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This software contains a routine for active sampling of a DFT-generated dataset for training a neural network potential (SchNet). Major updates to the base SchNet code are also included to accommodate large systems (100s of atoms). We also provide code to apply the neural network potential in dynamic shear simulations.
Integrated photonics operating at visible-near-infrared (VNIR) wavelengths offer scalable platforms for advancing optical systems for addressing atomic clocks, sensors, and quantum computers. The complexity of free-space control optics causes limited addressability of atoms and ions, and this remains an impediment on scalability and cost. Networks of Mach-Zehnder interferometers can overcome challenges in addressing atoms by providing high-bandwidth electro-optic control of multiple output beams. Here, we demonstrate a VNIR Mach-Zehnder interferometer on lithium niobate on sapphire with a CMOS voltage-level compatible full-swing voltage of 4.2 V and an electro-optic bandwidth of 2.7 GHz occupying only 0.35 mm 2 . Our waveguides exhibit 1.6 dB/cm propagation loss and our microring resonators have intrinsic quality factors of 4.4 × 10 5 . This specialized platform for VNIR integrated photonics can open new avenues for addressing large arrays of qubits with high precision and negligible cross-talk.
This Final Technical Report briefly summarizes the achievements during the lifetime of our DOE BES grant DE-FG02-97ER45623. The long-term goal of this project has been the development of quantitative theories of the interaction between radiation and matter, with a focus on x-ray spectroscopies. X-ray spectra have long been among the most important probes of atomic-scale structure and properties of matter, ranging from atoms and molecular systems to condensed matter and exotic states. These spectroscopies are widely used in investigations at the major DOE synchrotron x-ray facilities and related centers world-wide. In addition to fundamental theory, a major goal of our project has been the development of computational software that implements the theory for calculations of x-ray spectra of various materials throughout the periodic table. Due to the complex nature of x-ray spectra, quantitative theory is essential for its interpretation. The theory is challenging since it involves excited state electronic structure and many-body correlation effects that go beyond independent particle approximations like DFT or Hartree-Fock. Moreover, the experimental investigations typically involve a broad range of energy, time, and temperature scales, from the UV-Vis to hard x-ray energies of order 10 4 eV, and temperatures T from ambient up to the warm-dense-matter regime where the Fermi energy kBTF is of order a few eV, i.e., temperatures of order 105 Kelvin. This broad range of experimental conditions has fostered many novel theoretical approaches and computational techniques, many of which we have developed systematically over the duration of the grant. In contrast to the traditional wave-function approach of quantum theory and electronic structure methods, our theoretical approach is based on modern Green's function techniques. This approach is better suited for aperiodic structures, excited states, and broad spectral ranges, since it avoids the computational bottlenecks of sum-over-states approaches, as in the Fermi golden rule. This theoretical framework has been incorporated into efficient, user-friendly x-ray spectroscopy software which is now used routinely worldwide to simulate and analyze spectra. These theoretical tools provide an essential complement to synchrotron and next-generation light sources, which are used to investigate complex materials with ever increasing precision. Moreover, the synergism between theory, computation and experiment contributed by our research enhances scientific understanding and creates opportunities for innovations in materials and energy science and in many fields. As documented in this Report, this research grant has been remarkably successful in achieving these goals. In particular, this grant has supported the development of the x-ray spectroscopy software suite known as FEFF (named for an effective scattering amplitude f eff in the theory). The FEFF codes have become one of the premier tools for quantitative simulations of x-ray spectra as documented by many thousands of citations in the Web of Science and Google-Scholar.
Kilovolt ion sputtering - electron beam focusing of cesium ion beam, radiation detection in copper atoms, ultrahigh vacuum system construction, and spectrometer pulse height
Classical cross section for producing specified energy transfer in collision of two particles in laboratory system applied to atomic collision cross sections
Design and construction of stainless steel atomic oxygen beam system for solid surface bombardment
Optimized valence configurations method from generalization of extended Hartree-Fock wavefunctions for intrashell correlations of atomic or molecular systems
High accuracy timing systems using satellite atomic clocks
A subsonic transverse-flow chemical laser has been instrumented to permit measurements of vibration-rotation state populations and laser output spectra under flow conditions typical of present CW hydrogen halide laser operation. Measurements are presented for the F + HI, F + HBr, F + CH4, F + HCl, F + H2, Cl + HI, and Cl + HBr atom-exchange reaction systems. CW operation was found to be characterized by relatively modest departures from Maxwell-Boltzmann vibrational energy distributions at all stages of reaction in contrast to pulsed operation based on similar reactions.
The results of testing an on-line quadrupole gas analyzer system are reported. Gas samples were drawn from the exhaust of a hydrogen-oxygen-nitrogen rocket which simulated the flow composition and dynamics at the combustor exit of a supersonic combustion ramjet engine. System response time of less than 50 milliseconds was demonstrated, with analytical accuracy estimated to be + or - 5 percent. For more complex chemical systems with interfering atom patterns, analysis would be more difficult. A cooled-gas pyrometer probe was evaluated as a total temperature indicator and as the primary mass flow measuring element for the total sample flow rate.
The extended atmosphere of the Jupiter system consists of atoms and ions of heavy elements. This material originates on the satellite Io. Energy is lost from the thermal plasma in collisionally excited optical and ultraviolet emission. The juxtaposition of Earth and spacecraft measurements provide insight concerning the underlying processes of particle transport and energy supply.
A theoretical calculation of a proposed atomic iodine laser system excited by a nuclear-powered photon source is considered. Overall system efficiency of 1.6% is calculated for the KrF fluorescent system and 2.3% for the Ar2F system. Laser power output of about 30 kW is estimated for a laser tube 1.8 cm in diameter and 60 cm long when used with a fast burst reactor. Such systems should easily scale to very high power.
A report is presented of experimental results on picosecond time-resolved photoacoustic measurements of excited-state lifetimes, cross sections, and polarization properties for organic dye molecules in solution, using a new technique in which the total photoacoustic impulse produced by two ultrashort optical pulses with variable time delay between them is detected. The picosecond photoacoustic detection technique reported here appears to be a promising new way to observe weak excited-state cross sections and to perform picosecond lifetime measurements in a large variety of weakly absorbing and/or nonfluorescing atomic and molecular systems.
A model is developed for high magnetic field strength cusped thrusters which results in a single equation describing the thruster performance. Such a simple result is made possible by formulating the model in terms of the average energy expended in producing ions in the discharge plasma and the fraction of these ions that are extracted into the beam. A key feature of the model is that it allows one to calculate the average plasma ion energy cost as a function of the propellant utilization knowing only thruster geometric design parameters and the propellant gas. The model is exercised to indicate the effects on performance resulting from changes in the extracted ion fraction, the quality of the containment of primary electrons, the propellant mass flow rate, the propellant gas and the transparency of the accelerator system to neutral atoms.
An overview of the MSFC atomic oxygen investigations is provided, including descriptions of flight studies, ground-based testing, contractual efforts, and future focus. Summary results of flight experiments on STS-5, STS-8, and STS 41-G are presented. The development of the MSFC Atomic Oxygen Resistive Monitor for the upcoming EOIM-3 (Evaluation of Oxygen Interaction with Materials 3) flight experiment is reviewed. Materials characterization work and ground-based testing are described. Contractual efforts, such as the development of atomic oxygen resistant coatings for the space station, are discussed. Future emphasis is placed on ground-based testing via the development and operation of a state-of-the-art atomic oxygen simulation system and on the continuation of flight studies in support of multi-programs.
A commercially applied silicon oxide coating on Kapton and an alternative material with Si groups on the surface were evaluated for durability with respect to atomic oxygen in both a random plasma and a directed atomic oxygen beam system. It is found that the alternative to Kapton, DuPont 93-1, is not adequately protecting to last 15 years in LEO, the desired operation time of the Space Station Freedom. The coated Kapton is considered to be promising due to the adherence of the coating and lack of extensive tearing at undercut defect sites. Fewer defects in the coating and elimination of long scratches and uncoated areas would substantially improve the durability of this material.
The reaction efficiency of several polymeric materials with thermal-energy (0.04 eV translational energy), ground-state (O3P) oxygen atoms was determined by exposing the materials to a room temperature gas containing a known concentration of atomic oxygen. The reaction efficiency measurements were conducted in two flowing afterglow systems of different configuration. Atomic oxygen concentration measurements, flow, transport and surface dose analysis is presented in this paper. The measured reaction efficiencies of Kapton, Mylar, polyethylene, D4-polyethylene and Tedlar are .001 to .0001 those determined with high-energy ground-state oxygen atoms in low earth orbit or in a high-velocity atom beam. D4-polyethylene exhibits a large kinetic isotope effect with atomic oxygen at thermal but not hyperthermal atom energies.
Investigations were carried out in the following three areas. First, a simulation study was conducted to investigate the early stages of a nucleation and growth mechanism taking place on diamond surfaces. The energetically most favorable binding sites were calculated along with the binding energies for up to three carbon atoms deposited on the planes of a diamond crystal. Secondly, calculations were carried out to analyze energies and structural properties for restructured patterns of the surface of a diamond. Two different model functions, developed recently for carbon, were employed in the calculations. Lastly, a crack propagation process for the graphitic basal plane, was investigated using a molecular dynamics technique. Interactions among carbon atoms in the system were calculated using the Tersoff potential energy function.