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All sourcesNASA NTRSDOE OSTI
NASA NTRS2001

Software Package Completed for Alloy Design at the Atomic Level

As a result of a multidisciplinary effort involving solid-state physics, quantum mechanics, and materials and surface science, the first version of a software package dedicated to the atomistic analysis of multicomponent systems was recently completed. Based on the BFS (Bozzolo, Ferrante, and Smith) method for the calculation of alloy and surface energetics, this package includes modules devoted to the analysis of many essential features that characterize any given alloy or surface system, including (1) surface structure analysis, (2) surface segregation, (3) surface alloying, (4) bulk crystalline material properties and atomic defect structures, and (5) thermal processes that allow us to perform phase diagram calculations. All the modules of this Alloy Design Workbench 1.0 (ADW 1.0) are designed to run in PC and workstation environments, and their operation and performance are substantially linked to the needs of the user and the specific application.

Bozzolo, Guillermo H.↗
NASA NTRS1996

Two-Photon Ghost Image and Interference-Diffraction

One of the most surprising consequences of quantum mechanics is entanglement of two or more distance particles. The two-particle entangled state was mathematically formulated by Schrodinger. Based on this unusual quantum behavior, EPR defined their 'physical reality' and then asked the question: 'Can Quantum-Mechanical Description of Physical Reality Be Considered Complete?' One may not appreciate EPR's criterion of physical reality and insist that 'no elementary quantum phenomenon is a phenomenon until it is a recorded phenomenon'. Optical spontaneous parametric down conversion (SPDC) is the most effective mechanism to generate an EPR type entangled two-photon state. In SPDC, an optical beam, called the pump, is incident on a birefringent crystal. The pump is intense enough so that nonlinear effects lead to the conversion of pump photons into pairs of photons, historically called signal and idler. Technically, the SPDC is said to be type-1 or type-2, depending on whether the signal and idler beams have parallel or orthogonal polarization. The SPDC conversion efficiency is typically on the order of 10(exp -9) to 10(exp -11), depending on the SPDC nonlinear material. The signal and idler intensities are extremely low, only single photon detection devices can register them. The quantum entanglement nature of SPDC has been demonstrated in EPR-Bohm experiments and Bell's inequality measurements. The following two experiments were recently performed in our laboratory, which are more closely related to the original 1935 EPR gedankenezperiment. The first experiment is a two-photon optical imaging type experiment, which has been named 'ghost image' by the physics community. The signal and idler beams of SPDC are sent in different directions, so that the detection of the signal and idler photons can be performed by two distant photon counting detectors. An aperture object (mask) is placed in front of the signal photon detector and illuminated by the signal beam through a convex lens. Surprisingly, an image of this aperture is observed in the idler beam, by scanning the idler photon detector in the transverse plane of the idler beam, if we are sure that the idler photon detector 'catches' the 'twin brother' of the signal, which can be easily performed by a coincidence measurement. This effect is even more striking when we found that the object-lens-image relationship satisfies the Gaussian thin lens equation. The second experiment demonstrates two-photon 'ghost' interference-diffraction. The experimental set up is similar to the image experiment, except that rather than a lens and an aperture it is a Young's double-slit (or a single-slit) inserted into the path of the signal beam. We could not find any interference (or diffraction) pattern behind the slit. Surprisingly, an interference (or diffraction) pattern is observed when scanning the detector in the idler beam, if we are sure that the idler photon detector 'catches' the 'twin brother' of the signal.

Shih, Y. H.↗
NASA NTRS1993

Deformation of supersymmetric and conformal quantum mechanics through affine transformations

Affine transformations (dilatations and translations) are used to define a deformation of one-dimensional N = 2 supersymmetric quantum mechanics. Resulting physical systems do not have conserved charges and degeneracies in the spectra. Instead, superpartner Hamiltonians are q-isospectral, i.e. the spectrum of one can be obtained from another (with possible exception of the lowest level) by q(sup 2)-factor scaling. This construction allows easily to rederive a special self-similar potential found by Shabat and to show that for the latter a q-deformed harmonic oscillator algebra of Biedenharn and Macfarlane serves as the spectrum generating algebra. A general class of potentials related to the quantum conformal algebra su(sub q)(1,1) is described. Further possibilities for q-deformation of known solvable potentials are outlined.

Spiridonov, Vyacheslav↗
NASA NTRS1998

Fifth International Conference on Squeezed States and Uncertainty Relations

The Fifth International Conference on Squeezed States and Uncertainty Relations was held at Balatonfured, Hungary, on 27-31 May 1997. This series was initiated in 1991 at the College Park Campus of the University of Maryland as the Workshop on Squeezed States and Uncertainty Relations. The scientific purpose of this series was to discuss squeezed states of light, but in recent years the scope is becoming broad enough to include studies of uncertainty relations and squeeze transformations in all branches of physics including quantum optics and foundations of quantum mechanics. Quantum optics will continue playing the pivotal role in the future, but the future meetings will include all branches of physics where squeeze transformations are basic. As the meeting attracted more participants and started covering more diversified subjects, the fourth meeting was called an international conference. The Fourth International Conference on Squeezed States and Uncertainty Relations was held in 1995 was hosted by Shanxi University in Taiyuan, China. The fifth meeting of this series, which was held at Balatonfured, Hungary, was also supported by the IUPAP. In 1999, the Sixth International Conference will be hosted by the University of Naples in 1999. The meeting will take place in Ravello near Naples.

Han, D.↗
NASA NTRS1996

Fourth International Conference on Squeezed States and Uncertainty Relations

The fourth International Conference on Squeezed States and Uncertainty Relations was held at Shanxi University, Taiyuan, Shanxi, China, on June 5 - 9, 1995. This conference was jointly organized by Shanxi University, the University of Maryland (U.S.A.), and the Lebedev Physical Institute (Russia). The first meeting of this series was called the Workshop on Squeezed States and Uncertainty Relations, and was held in 1991 at College Park, Maryland. The second and third meetings in this series were hosted in 1992 by the Lebedev Institute in Moscow, and in 1993 by the University of Maryland Baltimore County, respectively. The scientific purpose of this series was initially to discuss squeezed states of light, but in recent years, the scope is becoming broad enough to include studies of uncertainty relations and squeeze transformations in all branches of physics, including, of course, quantum optics and foundations of quantum mechanics. Quantum optics will continue playing the pivotal role in the future, but the future meetings will include all branches of physics where squeeze transformations are basic transformation. This transition took place at the fourth meeting of this series held at Shanxi University in 1995. The fifth meeting in this series will be held in Budapest (Hungary) in 1997, and the principal organizer will be Jozsef Janszky of the Laboratory of Crystal Physics, P.O. Box 132, H-1052. Budapest, Hungary.

Han, D.↗
NASA NTRS1993

Analytic Theory and Control of the Motion of Spinning Rigid Bodies

Numerical simulations are often resorted to, in order to understand the attitude response and control characteristics of a rigid body. However, this approach in performing sensitivity and/or error analyses may be prohibitively expensive and time consuming, especially when a large number of problem parameters are involved. Thus, there is an important role for analytical models in obtaining an understanding of the complex dynamical behavior. In this dissertation, new analytic solutions are derived for the complete attitude motion of spinning rigid bodies, under minimal assumptions. Hence, we obtain the most general solutions reported in the literature so far. Specifically, large external torques and large asymmetries are included in the problem statement. Moreover, problems involving large angular excursions are treated in detail. A new tractable formulation of the kinematics is introduced which proves to be extremely helpful in the search for analytic solutions of the attitude history of such kinds of problems. The main utility of the new formulation becomes apparent however, when searching for feedback control laws for stabilization and/or reorientation of spinning spacecraft. This is an inherently nonlinear problem, where standard linear control techniques fail. We derive a class of control laws for spin axis stabilization of symmetric spacecraft using only two pairs of gas jet actuators. Practically, this could correspond to a spacecraft operating in failure mode, for example. Theoretically, it is also an important control problem which, because of its difficulty, has received little, if any, attention in the literature. The proposed control laws are especially simple and elegant. A feedback control law that achieves arbitrary reorientation of the spacecraft is also derived, using ideas from invariant manifold theory. The significance of this research is twofold. First, it provides a deeper understanding of the fundamental behavior of rigid bodies subject to body-fixed torques. Assessment of the analytic solutions reveals that they are very accurate; for symmetric bodies the solutions of Euler's equations of motion are, in fact, exact. Second, the results of this research have a fundamental impact on practical scientific and mechanical applications in terms of the analysis and control of all finite-sized rigid bodies ranging from nanomachines to very large bodies, both man made and natural. After all, Euler's equations of motion apply to all physical bodies, barring only the extreme limits of quantum mechanics and relativity.

Tsiotras, Panagiotis↗
NASA NTRSDate not supplied

Quantum Mechanical Simulations of Dynamics of Electronic Excitations in Low-Dimensional Photovoltaics Materials

Dynamics of electronically excited states including exciton generation and relaxation, exciton-exciton interaction, and charge/energy transfer and transport, are critical to understanding and optimizing photovoltaic materials. Although considerable progress has been made, accurate experimental characterization of such crucial dynamics remains extremely challenging, especially in low-dimensional materials. In this talk, I will discuss how the advancement of quantum mechanical simulations of the dynamics of electronic excitations can reveal the physical mechanisms hindering or improving solar energy harvest. Specifically, we find that surface dangling-bond defects on silicon quantum dots cause rapid charge recombination and low carrier mobility in the inorganic-organic PV cells. Although small quantum dots are essentially free of defects, their optical gaps are too large. To solve this issue, a full-spectrum-light-absorption scheme is computationally designed, taking advantage of complexity and flexibility of low-dimensional materials consisting of different characteristics and dimensions. In this scheme the multifunctional ligands are used to (1) passivate against oxidation, (2) facilitate interfacial charge transfer, and (3) improve both charge transport and optical absorption. A joint theoretical and experimental study has demonstrated the feasibility of this approach. Finally, I will briefly talk about how this scheme and the well-tested quantum mechanical simulations can be employed to help improve energy-conversion efficiency in perovskite photovoltaics including perovskite-based tandem cells.

Zhigang Wu↗
NASA NTRS2005

The Vision of Human Spaceflight

First, we live in a world where change is the norm, not the exception. The scientific revolution springing from quantum mechanics yielded new understanding of solid state physics leading to stunning advances in computation, communication, and transportation. Two World Wars and one Cold War introduced massive governmental investment in research and development. The unusual pragmatic and classless entrepreneurship of U.S. society promoted commercialization and innovative marketing of new technology. As a result, the 20th Century experienced a constantly accelerating culture of change. Those societies that accepted and embraced the new capabilities dominated commercially and militarily; those that did not fell behind. I remember when there was no color television, when there were no personal computers, when there was no email, when there was no World Wide Web, when there were no cell phones. Now many of us cannot live without these things. Change has become the measure of success. Our children anticipate the future and do not expect it to look like the past. Secondly, our elementary school students are fascinated by dinosaurs, ghosts, and space. Astronauts create excitement. None question that humans will be in space in their future. They see it every week, even every day, in stories on television. To be an astronaut is considered a legitimate ambition. They see space travel to be an adventure just as our grandparents saw exploring Africa or the polar regions to be an adventure into the unknown. Third, we live in a time when our understanding of the space environment makes us realize that the existence of our species is one large impact away from extinction. We understand that our population explosion is changing our home planet in fundamental ways and that wars over terrestrial resources may be less than two generations away. We feel more connected to our space neighborhood than ever before. Many nations of the world are looking outward toward our Moon in an unprecedented way. A lunar space mission will be launched from somewhere every year for the next decade, at least.

Mendell, Wendell↗
NASA NTRSDate not supplied

Predicting Melt Properties Using Atomistic Simulations With A Highly Accurate Physically Informed Neural Network Interatomic Potential

The use of a recently developed machine learning (ML) interatomic potential for molecular dynamics simulations of aluminum melt properties will be presented. Such properties are critical for process modeling in additive manufacturing, including the melt pool size, solidification, and formation of solidification microstructures. Direct first-principles modeling of these processes is computationally prohibitive whereas simulations employing ML potentials combine the high accuracy of quantum-mechanical methods with high computational speeds. The physically-informed neural network (PINN) method used herein, integrates a high-dimensional regression implemented by an artificial neural network with a physics-based bond-order interatomic potential. PINN potentials can accurately reproduce many properties of aluminum in both crystalline-solid and liquid phases. We examine the accuracy of a PINN Al potential in predicting the density, self-diffusivity, viscosity, and the tension of the liquid surface and liquid-solid interfaces. Comparison with experimental data and ab initio molecular dynamics calculations shows very good agreement for all properties tested.

molecular dynamics↗
NASA NTRS1993

How to squeeze high quantum efficiency and high time resolution out of a SPAD

We address the issue whether Single-Photon Avalanche Diodes (SPADs) can be suitably designed to achieve a trade-off between quantum efficiency and time resolution performance. We briefly recall the physical mechanisms setting the time resolution of avalanche photodiodes operated in single-photon counting, and we give some criteria for the design of SPADs with a quantum efficiency better than l0 percent at 1064 nm together with a time resolution below 50 ps rms.

Lacaita, A.↗