave the way towards understanding the role of many-body decay in quantum simulation, metrology, and lasing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Topological alloy engineering and locally linearized gap dependence on concentration

Alloy engineering is a well-established approach to tune various materials’ properties, but its application to topological alloys remains rudimentary. Of special interest is the band gap, the most defining property of topological materials; however, the concentration dependence of energy gaps in topological alloys remains unknown. Here we systematically investigate the band gap evolution of a topological alloy as a function of alloy concentration, using KZnSb 1-x Bi x as a prototype, based on first-principles calculations. In contrast to the well-established smooth bowing curve for a trivial gap in semiconductor alloys, we found that the topological gap evolves generally with a complex fragmented pattern due to topological phase transitions, and most strikingly a linear dependence on concentration locally in each distinct phase. Such gap linearization is fundamentally rooted in the linear dependence on alloy concentration of spin-orbit coupling (SOC) that predominantly determines a topological gap. Furthermore, we demonstrate topological alloy engineering as a general approach to tune the topological order by modulating the band edge composition and degeneracy through the alloying-induced interplay of SOC and atomic orbital on-site energy, while the linear gap dependence on alloy concentration remains independent of the degree of topological order.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dual Atomic Coherence in the Self-Assembly of Patchy Heterostructural Nanocrystals

Advances in the synthesis and self-assembly of nanocrystals have enabled researchers to create a plethora of different nanoparticle superlattices. But while many super lattices with complex types of translational order have been realized, rotational order of nanoparticle building blocks within the lattice is more difficult to achieve. Self-assembled superstructures with atomically coherent nanocrystal lattices, which are desirable due to their exceptional electronic and optical properties, have been fabricated only for a few selected systems. Here, we combine experiments with molecular dynamics (MD) simulations to study the self-assembly of heterostructural nanocrystals (HNCs), consisting of a near-spherical quantum dot (QD) host decorated with a small number of epitaxially grown gold nanocrystal (Au NC) "patches ". Self-assembly of these HNCs results in face-centered-cubic (fcc) superlattices with well-defined orientational relationships between the atomic lattices of both QD hosts and Au patches. MD simulations indicate that the observed dual atomic coherence is linked to the number, size, and relative positions of gold patches. Here this study provides a strategy for the design and fabrication of NC superlattices with large structural complexity and delicate orientational order.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Efficient machine learning interatomic potentials robust for liquid and multiple solid polymorphs of NaF and KF

Achieving atomic-level understanding of crystallization of molten salts is of importance to a wide range of technological applications. Recent work [Fan et al., Proc. Natl. Acad. Sci. USA 122, e2425702122 (2025)] revealed that crystal nucleation in molten LiF salt is a multistage process according to the molecular-dynamics (MD) simulations based on an atomic cluster expansion (ACE) machine-learning interatomic potential (MLIP). In order to understand the influence of increasing cation size on nucleation pathways and nucleation rates of molten fluoride salts, here we develop two new ACE MLIPs for NaF and KF. The two ACE MLIPs feature DFT-SCAN-level accuracy for liquid and multiple solid polymorphs over a wide temperature (0–2000 K) and pressure (0–100 GPa) range, and also reproduce well a number of experimental data for solid and liquid equilibrium properties. The efficiency of the two ACE MLIPs enable million-atom-scale or microsecond-scale MD simulations. The two general-purpose ACE MLIPs are expected to be useful for atomistic simulations for different purposes, in addition to studying crystallization of molten NaF and KF salts.

Crystal melting↗
NASA NTRS1997

High minor ion outflow speeds in the inner corona and observed ion charge states in interplanetary space

The study carried out in order to demonstrate that high minor ion outflow speeds of the order of O(5+) outflow speed are consistent with charge state observations is presented. The calculations were based on atomic data, observational constraints concerning electron temperatures, electron densities and flow speeds. Minor ion charge state observations were used in order to place limits on solar wind acceleration and heating mechanisms. The charge states of C, O, Fe and Si ions measured in situ were compared to those calculated from two solar wind models. The use of the planned ultraviolet and charge state observations in order to constrain both the ion outflow speeds and electron temperature is discussed.

Esser, R.↗
DOE OSTI2023

Efficient structure-factor modeling for crystals with multiple components

Diffraction intensities from a crystallographic experiment include contributions from the entire unit cell of the crystal: the macromolecule, the solvent around it and eventually other compounds. These contributions cannot typically be well described by an atomic model alone, i.e . using point scatterers. Indeed, entities such as disordered (bulk) solvent, semi-ordered solvent ( e.g. lipid belts in membrane proteins, ligands, ion channels) and disordered polymer loops require other types of modeling than a collection of individual atoms. This results in the model structure factors containing multiple contributions. Most macromolecular applications assume two-component structure factors: one component arising from the atomic model and the second one describing the bulk solvent. A more accurate and detailed modeling of the disordered regions of the crystal will naturally require more than two components in the structure factors, which presents algorithmic and computational challenges. Here an efficient solution of this problem is proposed. All algorithms described in this work have been implemented in the computational crystallography toolbox ( CCTBX ) and are also available within Phenix software. These algorithms are rather general and do not use any assumptions about molecule type or size nor about those of its components.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1993

Electronic excitation of ground state atoms by collision with heavy gas particles

Most of the important chemical reactions which occur in the very high temperature air produced around space vehicles as they enter the atmosphere were investigated both experimentally and theoretically, to some extent at least. One remaining reaction about which little is known, and which could be quite important at the extremely high temperatures that will be produced by the class of space vehicles now contemplated - such as the AOTV - is the excitation of bound electron states due to collisions between heavy gas particles. Rates of electronic excitation due to free electron collisions are known to be very rapid, but because these collisions quickly equilibrate the free and bound electron energy, the approach to full equilibrium with the heavy particle kinetic energy will depend primarily on the much slower process of bound electron excitation in heavy particle collisions and the subsequent rapid transfer to free electron energy. This may be the dominant mechanism leading to full equilibrium in the gas once the dissociation process has depleted the molecular states so the transfer between molecular vibrational energy and free electron energy is no longer available as a channel for equilibration of free electron and heavy particle kinetic energies. Two mechanisms seem probable in electronic excitation by heavy particle impact. One of these is the collision excitation and deexcitation of higher electronic states which are Rydberg like. A report, entitled 'Semi-Classical Theory of Electronic Excitation Rates', was submitted previously. This presented analytic expressions for the transition probabilities, assuming that the interaction potential is an exponential repulsion with a perturbation ripple due to the dipole-induced dipole effect in the case of neutral-neutral collisions, and to the ion-dipole interaction in the case of ion-neutral collisions. However the above may be, there is little doubt that excitation of ground state species by collision occurs at the point where the initial and final potentials cross, or at least come very close. Therefore, this mechanism would be applicable to the case where a gas is initially at very low temperature suddenly subjected to high energy heavy particle bombardment. This situation would model the measurement of excitation cross section by molecular beam techniques, for example. The purpose is to report values of cross sections and rate coefficients for collision excitation of ground state atoms estimated with the Landau-Zener transition theory and to compare results with measurement of excitation cross sections for a beam of Hydrogen atoms impacting Argon atom targets. Some very dubious approximations are used, and the comparison with measurement is found less than ideal, but results are at least consistent within order of magnitude. The same model is then applied to the case of N-N atom collisions, even though the approximations then become even more doubtful. Still the rate coefficients obtained are at least plausible in both magnitude and functional form, and as far as I am aware these are the only estimates available for such rate coefficients.

Hansen, C. Frederick↗
DOE OSTI2023

Charge density wave order, local lattice distortions, and topological electronic states in Nb Te 4

Assessing the atomic and electronic structure of strongly correlated systems in which the crystal symmetry changes due to emergent lattice distortions, such as charge density waves (CDWs), is nontrivial because the distortions are not necessarily amenable to a traditional crystallographic description. Using advance scattering and modeling techniques, we reveal the evolution of the atomic displacement modes behind the CDW phases of quasi-one-dimensional NbTe 4 and also derive the so far unknown atomic structure of its low-temperature commensurate (C) CDW phase. Electronic structure calculations based on the experimental C-CDW structure data predict the existence of Dirac fermions whose multiplicity turns out to depend on the degree of lattice distortions accounted for in the experimental structure derivation. Finally, we argue that the electronic structure of CDW systems in general, and in particular in transition metal tetra-tellurides, can be strongly impacted by local lattice distortions and, therefore, they should be fully accounted for when their rich physics is considered.

36 MATERIALS SCIENCE↗
NASA NTRS2003

New Experiment to Measure the Electron Electric Dipole Moment

An electron can possess an electric dipole moment (edm) only if time reversal symmetry (T) is violated. No edm of any particle has yet been discovered. CP-violation, equivalent to T-violation by the CPT theorem, does occur in Kaon decays and can be accounted for by the standard model. However, this mechanism leads to an electron edm d(sub e) of the order of 10(exp -38) e cm, whereas the current experimental bound on d(sub e) is about 10(exp -27) e cm. However, well-motivated extensions of the standard model such as supersymmetric theories do predict that de could be as large as the current bound. In addition, CP violation in the early universe is required to explain the preponderance of matter over anti-matter, but the exact mechanism of this CP violation is unclear. For these reasons, we are undertaking a new experimental program to determine de to an improved accuracy of 10(exp -29) e cm. Our experiment will use laser-cooled, trapped Cesium atoms to measure the atomic edm d(sub Cs) that occurs if d(sub e) is not zero. In order to do this, we will measure the energy splitting between the atoms spin states in parallel electric and magnetic fields. The signature of an edm would be a linear dependence of the splitting on the electric field E due to the interaction - d(sub Cs) dot E. Our measurement will be much more sensitive than previous measurements because atoms can be stored in the trap for tens of seconds, allowing for much narrower Zeeman resonance linewidths. Also, our method eliminates the most important systematic errors, proportional to atomic velocity, which have limited previous experiments. In this presentation, we will describe the design of our new apparatus, which is presently under construction. An important feature of our experimental apparatus is that magnetic field noise will be suppressed to a very low value of the order of 1 fT/(Hz)1/2. This requires careful attention to the Johnson noise currents in the chamber, which have not been important in previous experiments. In addition we will present estimates of the limits of the various errors that we expect for our experiment.

Kittle, Melanie↗
DOE OSTI2025

Designing a quantum-accurate machine-learning potential to enable large-scale simulations of deuterium under shock

Large-scale molecular dynamics of deuterium under shock can elucidate kinetic processes vital to the target design in inertial confinement fusion and high-energy-density experiments. However, modeling the complex evolution of this material from an insulating molecular state at ambient pressure to an ionized, atomic fluid under strong shock is beyond the capability of simple pair and even bond order potentials. We thus train a quantum-accurate and broadly transferable machine-learning interatomic potential for deuterium using the Chebyshev Interaction Model for Efficient Simulations framework. We show that due to an improved description of the molecular-to-atomic transition, our model is able to better reproduce the ab initio equation of state, radial distribution functions, and principal Hugoniot than bond order potentials. This represents an important step toward large-scale quantum-accurate and nonequilibrium simulations of complicated systems under dynamic changes including phase transitions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1989

Collision integrals and high temperature transport properties for N-N, O-O, and N-O

Accurate collision integrals are reported for the interactions of N(4 S 0) + N(4 S 0), O(3 P), and N(4 S 0) + O(3 P). These are computed from a semiclassical formulation of the scattering using the best available representations of all of the potential energy curves needed to describe the collisions. Experimental RKR curves and other accurate measured data are used where available; the results of accurate ab initio electronic structure calculations are used to determine the remaining potential curves. The high-lying states are found to give the largest contributions to the collision cross sections. The nine collision integrals, needed to determine transport properties to second order, are tabulated for translational temperatures in the range 250 K to 100,000 K. These results are intended to reduce the uncertainty in future predictions of the transport properties of nonequilibrium air, particularly at high temperatures. The viscosity, thermal conductivity, diffusion coefficient, and thermal diffusion factor for a gas composed of nitrogen and oxygen atoms in thermal equilibrium are calculated. It was found that the second order contribution to the transport properties is small. Graphs of these transport properties for various mixture ratios are presented for temperatures in the range 5000 to 15000 K.

Levin, E.↗
DOE OSTI2023

Exceptional enhancement of mechanical properties in high-entropy alloys via thermodynamically guided local chemical ordering

Understanding the local chemical ordering propensity in random solid solutions, and tailoring its strength, can guide the design and discovery of complex, paradigm-shifting multicomponent alloys. First, we present a simple thermodynamic framework, based solely on binary enthalpies of mixing, to select optimal alloying elements to control the nature and extent of chemical ordering in high-entropy alloys (HEAs). Next, we couple high-resolution electron microscopy, atom probe tomography, hybrid Monte-Carlo, special quasirandom structures, and density functional theory calculations to demonstrate how controlled additions of Al and Ti and subsequent annealing drive chemical ordering in nearly random equiatomic face-centered cubic CoFeNi solid solution. We establish that short-range ordered domains, the precursors of long-range ordered precipitates, inform mechanical properties. Specifically, a progressively increasing local order boosts the tensile yield strengths of the parent CoFeNi alloy by a factor of four while also substantially improving ductility, which breaks the so-called strength–ductility paradox. Finally, we validate the generality of our approach by predicting and demonstrating that controlled additions of Al, which has large negative enthalpies of mixing with the constituent elements of another nearly random body-centered cubic refractory NbTaTi HEA, also introduces chemical ordering and enhances mechanical properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Laboratory astrophysics under the ultraviolet, visible, and gravitational astrophysics research program: Oscillator strengths for ultraviolet atomic transitions

The conditions within astrophysical environments can be derived from observational data on atomic and molecular lines. For instance, the density and temperature of the gas are obtained from relative populations among energy levels. Information on populations comes about only when the correspondence between line strength and abundance is well determined. The conversion from line strength to abundance involves knowledge of meanlives and oscillator strengths. For many ultraviolet atomic transitions, unfortunately, the necessary data are either relatively imprecise or not available. Because of the need for more and better atomic oscillator strengths, our program was initiated. Through beam-foil spectroscopy, meanlives of ultraviolet atomic transitions are studied. In this technique, a nearly isotopically pure ion beam of the desired element is accelerated. The beam passes through a thin carbon foil (2 mg/cu cm), where neutralization, ionization, and excitation take place. The dominant process depends on the energy of the beam. Upon exiting the foil, the decay of excited states is monitored via single-photon-counting techniques. The resulting decay curve yields a meanlife. The oscillator strength is easily obtained from the meanlife when no other decay channels are presented. When other channels are present, additional measurements or theoretical calculations are performed in order to extract an oscillator strength. During the past year, three atomic systems have been studied experimentally and/or theoretically; they are Ar, I, Cl I, and N II. The results for the first two are important for studies of interstellar space, while the work on N II bears on processes occurring in planetary atmospheres.

Federman, Steven R.↗
NASA NTRS1976

Neutral-atom electron binding energies from relaxed-orbital relativistic Hartree-Fock-Slater calculations for Z between 2 and 106

Electron binding energies in neutral atoms have been calculated relativistically, with the requirement of complete relaxation. Hartree-Fock-Slater wave functions served as zeroth-order eigenfunctions to compute the expectation of the total Hamiltonian. A first-order correction to the local approximation was thus included. Quantum-electrodynamic corrections were made. For all elements with atomic numbers ranging from 2 to 106, the following quantities are listed: total energies, electron kinetic energies, electron-nucleus potential energies, electron-electron potential energies consisting of electrostatic and Breit interaction (magnetic and retardation) terms, and vacuum polarization energies. Binding energies including relaxation are listed for all electrons in all atoms over the indicated range of atomic numbers. A self-energy correction is included for the 1s, 2s, and 2p(1/2) levels. Results for selected atoms are compared with energies calculated by other methods and with experimental values.

Huang, K.-N.↗
DOE OSTI2022

A Review of Scalable Hexagonal Boron Nitride ( h -BN) Synthesis for Present and Future Applications

Hexagonal boron nitride (h-BN) is a layered inorganic synthetic crystal exhibiting high temperature stability and high thermal conductivity. As a ceramic material it has been widely used for thermal management, heat shielding, lubrication, and as a filler material for structural composites. Recent scientific advances in isolating atomically thin monolayers from layered van der Waals crystals to study their unique properties has propelled research interest in mono/few layered h-BN as a wide bandgap insulating support for nanoscale electronics, tunnel barriers, communications, neutron detectors, optics, sensing, novel separations, quantum emission from defects, among others. Realizing these futuristic applications hinges on scalable cost-effective high-quality h-BN synthesis. Here, in this work, the authors review scalable approaches of high-quality mono/multilayer h-BN synthesis, discuss the challenges and opportunities for each method, and contextualize their relevance to emerging applications. Maintaining a stoichiometric balance B:N = 1 as the atoms incorporate into the growing layered crystal and maintaining stacking order between layers during multi-layer synthesis emerge as some of the main challenges for h-BN synthesis and the development of processes to address these aspects can inform and guide the synthesis of other layered materials with more than one constituent element. Finally, the authors contextualize h-BN synthesis efforts along with quality requirements for emerging applications via a technological roadmap.

2D materials↗