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At least 433 records · Page 24

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DOE OSTI2020

Microscopic force driving the photoinduced ultrafast phase transition: Time-dependent density functional theory simulations of IrTe 2

Photoinduced phase transitions can have complex and intriguing behaviors more than material ground-state dynamics. Understanding the underlying mechanism can help us to design new ways to manipulate the materials. A variety of mechanisms has been proposed to explain the photoinduced phase transitions of IrTe 2 , but a consensus has yet to be reached. Here, we study the photo-induced phase transitions of IrTe 2 by performing the real-time time-dependent density functional theory (rt-TDDFT) simulations in combination with the occupation constrained DFT method. We reveal that the microscopic driving force for the photo-induced phase transitions arises from the tendency to lower the energy levels occupied by the excited carriers, through the increase or decrease of the associated atomic pair distances, depending on whether the newly occupied states are antibonding or bonding states, respectively. The geometric constraints between different bonds represented by the Poisson ratio can bring together different tendencies from different atomic pairs, thus forming a complex intriguing dynamic picture depending on the intensity of the excitation. Furthermore, we also find that phonons don't play a primary role, but can assist the phase transition. These findings imply that one can control the structural phase transitions by selectively exciting photocarriers into designated atomic states using appropriate photon sources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1994

What is the Structure of FeC5H6(+)?

Calculations performed using both density functional theory (DFT) and the modified coupled-pair functional (MCPF) approach show that FeC5H6(+) is more stable than HFeC5H5(+) by about 10 kcal/mol. The ground state of FeC5H6(+) is a quartet state derived from the 3d(sup 7) occupation of Fe+. For HFeC5H6(+), the MCPF 5 approach yields a sextet ground state while DFT yields a quartet; however, these two states are close in energy at both levels of theory.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1990

Ground impingement of supersonic jets from nozzles with various exit geometries

Aerodynamc and acoustic measurements of single and twin free and impinging jets were made for circular convergent and CD nozzles, rectangular CD nozzles, and D-shaped convergent nozzles. Measured shock cell lengths and screech tone frequencies compare well with existing theory. Noise due to jet impingement correlates on the basis of the nozzle-to-ground distance relative to the free jet shock structure, with the highest sound pressure levels generally due to jet impingement tones. All nozzle types experienced near-field OASPL of 160 dB at some nozzle-to-ground distances, including the CD nozzles operating at their design pressure. The effect of the second jet was to sometimes increase levels due to twin jet resonance and at other times reduce levels due either to suppression of the screech/impingement feedback process or more simply by acoustic interference of the noise produced by the two jets.

Norum, Thomas D.↗

DOE OSTI2020

Dissertation Proposal: Innovations in Pulsed Power and Plasma Science Theory Simulation and Experiment

Pulsed power and plasma physics are topics of great study at both Sandia National Laboratories (SNL or Sandia) and the University of New Mexico (UNM). The goal of this research is to further knowledge and understanding of these fields using the resources of both SNL and UNM in three ways. The first way is through the comprehension, application, and testing of theory. Reading and analytically deriving theoretical solutions of problems both real-world and simplified will allow for a fresh perspective and the furthering of the theory. One such theory is Ottinger's generalized theory for voltage measurement in magnetically insulated transmission lines (MITLs). By working through the math, a deeper understanding of the theory is gained from which one may add more physically accurate and/or more detailed physics into the theory. Additionally, understanding the theory lays a good foundation from which one can analyze, test, and compare results to the theory in the following two ways that will advance the fields of pulsed power and plasma physics. The second way is through the modeling and simulation of real-world and simplified problems that utilize and test the afore mentioned theories. Theory can be applied to a simulation domain by using the unstructured time-domain electromagnetic (UTDEM) codes EMPHASIS and EMPIRE as well as the physical modeling software CUBIT, all of which were developed at SNL. Problems such as the modeling and design of the extended MITL on HERMES III, the understanding of space-charge-limited emission from vacuum cathodes, and the interaction between a relativistic electron beam and an ideal gas can all be modeled, simulated, and analyzed with this set of codes. Here the advantage is three-fold. Firstly, theory that describes our understanding of these problems can be put to the test and advanced through iterative simulation and analysis. Secondly, the understanding of these problems will have a positive impact on national security through the advancement of the technological capability of the United States of America. Thirdly, and not unrelated to the prior advantage, is the validation and verification of EMPIRE and EMPHASIS. This segues into the third way, which is through experiment and the comparison of experiment to simulated and theoretical results. Performing experimental comparisons completes the scientific method and grounds all of the work in reality. Being able to physically test theory and simulation is necessary for any real conclusions to be drawn. Another advantage for carrying out experimental work is to advance the physical testing capabilities of SNL. Several systems will be developed and tested through the course of this work that positively impact technological advancement of Sandia National Labs. Lastly, all of the above work will converge to yield a well-rounded perspective that ties the three categories of research together.

42 ENGINEERING↗

DOE OSTI2026

Four ppm measurement of the antihydrogen ground-state hyperfine splitting

The hydrogen atom is a touchstone for the foundations, evolution and frontiers of quantum theory. Key spectral lines of this atom have been determined to remarkable precision. Our research focuses on the study of antihydrogen, the antimatter counterpart of hydrogen. We test fundamental symmetries of nature (such as simultaneous charge conjugation, parity inversion, and time reversal or CPT symmetry) through precision comparisons of these atomic systems. Recent 1S–2S spectroscopic measurements on trapped antihydrogen have achieved relative precisions of parts per trillion. However, the ground-state hyperfine splitting, which is sensitive to the internal structure of the antiproton, has only been measured to 400 parts per million (ppm). Here we report a 4 ppm measurement of the antihydrogen ground-state hyperfine splitting energy a 1S , advancing the state-of-the-art precision by two orders of magnitude. From microwave spectroscopy experiments with roughly 24,000 anti-atoms, we determine ${a}_{1{\rm{S}}}/h=\mathrm{1,420,404.8}\pm 1.1(\mathrm{stat.})\pm 5.6\,(\mathrm{sys.})\,\text{kHz}$ in a 1-T magnetic field, consistent with expectations for hydrogen. At this level, our measurement is sensitive to the internal structure of the antiproton, which contributes at about 40 ppm and is approaching the limit of existing theoretical analyses. The gains we report are the product of marked advances in magnetic trap field control, stabilization and characterization; anti-atom spin-state manipulation; and improved antihydrogen accumulation rate.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2019

Ground States of Crystalline Caps: Generalized Jellium on Curved Space

We study the ground states of crystals on spherical surfaces. Here, these ground states consist of positive disclination defects in structures spanning from flat and weakly curved caps to closed shells. Comparing two continuum theories and one discrete-lattice simulation, we first investigate the transition between defect-free caps to single-disclination ground states and show it to be continuous and symmetry breaking. Further, we show that ground states adopt icosahedral subgroup symmetries across the full range of curvatures, even far from the closure of complete shells. While superficially similar to other models of 2D “jellium” (e.g., superconducting disks and 2D Wigner crystals), the interplay between the free edge of caps and the non-Euclidean geometry of its embedding leads to nontrivial ground state behavior that is without counterpart in planar jellium models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1996

Quantum Cohesion Oscillation of Electron Ground State in Low Temperature Laser Plasma

The development of radically new technological and economically efficient methods for obtaining chemical products and for producing new materials with specific properties requires the study of physical and chemical processes proceeding at temperature of 10(exp 3) to 10(exp 4) K, temperature range of low temperature plasma. In our paper, by means of Wigner matrix of quantum statistical theory, a formula is derived for the energy of quantum coherent oscillation of electron ground state in laser plasma at low temperature. The collective behavior would be important in ion and ion-molecule reactions.

Zhao, Qingxun↗

DOE OSTI2025

Density Functional Tight Binding Insights into Plasmonic Silver–Platinum Nanoparticles and Alloys for Enhanced Photocatalysis

Developing accurate and efficient Slater-Koster (SK) tight-binding parameter sets is essential for quantum plasmonic studies of alloyed metal nanoparticles, as conventional time dependent density functional theory (TD-DFT) calculations are computationally prohibitive for larger clusters. In this work, we develop and validate density functional tight binding (DFTB) parameter sets for both ground state (GS-SK) and excited state (ES-SK) calculations to study the structural, electronic, and optical properties of silver (Ag), platinum (Pt), and Ag–Pt nanoalloys. Our investigation of the ground state properties demonstrates that the GS-SK parameters enable DFTB to closely reproduce the electronic structures of platinum clusters with diverse sizes and geometries – showing qualitative agreement with DFT for density of states (DOS) profiles and energy levels. The ES-SK parameters accurately describe excited-state properties compared to TD-DFT reference calculations, including the broad, featureless absorption profiles of Pt that are dominated by interband transitions. Using the ES-SK parameters within a real-time TD-DFTB framework, we compute size-dependent optical absorption spectra of Ag, Pt and Ag-Pt nanocubes containing up to 1099 atoms (size ∼4.18 nm). A detailed study of Ag–Pt and Pt-Ag core–shell nanoparticles shows quenching of the Ag plasmon resonance even at monolayer coverage for Ag-Pt, but not for Pt-Ag. We also show how to define submonolayer Ag-core Pt-shell cubic structures that have similar optical properties to those generated experimentally for much larger particles, which offers potential for describing plasmon-enhanced photocatalysis. Collectively, the GS-SK and ES-SK parameter sets provide an accurate, computationally efficient approach for modeling the complex optical and electronic behavior of noble–transition metal nanostructures and their alloys.

SPR↗

DOE OSTI2021

Constraining the nonanalytic terms in the isospin-asymmetry expansion of the nuclear equation of state

In this report we examine the properties of the isospin-asymmetry expansion of the nuclear equation of state from chiral two- and three-body forces. We focus on extracting the high-order symmetry energy coefficients that consist of both normal terms (occurring with even powers of the isospin asymmetry) as well as terms involving the logarithm of the isospin asymmetry that are formally nonanalytic around the expansion point of isospin-symmetric nuclear matter. These coefficients are extracted from numerically precise perturbation theory calculations of the equation of state coupled with a new set of finite difference formulas that achieve stability by explicitly removing the effects of higher-order terms in the expansion. We consider contributions to the symmetry energy coefficients from both two- and three-body interactions. It is found that the coefficients of the logarithmic terms are generically larger in magnitude than those of the normal terms from second-order perturbation theory diagrams, but overall the normal terms give larger contributions to the ground state energy. The high-order isospin-asymmetry terms are especially relevant at large densities where they affect the proton fraction in β-equilibrium matter, and in particular we find that at twice saturation density they can reduce the proton fraction by up to 0.02.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1988

Static multipole polarisabilities and second-order Stark shift in francium

The multipole polarizability of the ground state of francium is calculated by utilizing both the variational technique of Davison and the quantum defect theory underlying the Bates-Damgaard method. This approach is also shown to yield reasonable results for other alkali atoms. Second-order Stark shift for the ground state of francium is presented as a function of field strength for possible future experimental comparison.

Khan, F.↗

NASA NTRS2020

Case Study of Using Flocad to Model a Ground Test Station Ln2 Heat Exchanger

This paper presents a case study of using FLOCAD to model the heat transfer and boiling flow behavior of a Liquid Nitrogen (LN2) ground station equipment heat exchanger. The unique aspect of this work is that is one of very few studies documenting the use of FLOCAD in the spacecraft thermal control community. The results of the simulations described herein were used to guide and plan the execution of thermal vacuum testing spacecraft hardware using a ground test heat exchanger such as the one modeled herein. The paper will review the theory of two-phase boiling flow and correlations used by SINDA/FLUINT as well as the terminology and nomenclature used within Thermal Desktop / FLOCAD regarding two-phase boiling flow heat transfer modeling and simulation. Results for using the ground station heat exchanger as a heat sink in a thermal vacuum test set up are shown in order to demonstrate the set-up and execution of a typical FLOCAD model. Results indicate that properly modeling of the two-phase behavior is critical in order to ascertain the time constant associated with the heat exchanger, as well as understanding the temperature distribution across the test equipment and prediction of required LN2 flowrates to be used during testing. The paper is meant to augment the FLOCAD user’s manual and serve as a tutorial for thermal engineers and analysts wishing to learn and apply FLOCAD to industrial problems.

Anderson, Kevin R.↗

NASA NTRS2016

Measurement and Modelling of Multicopter UAS Rotor Blades in Hover

Multicopters are becoming one of the more common and popular type of unmanned aircraft systems (UAS) which have both civilian and military applications. One example being the concept of drone deliveries proposed by the distribution company Amazon [1]. The electrical propulsion is considered to have both faster and easier deliveries and also environmental benefits compared to other vehicles that still use fossil fuel. Other examples include surveillance and just simple entertainment. The reason behind their success is often said to be due to their small size, relatively low cost, simple structure and finally simple usage. With an increase in the UAS market comes challenges in terms of security, as both people and other aircrafts could be harmed if not used correctly. Therefore further studies and regulations are needed to ensure that future use of drones, especially in the civilian and public sectors, are safe and efficient. Thorough research has been done on full scale, man or cargo transporting, helicopters so that most parts of flight and performance are fairly well understood. Yet not much of it have been verified for small multicopters. Until today many studies and research projects have been done on the control systems, navigation and aerodynamics of multicopters. Many of the methods used today for building multicopters involve a process of trial an error of what will work well together, and once that is accomplished some structural analysis of the multicopter bodies might be done to verify that the product will be strong enough and have a decent aerodynamic performance. However, not much has been done on the research of the rotor blades, especially in terms of structural stress analyses and ways to ensure that the commonly used parts are indeed safe and follow safety measures. Some producers claim that their propellers indeed have been tested, but again that usually tends towards simple fluid dynamic analyses and even simpler stress analyses. There is no real deflection measurement of said blades and all theory is today based on the theory developed for full scale helicopters. This report thus intends to highlight the problems that come with blade deflection theory and measurements for multicopters. This thesis starts with the introduction and problem formulation where the grounds for what the report contains are laid out. Then a literature review of the research within the area follows where previous and current research and methods are presented. In the background information and theory relevant to the area are presented. After that the methods and set up of the different experimental and computer simulation approaches are depicted. In the results section the obtained results are presented and compared. Lastly there is a discussion where the results and methods are evaluated and analyzed, followed by the most important conclusions.

Multicopter UAS Rotor Blades↗

DOE OSTI2025

Failure of the large-N expansion in a bosonic tensor model

We study the tensor model generalization of the quantum p-spherical model in the large-N limit. While the tensor model has the same large-N expansion as the disordered quantum p-spherical model, its ground state is superextensive, in contradiction with large-N perturbation theory. Therefore, the large-N expansion of this model catastrophically fails at arbitrarily large-N, without any obvious signal in perturbation theory.

1/N Expansion↗

DOE OSTI2025

Bridging nuclear physics across energy scales: from neutrinoless double-beta decay to high-energy heavy-ion collisions

This paper exemplifies how connecting methods at disparate energy scales can illuminate fundamental questions. By demonstrating that nuclear wave function properties governing rare decay processes also influence collective behavior at extreme temperatures and densities, the authors have opened a new pathway for constraining physics beyond the Standard Model. With multiple ton-scale 0νββ experiments under construction, any method reducing NME uncertainties will directly impact our ability to interpret discoveries or constrain neutrino properties. The general principle—that collective phenomena in high-energy collisions can illuminate subtle features of many-body correlations in the colliding nuclei—may find applications across nuclear and particle physics. Furthermore, this intersection of nuclear structure theory, heavy-ion physics, and fundamental symmetry tests represents fertile ground for future discoveries in modern physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Concepts Relevant for the Kinetic Analysis of Reversible Reaction Systems

The net rate of a reversible chemical reaction is the difference between unidirectional rates of traversal along forward and reverse reaction paths. In a multistep reaction sequence, the forward and reverse trajectories, in general, are not the microscopic reverse of one another; rather, each unidirectional route is comprised of distinct rate-controlling steps, intermediates, and transition states. Consequently, traditional descriptors of rate (e.g., reaction orders) do not reflect intrinsic kinetic information but instead conflate unidirectional contributions determined by (i) the microscopic occurrence of forward/reverse reactions (i.e., unidirectional kinetics) and (ii) the reversibility of reaction (i.e., nonequilibrium thermodynamics). This review aims to provide a comprehensive resource of analytical and conceptual tools which deconvolute the contributions of reaction kinetics and thermodynamics to disambiguate unidirectional reaction trajectories and precisely identify rate- and reversibility-controlling molecular species and steps in reversible reaction systems. The extrication of mechanistic and kinetic information from bidirectional reactions is accomplished through equation-based formalisms (e.g., De Donder relations) grounded in principles of thermodynamics and interpreted in the context of theories of chemical kinetics developed in the past 25 years. Here, the aggregate of mathematical formalisms detailed herein is general to thermochemical and electrochemical reactions and encapsulates a diverse body of scientific literature encompassing chemical physics, thermodynamics, chemical kinetics, catalysis, and kinetic modeling.

42 ENGINEERING↗

DOE OSTI2023

Electronic Structure of Above-Room-Temperature van der Waals Ferromagnet Fe 3 GaTe 2

Fe 3 GaTe 2 , a recently discovered van der Waals ferromagnet, demonstrates intrinsic ferromagnetism above room temperature, necessitating a comprehensive investigation of the microscopic origins of its high Curie temperature ($T$ C ). In this study, we reveal the electronic structure of Fe 3 GaTe 2 in its ferromagnetic ground state using angle-resolved photoemission spectroscopy and density functional theory calculations. Our results establish a consistent correspondence between the measured band structure and theoretical calculations, underscoring the significant contributions of the Heisenberg exchange interaction ($J$ ex ) and magnetic anisotropy energy to the development of the high-$T$ C ferromagnetic ordering in Fe 3 GaTe 2 . Intriguingly, we observe substantial modifications to these crucial driving factors through doping, which we attribute to alterations in multiple spin-splitting bands near the Fermi level. In conclusion, these findings provide valuable insights into the underlying electronic structure and its correlation with the emergence of high-$T$ C ferromagnetic ordering in Fe 3 GaTe 2 .

36 MATERIALS SCIENCE↗

DOE OSTI2024

Electronic structure prediction of multi-million atom systems through uncertainty quantification enabled transfer learning

The ground state electron density — obtainable using Kohn-Sham Density Functional Theory (KS-DFT) simulations — contains a wealth of material information, making its prediction via machine learning (ML) models attractive. However, the computational expense of KS-DFT scales cubically with system size which tends to stymie training data generation, making it difficult to develop quantifiably accurate ML models that are applicable across many scales and system configurations. Here, we address this fundamental challenge by employing transfer learning to leverage the multi-scale nature of the training data, while comprehensively sampling system configurations using thermalization. Our ML models are less reliant on heuristics, and being based on Bayesian neural networks, enable uncertainty quantification. We show that our models incur significantly lower data generation costs while allowing confident — and when verifiable, accurate — predictions for a wide variety of bulk systems well beyond training, including systems with defects, different alloy compositions, and at multi-million-atom scales. Moreover, such predictions can be carried out using only modest computational resources.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

The electronic structure and deexcitation pathways of an isolated metalloporphyrin ion resolved by metal L-edge spectroscopy

The local electronic structure of the metal-active site and the deexcitation pathways of metalloporphyrins are crucial for numerous applications but difficult to access by commonly employed techniques. Here, we applied near-edge X-ray absorption mass spectrometry and quantum-mechanical restricted active space calculations to investigate the electronic structure of the metal-active site of the isolated cobalt(III) protoporphyrin IX cation (CoPPIX+) and its deexcitation pathways upon resonant absorption at the cobalt L-edge. The experiments were carried out in the gas phase, thus allowing for control over the chemical state and molecular environment of the metalloporphyrin. The obtained mass spectra reveal that resonant excitations of CoPPIX+ at the cobalt L3-edge lead predominantly to the formation of the intact radical dication and doubly charged fragments through losses of charged and neutral side chains from the macrocycle. The comparison between experiment and theory shows that CoPPIX + is in a 3 A 2g triplet ground state and that competing excitations to metal-centred non-bonding and antibonding σ* molecular orbitals lead to distinct deexcitation pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗