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All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Büttiker probes for dissipative phonon quantum transport in semiconductor nanostructures

Theoretical prediction of phonon transport in modern semiconductor nanodevices requires atomic resolution of device features and quantum transport models covering coherent and incoherent effects. The nonequilibrium Green's function method is known to serve this purpose well but is numerically expensive in simulating incoherent scattering processes. This work extends the efficient Büttiker probe approach widely used in electron transport to phonons and considers salient implications of the method. Different scattering mechanisms such as impurity, boundary, and Umklapp scattering are included, and the method is shown to reproduce the experimental thermal conductivity of bulk Si and Ge over a wide temperature range. Temperature jumps at the lead/device interface are captured in the quasi-ballistic transport regime consistent with results from the Boltzmann transport equation. Results of this method in Si/Ge heterojunctions illustrate the impact of atomic relaxation on the thermal interface conductance and the importance of inelastic scattering to activate high-energy channels for phonon transport. The resultant phonon transport model is capable of predicting the thermal performance in the heterostructure efficiently.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effects of oxygen partial pressure, deposition temperature, and annealing on the optical response of CdS:O thin films as studied by spectroscopic ellipsometry

Ex-situ spectroscopic ellipsometry measurements are made on radio frequency magnetron sputtered oxygenated cadmium sulfide (CdS:O) thin films. Films are deposited onto glass substrates at room temperature and at 270 °C with varying oxygen to total gas flow ratios in the sputtering ambient. Ellipsometric spectra from 0.74 to 5.89 eV are collected before and after annealing at 607 °C to simulate the thermal processes during close-space sublimation of overlying cadmium telluride in that solar cell configuration. Complex dielectric function (ε = ε{sub 1} + iε{sub 2}) spectra are extracted for films as a function of oxygen gas flow ratio, deposition temperature, and post-deposition annealing using a parametric model accounting for critical point transitions and an Urbach tail for sub-band gap absorption. The results suggest an inverse relationship between degree of crystallinity and oxygen gas flow ratio, whereas annealing is shown to increase crystallinity in all samples. Direct band gap energies are determined from the parametric modeling of ε and linear extrapolations of the square of the absorption coefficient. As-deposited samples feature a range of band gap energies whereas annealing is shown to result in gap energies ranging only from 2.40 to 2.45 eV, which is close to typical band gaps for pure cadmium sulfide.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Deformation of contact surfaces in a vacuum interrupter after high-current interruptions

In a high-current interruption, the contact surface in a vacuum interrupter might be severely damaged by constricted vacuum arcs causing a molten area on it. As a result, a protrusion will be initiated by a transient recovery voltage after current zero, enhancing the local electric field and making breakdowns occur easier. The objective of this paper is to simulate the deformation process on the molten area under a high electric field by adopting the finite element method. A time-dependent Electrohydrodynamic model was established, and the liquid-gas interface was tracked by the level-set method. From the results, the liquid metal can be deformed to a Taylor cone if the applied electric field is above a critical value. This value is correlated to the initial geometry of the liquid metal, which increases as the size of the liquid metal decreases. Moreover, the buildup time of a Taylor cone obeys the power law t = k × E{sup −3}, where E is the initial electric field and k is a coefficient related to the material property, indicating a temporal self-similar characteristic. In addition, the influence of temperature has little impact on the deformation but has great impact on electron emission. Finally, the possible reason to initiate a delayed breakdown is associated with the deformation. The breakdown does not occur immediately when the voltage is just applied upon the gap but is postponed to several milliseconds later when the tip is formed on the liquid metal.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Extension of the neutron scatter camera sensitivity to the ~10–200 MeV neutron energy range

The Neutron Scatter Camera (NSC) is a neutron spectrometer and imager that has been developed and improved by the Sandia National Laboratories for several years. Built for special nuclear material searches, the instrument was configured by the design to reconstruct neutron sources within the fission energy range 1–10 MeV. In this work, we present modifications that attempt to extend the NSC sensitivity to neutron energies in the range ~10–200 MeV and discuss the corresponding consequences for the event processing. We present simulation results that manifest important aspects of the NSC response to those intermediate energy neutrons. The simulation results also evidence that the instrument’s spectroscopic capabilities severely deteriorate at those energies, mainly due to the uncertainties in measuring energy, time, and distance between the two neutron scattering interactions. Furthermore, this work is motivated by the need to characterize neutron fluxes at particle accelerators as they may represent important backgrounds for neutrino experiments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Stratification of polymer mixtures in drying droplets: Hydrodynamics and diffusion

In this work, we study the evaporation-induced stratification of a mixture of short and long polymer chains in a drying droplet using molecular simulations. We systematically investigate the effects of hydrodynamic interactions (HI) on this process by comparing hybrid simulations accounting for HI between polymers through the multiparticle collision dynamics technique with free-draining Langevin dynamics simulations neglecting the same. We find that the dried supraparticle morphologies are homogeneous when HI are included but are stratified in core–shell structures (with the short polymers forming the shell) when HI are neglected. The simulation methodology unambiguously attributes this difference to the treatment of the solvent in the two models. We rationalize the presence (or absence) of stratification by measuring phenomenological multicomponent diffusion coefficients for the polymer mixtures. The diffusion coefficients show the importance of not only solvent backflow but also HI between polymers in controlling the dried supraparticle morphology.

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

Sodium tracer measurements of an expanded dense aluminum plasma from e-beam isochoric heating

Spatially and temporally resolved visible absorption spectroscopy is performed on sodium D-lines present as surface contaminants on an expanded dense aluminum plasma plume. An 80-ns FWHM, intense, relativistic electron beam deposits 5.4 J into a 100- μ m-thick Al foil, which isochorically heats and subsequently hydrodynamically expands the material through the warm dense matter state and into a classical-like plasma state, with a coupling parameter of approximately 0.2 and a degeneracy parameter of approximately 270. The Na contamination, carried along with the expanding plume, shows saturated absorption features in the dense Al continuum for λ > 450 nm. X-ray photoelectron spectroscopy and laser-induced breakdown spectroscopy confirm Na is a surface contaminant with an atomic concentration of ~ 0.1 % when interrogating identical foil samples. Additioanlly, a spectroscopic-quality radiation transport model is used to post-process 2D hydrodynamic simulations to interpret the plasma conditions based on the measured Na 3p-3s doublet line profiles. A sodium number density of 3 × 10 15 cm -3 best matches the experimental spectra, which originate from a dense surface plasma with n e = 3.0 ± 0.8 × 10 18 cm -3 .

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Development and testing of a solar flux heating freeze recovery system for molten salt parabolic troughs

A major obstacle preventing commercialization of molten salt parabolic trough plants is freeze protection and recovery of the solar field. One of the most common nitrate salt compositions under consideration allows for solar field outlet temperatures up to 565°C and begins solidifying above 240°C. Using molten salt directly in the solar field can significantly reduce thermal energy storage costs and the higher temperature compared to oil heat transfer fluids can power a more efficient power cycle, but the very high freezing point is cause for concern. This work builds on a previous modeling effort investigating different methods for melting Solar Salt frozen in the solar field, which suggested the viability of a novel solar heating method to lower costs of the freeze protection system. In this work higher fidelity models are developed to better investigate the melting process with a more detailed 3D geometry which includes the insulated bellows. The thermal-fluid model of the melting process is updated to include temperature dependent density and data for solid phase properties. In addition, a finite element model is developed to resolve thermal stresses at the point with highest thermal gradients. Results with the new model confirm the viability of using controllable solar flux heating to thaw salt frozen in the solar field without damaging the receiver; however, the presence of non-illuminated sections significantly slows down the melting process. Solar heating simulations with pauses off-sun of 120 and 60 s require 18.5 and 11.9 h to melt salt from a night-time temperature of 10°C with 1000 W m2 DNI, which results in maximum thermal stresses of 48.2 and 53.5 MPa, respectively. Adding 150 W m−1 to the solar heating simulation with a 60 s pause off-sun decreases both the melt time and thermal stresses due to the more uniform heating, suggesting a combined heating method may be the best option.

14 SOLAR ENERGY↗
DOE OSTI2025

Numerical design considerations for vapor transport deposition of metal-halide perovskite thin films

While metal-halide perovskites (MHPs) offer high efficiency and potential application in single junction and tandem solar cells, challenges remain in translating solution-based methods to commercial-scale production. Vapor transport deposition (VTD) offers advantages such as precise control over film composition and purity, as well as the possibility of achieving high thin film deposition rates for scale-up. In this work, a numerical model is developed to simulate the deposition process, analyzing the impact of parameters including source material temperature, carrier gas and dilution gas flow rates, and chamber pressure to optimize deposition rates and film uniformity. Geometrical parameters, such as throw distance, are also found to significantly affect rate and uniformity. Furthermore, the modeling results presented here offer valuable insight for improving the scalability of VTD for the processing of metal-halide perovskites.

Chemical vapor deposition↗
DOE OSTI2025

Ionization dynamics of intense laser-produced argon plasmas revealed by NLTE modeling

The ionization dynamics and transient behavior of under-dense plasma irradiated by an intense laser are investigated. We report two significant effects in the ionization behavior: (1) a surprisingly large delay in ionization response and (2) a stepwise ionization process which involves collisional and laser-driven photoionization (LDP) processes. Ionization induced by intense lasers can exhibit delayed responses due to rapid changes in conditions, particularly when atomic transition processes occur more slowly than the relevant time scales. Furthermore, modeling reveals that the two-step ionization process—collisional excitation followed by LDP—plays an important role in this ionization delay, with collisional excitation acting as the bottleneck. Even low-energy photons (∼3.5 eV) can predominantly ionize plasmas, challenging the conventional belief that such energies are insufficient to overcome the binding energy of bound electrons. These findings underscore the necessity of including such processes into plasma simulations for various laser-plasma experiments.

Collisional excitation↗
DOE OSTI2025

Weighted active space protocol for multireference machine-learned potentials

Multireference methods such as multiconfiguration pair-density functional theory accurately capture electronic correlation in systems with strong multiconfigurational character, but their cost precludes direct use in molecular dynamics. Combining these methods with machine-learned interatomic potentials (MLPs) can extend their reach. However, the sensitivity of multireference calculations to the choice of the active space complicates the consistent evaluation of energies and gradients across structurally diverse nuclear configurations. To overcome this limitation, we introduce the weighted active space protocol (WASP), a systematic approach to assign a consistent active space for a given system across uncorrelated configurations. By integrating WASP with MLPs and enhanced sampling techniques, we propose a data-efficient active learning cycle that enables the training of an MLP on multireference data. We demonstrated the approach on the TiC + -catalyzed C–H activation of methane, a reaction that poses challenges for Kohn–Sham density functional theory due to its significant multireference character. This framework enables accurate and efficient modeling of catalytic dynamics, establishing a paradigm for simulating complex reactive processes beyond the limits of conventional electronic-structure methods.

enhanced sampling↗
DOE OSTI2012

DYNAMIC COUPLING OF CONVECTIVE FLOWS AND MAGNETIC FIELD DURING FLUX EMERGENCE

We simulate the buoyant rise of a magnetic flux rope from the solar convection zone into the corona to better understand the energetic coupling of the solar interior to the corona. The magnetohydrodynamic model addresses the physics of radiative cooling, coronal heating, and ionization, which allow us to produce a more realistic model of the solar atmosphere. The simulation illustrates the process by which magnetic flux emerges at the photosphere and coalesces to form two large concentrations of opposite polarities. We find that the large-scale convective motion in the convection zone is critical to form and maintain sunspots, while the horizontal converging flows in the near-surface layer prevent the concentrated polarities from separating. The footpoints of the sunspots in the convection zone exhibit a coherent rotation motion, resulting in the increasing helicity of the coronal field. Here, the local configuration of the convection causes the convergence of opposite polarities of magnetic flux with a shearing flow along the polarity inversion line. During the rising of the flux rope, the magnetic energy is first injected through the photosphere by the emergence, followed by energy transport by horizontal flows, after which the energy is subducted back to the convection zone by the submerging flows.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

THE EFFECT OF BROADBAND SOFT X-RAYS IN SO{sub 2}-CONTAINING ICES: IMPLICATIONS ON THE PHOTOCHEMISTRY OF ICES TOWARD YOUNG STELLAR OBJECTS

We investigate the effects produced mainly by broadband soft X-rays up to 2 keV (plus fast (∼keV) photoelectrons and low-energy (∼eV) induced secondary electrons) in the ice mixtures containing H{sub 2}O:CO{sub 2}:NH{sub 3}:SO{sub 2} (10:1:1:1) at two different temperatures (50 and 90 K). The experiments are an attempt to simulate the photochemical processes induced by energetic photons in SO{sub 2}-containing ices present in cold environments in the ices surrounding young stellar objects (YSO) and in molecular clouds in the vicinity of star-forming regions, which are largely illuminated by soft X-rays. The measurements were performed using a high-vacuum portable chamber from the Laboratório de Astroquímica e Astrobiologia (LASA/UNIVAP) coupled to the spherical grating monochromator beamline at the Brazilian Synchrotron Light Source (LNLS) in Campinas, Brazil. In situ analyses were performed by a Fourier transform infrared spectrometer. Sample processing revealed the formation of several organic molecules, including nitriles, acids, and other compounds such as H{sub 2}O{sub 2}, H{sub 3}O{sup +}, SO{sub 3}, CO, and OCN{sup −}. The dissociation cross section of parental species was on the order of (2–7) × 10{sup −18} cm{sup 2}. The ice temperature does not seem to affect the stability of SO{sub 2} in the presence of X-rays. Formation cross sections of new species produced were also determined. Molecular half-lives at ices toward YSOs due to the presence of incoming soft X-rays were estimated. The low values obtained employing two different models of the radiation field of YSOs (TW Hydra and typical T-Tauri star) reinforce that soft X-rays are indeed a very efficient source of molecular dissociation in such environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A NARROW SHORT-DURATION GRB JET FROM A WIDE CENTRAL ENGINE

We use two-dimensional relativistic hydrodynamic numerical calculations to show that highly collimated relativistic jets can be produced in neutron star merger models of short-duration gamma-ray bursts (GRBs) without the need for a highly directed engine or a large net magnetic flux. Even a hydrodynamic engine generating a very wide sustained outflow on small scales can, in principle, produce a highly collimated relativistic jet, facilitated by a dense surrounding medium that provides a cocoon surrounding the jet core. An oblate geometry to the surrounding gas significantly enhances the collimation process. Previous numerical simulations have shown that the merger of two neutron stars produces an oblate, expanding cloud of dynamical ejecta. We show that this gas can efficiently collimate the central engine power much like the surrounding star does in long-duration GRB models. For typical short-duration GRB central engine parameters, we find jets with opening angles of an order of 10° in which a large fraction of the total outflow power of the central engine resides in highly relativistic material. These results predict large differences in the opening angles of outflows from binary neutron star mergers versus neutron star–black hole mergers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Collision Energy Dependence of Defect Formation in Graphene

Molecular dynamics simulations are performed using an empirical potential to simulate the collision process of an energetic carbon atom hitting a graphene sheet. According to the different impact locations within the graphene sheet, the incident threshold energies of different defects caused by the collision are determined to be 22 eV for a single vacancy, 36 eV for a divacancy, 60 eV for a Stone-Wales defect, and 65 eV for a hexavacancy. Study of the evolution and stability of the defects formed by these collisions suggests that the single vacancy reconstructs into a pentagon pair and the divacancy transforms into a pentagon-octagon-pentagon configuration. The displacement threshold energy in graphene is investigated by using the dynamical method, and a reasonable value 22.42 eV is clarified by eliminating the heating effect induced by the collision.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A self-consistent hybrid model of kinetic striations in low-current argon discharges

A self-consistent hybrid model of standing and moving striations was developed for low-current DC discharges in noble gases. We introduced the concept of surface diffusion in phase space ( r , u ) (where u denotes the electron kinetic energy) described by a tensor diffusion in the nonlocal Fokker–Planck kinetic equation for electrons in the collisional plasma. Electrons diffuse along surfaces of constant total energy ε = u - eφ ( r ) between energy jumps in inelastic collisions with atoms. Numerical solutions of the 1d1u kinetic equation for electrons were obtained by two methods and coupled to ion transport and Poisson solver. We studied the dynamics of striation formation in Townsend and glow discharges in argon gas at low discharge currents using a two-level excitation-ionization model and a ‘full-chemistry’ model, which includes stepwise and Penning ionization. Standing striations appeared in Townsend and glow discharges at low currents, and moving striations were obtained for the discharge currents exceeding a critical value. These waves originate at the anode and propagate towards the cathode. We have seen two types of moving striations with the two-level and full-chemistry models, which resemble the s and p striations previously observed in the experiments. Simulations indicate that processes in the anode region could control moving striations in the positive column plasma. The developed model helps clarify the nature of standing and moving striations in DC discharges of noble gases at low discharge currents and low gas pressures.

Physics↗
DOE OSTI2020

Vectorization techniques for probability distribution functions using VecCore

Probability distribution functions (PDFs) are very used in modeling random processes and physics simulations. Improving the performance of algorithms that generate many random numbers under complex PDFs is often a very challenging task when methods as direct functions are not available. In this work we present general strategies on how to vectorize some PDFs using VecCore library. We show the results for the Exponential, Gaussian, discrete Poisson and Gamma probability distributions.

Chaparro Amaro, Oscar R.↗
DOE OSTI2020

Detector and Physics Performance at a Muon Collider

A muon collider represents the ideal machine to reach very high center-of-mass energies and luminosities by colliding elementary particles. This is the result of the low level of beamstrahlung and synchrotron radiation compared to linear or circular electron-positron colliders. In contrast with other lepton machines, the design of a detector for a multi-TeV muon collider requires detailed knowledge of the interaction region due to the significant backgrounds created by muon beam decays in the collider ring. The physics reach can be properly evaluated only when the detector performance in such an environment is determined. In this work, the backgrounds generated by muon beams of 750 GeV are characterized and the performance of the tracking system and the calorimeter detector is illustrated. Solutions to minimize the effect of the beam-induced backgrounds are discussed and applied to obtain track and jet reconstruction performance. The μ + μ – → $Hν\bar{ν} → b\bar{b} ν\bar{ν}$ process is fully simulated and reconstructed to demonstrate that physics measurements are possible in this harsh environment. The measurement precision for the Higgs boson coupling to $b\bar{b}$ is evaluated for $\sqrt{s}$=1.5, 3, and 10 TeV and compared to other proposed machines.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

The impacts of permafrost thaw on land-atmosphere greenhouse gas exchange

Permafrost thaw and the subsequent mobilization of carbon stored in previously frozen soil organic matter (SOM) would be a strong positive feedback to climate1. As the northern permafrost region experiences double the rate of warming as the rest of the Earth2, the vast amount of carbon in permafrost soils3 is vulnerable to thaw, decomposition and release as atmospheric greenhouse gases (GHG). Here, we employ a process-based model simulation experiment to assess the net effect of this so-called permafrost carbon feedback (PCF) in recent decades. Results show a wide-spread increase in the depth to permafrost between 1990 and 2006, with simulated active layer thickness (ALT) capturing the mean and spatial variability of the observational data. Analysis of the simulation experiment provides an estimate of a 2.8 mm/yr increase in permafrost depth, which translates to 281 TgC/yr thawed from previously frozen SOM. Overall, we estimate a net GHG forcing of 534 MtCO2eq/yr directly tied to ALT dynamics, while accounting for CO2 (562 MtCO2eq/yr) and CH4 (52 MtCO2eq/yr) release as well as CO2 uptake by vegetation (-80 MtCO2eq/yr). This net forcing represents a significant factor in the estimated 640 MtCO2eq/yr pan-arctic GHG source4, and an additional 6.9% contribution on top of the combined 7792 MtCO2eq/yr fossil fuel emissions from the eight Arctic nations over this time period5.

carbon↗