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At least 307 records · Page 17

MOCVD Surface Preparation of V-Groove Si for III-V Growth

V-groove nanopatterning of Si substrates has recently demonstrated promise for achieving high-quality III-V-on-Si epitaxy while providing a lower-cost processing route than chemo-mechanical polishing to produce epi-ready planar wafers. A key factor in determining the crystalline quality of III-V buffer layers is the Si surface structure and its chemical composition. Unlike planar Si surfaces, the surfaces of V-grooves prior to growth have not been studied in detail. Here, we study the surface of V-groove Si prepared for GaP nucleation via X-ray photoelectron spectroscopy and low-energy electron diffraction. We identify several pretreatments, using both 830 and 1000 annealing under an As background pressure, as being suitable for deoxidizing and cleaning the V-groove Si surface. The V-groove Si was found to behave similarly to reference Si(0 0 1) and Si(1 1 1) planar samples, demonstrating that in situ techniques such as reflection anisotropy spectroscopy can be used on reference samples to infer the state of the V-groove surface, and indicating that the extensive research on planar Si surfaces can be directly applied to V-grooves.

III-V epitaxy↗

Structural Tolerance Factor Approach to Defect-Resistant I 2 -II-IV-X 4 Semiconductor Design

Recent work on quaternary semiconductors Cu 2 BaSn(S,Se) 4 and Ag 2 BaSnSe 4 for photovoltaic and thermoelectric applications, respectively, has shown the promise of exploring the broader family of defect-resistant I 2 -II-IV-X 4 materials (where I, II, and IV refer to the formal oxidation state of the metal cations and X is a chalcogen anion) with tetrahedrally coordinated I/IV cations and larger II cations (i.e., Sr, Ba, Pb, and Eu) for optoelectronic and energy-related applications. Chemical dissimilarity among the II and I/IV atoms represents an important design motivation because it presents a barrier to antisite formation, which otherwise may act as electronically harmful defects. We herein show how all 31 experimentally reported I 2 -II-IV-X 4 examples (with large II cations and tetrahedrally coordinated smaller I/IV cations), which form within five crystal structure types, are structurally linked. Based on these structural similarities, we derive a set of tolerance factors that serve as descriptors for phase stability within this family. Despite common usage in the well-studied perovskite system, Shannon ionic radii are found to be insufficient for predicting metal–chalcogen bond lengths, pointing to the need for experimentally derived correction factors as part of an empirically driven learning approach to structure prediction. Here, we use the tolerance factors as a predictive tool and demonstrate that four new I 2 -II-IV-X 4 compounds, Ag 2 BaSiS 4 , Ag 2 PbSiS 4 , Cu 2 PbGeS 4 , and Cu 2 SrSiS 4 , can be synthesized in correctly predicted phases. One of these compounds, Ag 2 PbSiS 4 , shows potentially promising optoelectronic properties for photovoltaic applications.

36 MATERIALS SCIENCE↗

Quantum Simulation of Molecular Electronic States with a Transcorrelated Hamiltonian: Higher Accuracy with Fewer Qubits

Simulation of electronic structure is one of the most promising applications on noisy intermediate-scale quantum (NISQ) era devices. However, NISQ devices suffer from a number of challenges like limited qubit connectivity, short coherence times, and sizable gate error rates. Thus, desired quantum algorithms should require shallow circuit depths and low qubit counts to take advantage of these devices. Here, we attempt to reduce quantum resource requirements for molecular simulations on a quantum computer while maintaining the desired accuracy with the help of classical quantum chemical theories of canonical transformation and explicit correlation. In this work, compact ab initio Hamiltonians are generated classically, in the second quantized form, through an approximate similarity transformation of the Hamiltonian with (a) an explicitly correlated two-body unitary operator with generalized pair excitations that remove the Coulombic electron–electron singularities from the Hamiltonian and (b) a unitary one-body operator to efficiently capture the orbital relaxation effects required for accurate description of the excited states. The resulting transcorrelated Hamiltonians are able to describe both the ground and the excited states of molecular systems in a balanced manner. Using the variational quantum eigensolver (VQE) method based on the unitary coupled cluster with singles and doubles (UCCSD) ansatz and only a minimal basis set (ANO-RCC-MB), we demonstrate that the transcorrelated Hamiltonians can produce ground state energies comparable to the reference CCSD energies with the much larger cc-pVTZ basis set. This leads to a reduction in the number of required CNOT gates by more than 3 orders of magnitude for the chemical species studied in this work. Furthermore, using the quantum equation of motion (qEOM) formalism in conjunction with the transcorrelated Hamiltonian, we are able to reduce the deviations in the excitation energies from the reference EOM-CCSD/cc-pVTZ values by an order of magnitude. In conclusion, the transcorrelated Hamiltonians developed here are Hermitian and contain only one- and two-body interaction terms and thus can be easily combined with any quantum algorithm for accurate electronic structure simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Probabilistic inference in very large universes

Our current favored cosmological theories allow for the striking and controversial possibility that the observable universe is just a small part of a much larger universe in which parameters that describe the effective, low-energy laws of physics vary from one region to another. The controversy is largely driven by the fact that such a “very large universe” is mostly observationally inaccessible to us, so the issue arises of how we can reasonably assess a theory that describes such a universe. In this paper, we propose a Bayesian method for theory assessment based on theory-generated probability distributions for our observations. We focus on the principles that define this method, leaving aside concerns about how, in practice, one would carry out the required calculations. (One important issue that we set aside is the measure problem.) We argue that cosmological theories can be tested by the standard method of Bayesian updating, but we need to use theoretical predictions for “first-person” probabilities—that is, probabilities that we should use for our observations, taking into account all relevant selection effects. These selection effects can vary from one observer to another and can vary with time, so, in principle, first-person probabilities are defined for each observer instant—an observer at a specific instant of time. Calculations of first-person probabilities should take into account everything that the observer believes about herself and her surroundings, which we refer to as her subjective state. If the universe is very large, a theory might predict that there are many observer instants in the same subjective state; we argue that first-person probabilities should be calculated using a principle of self-locating indifference (PSLI), the assumption that any real observer should make predictions for her future as if she were chosen randomly and uniformly from the theoretically predicted observer instants that share her subjective state. We believe the PSLI is intuitively very reasonable, but we also argue that, if the theory is correct, the use of this principle maximizes the expected fraction of observers who will make correct predictions. A further complication is that cosmological theories are not expected to fully predict the detailed properties of the universe, but rather will predict a set of possible universes, each with a probability. Different possible universes will generically have different numbers of observers. We argue that, in the calculation of first-person probabilities, the probability for each possible universe should be weighted by the number of observer instants in the specified subjective state that it contains. These issues have been controversial in the literature, so we also provide a rebuttal to the claim that principles like the PSLI involve a “selection fallacy”; a rebuttal to what we dub the principle of required certainty; an argument rejecting theories that predict a preponderance of Boltzmann brains; a rebuttal to a parable about humans and Jovians used by Hartle and Srednicki to argue that assumptions of typicality can lead to absurd consequences; and, finally, a discussion about how the use of “old evidence” can be fit into a Bayesian mold.

Azhar, Feraz [University of Notre Dame, IN (United↗

Correlated insulating phases of twisted bilayer graphene at commensurate filling fractions: A Hartree-Fock study

Motivated by the recently observed insulating states in twisted bilayer graphene, we study the nature of the correlated insulating phases of the twisted bilayer graphene at commensurate filling fractions. Iin this work, we use the continuum model and project the Coulomb interaction onto the flat bands to study the ground states by using a Hartree-Fock approximation. In the absence of the hexagonal boron nitride substrate, the ground states are the intervalley coherence states at charge neutrality (filling $\textit{ν}$ = 0 , or four electrons per moiré cell) and at $\textit{ν}$ = –1/4 and –1/2 (three and two electrons per cell, respectively) and the $C_2\mathcal{T}$ symmetry-broken state at $\textit{ν}$ = –3/4 (one electron per cell). The hexagonal boron nitride substrate drives the ground states at all $\textit{ν}$ into $C_2\mathcal{T}$ symmetry broken-states. Our results provide good reference points for further study of the rich correlated physics in the twisted bilayer graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Evidence for Dissociation and Ionization in Shock Compressed Nitrogen to 800 GPa

Triple bonding in the nitrogen molecule (N 2 ) is among the strongest chemical bonds with a dissociation enthalpy of 9.8 eV/molecule. Nitrogen is therefore an excellent test bed for theoretical and numerical methods aimed at understanding how bonding evolves under the influence of the extreme pressures and temperatures of the warm dense matter regime. Here, we report laser-driven shock experiments on fluid molecular nitrogen up to 800 GPa and 4.0 g/cm 3 . Line-imaging velocimetry measurements and impedance matching method with a quartz reference yield shock equation of state data of initially precompressed nitrogen. Comparison with numerical simulations using path integral Monte Carlo and density functional theory molecular dynamics reveals clear signatures of chemical dissociation and the onset of L-shell ionization. Furthermore, combining data along multiple shock Hugoniot curves starting from densities between 0.76 and 1.29 g/cm 3 , our study documents how pressure and density affect these changes in chemical bonding and provides benchmarks for future theoretical developments in this regime, with applications for planetary interior modeling, high energy density science, and inertial confinement fusion research.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Hardware-in-the-Loop Evaluation for Potential High Limit Estimation-Based PV Plant Active Control

This paper validates the efficacy of an artificial intelligence (AI)-based photovoltaic (PV) plant control and optimization approach in enabling PV plants as accountable grid reliability service providers. The validation is performed in a realistic laboratory controller-hardware-in-the-loop environment, leveraging accurate PV plant modeling and standard industrial communication protocols. Through simulations that account for diverse weather conditions and active control scenarios, the results highlight the superior performance of the AI-based solution in comparison to a state-of-the-art reference-control grouping-based approach. Such a finding contributes to mitigating the risk of overcurtailment and uninstructed deviations of active PV plant controls, and offers practical guidance for its field deployment. Furthermore, it establishes a standardized testing framework for comparing various PV active control strategies.

hardware-in-the-loop↗

Machine learning approaches to streamline and enhance the analysis of multiscale imaging data for bioaerosol and soil particles

Bioaerosol and soil particles are ubiquitous in the environment. They are multicomponent and complex in nature displaying mixed inorganic and organic components. The way components are mixed in a bioaerosol sample is referred to as its mixing state. Soil particles are also a mixture of inorganic (mineral) and organic (soil organic matter) components. Bioaerosol particles contribute to a major fraction of coarse mode atmospheric particles, especially in the tropical areas, contributing up to 80 % of the particle mass concentration. The mixing state of particles is crucial to evaluate because it impacts several important environmental processes such as warm and cold cloud formation and radiation budget. Mixing states in aerosols are accompanied by chemical reactions across solid-liquid-gas interfaces. In this study, we utilized elemental compositions and microcopy images of thousands of atmospheric particles acquired by computer-controlled scanning electron microscope equipped with an energy-dispersive x-ray spectrometer to compute the mixing state of atmospheric particles. A 2D convolutional neural network (CNN), also known as convnet, was used to model the relationship between low resolution imaging data and higher resolution spectroscopy data, with the former as training input and the latter as target output. Two types of CNNs were implemented and tested; a basic CNN and an Inception-v3 network. For binary classification, the basic CNN achieved an accuracy of 84.29 % across all atom types, and the Inception-v3-like network achieved an accuracy 85.51 %. This study demonstrates the applicability of deep learning to handle large amounts of imaging/chemical spectroscopy data efficiently and evaluate particle mixing state from a range of environmental samples.

54 ENVIRONMENTAL SCIENCES↗

Hybrid Basis and Multi-Center Grid Method for Strong-Field Processes

We present a time-dependent framework that combines a hybrid basis, consisting of Gaussian-type orbitals (GTOs) and finite-element discrete-variable representation (FEDVR) functions, with a multicenter grid to simulate strong-field and attosecond dynamics in atoms and molecules. The method incorporates the construction of the orthonormal hybrid basis, the evaluation of electronic integrals, a unitary time-propagation scheme, and the extraction of optical and photoelectron observables. Its accuracy and robustness are benchmarked on one-electron systems such as atomic hydrogen and the dihydrogen cation (H$^+_2$) through comparisons with essentially-exact reference results for bound-state energies, high-harmonic generation spectra, photoionization cross sections, and photoelectron momentum distributions. This work establishes the groundwork for its integration with quantum-chemistry methods, which is already operational but will be detailed in future work, thereby enabling ab initio simulations of correlated polyatomic systems in intense ultrafast laser fields.

74 ATOMIC AND MOLECULAR PHYSICS↗

Methods for Measuring and Computing the Reference Temperature in Newton’s Law of Cooling for External Flows

Newton’s law of cooling requires a reference temperature (𝑇 𝑟𝑒𝑓 ) to define the heat-transfer coefficient (ℎ). For external flows with multiple temperatures in the freestream, obtaining 𝑇 𝑟𝑒𝑓 is a challenge. One widely used method, referred to as the adiabatic-wall (AW) method, obtains 𝑇 𝑟𝑒𝑓 by requiring the surface of the solid exposed to convective heat transfer to be adiabatic. Another widely used method, referred to as the linear-extrapolation (LE) method, obtains 𝑇 𝑟𝑒𝑓 by measuring/computing the heat flux ($𝑞^{′′}_𝑠$) on the solid surface at two different surface temperatures (𝑇 𝑠 ) and then linearly extrapolating to $𝑞^{′′}_𝑠$ = 0. A third recently developed method, referred to as the state-space (SS) method, obtains 𝑇 𝑟𝑒𝑓 by probing the temperature space between the highest and lowest in the flow to account for the effects of 𝑇 𝑠 or $𝑞^{′′}_𝑠$ on 𝑇 𝑟𝑒𝑓 . This study examines the foundation and accuracy of these methods via a test problem involving film cooling of a flat plate where $𝑞^{′′}_𝑠$ switches signs on the plate’s surface. Results obtained show that only the SS method could guarantee a unique and physically meaningful 𝑇 𝑟𝑒𝑓 where 𝑇 𝑠 =𝑇 𝑟𝑒𝑓 on a nonadiabatic surface $𝑞^{′′}_𝑠$ = 0. The AW and LE methods both assume 𝑇 𝑟𝑒𝑓 to be independent of 𝑇 𝑠 , which the SS method shows to be incorrect. Though this study also showed the adiabatic-wall temperature, 𝑇 𝐴𝑊 , to be a good approximation of 𝑇 𝑟𝑒𝑓 (<10% relative error), huge errors can occur in ℎ about the solid surface where |𝑇 𝑠 −𝑇 𝐴𝑊 | is near zero because where 𝑇 𝑠 =𝑇 𝐴𝑊 , $𝑞^{′′}_𝑠$ ≠ 0.

Newton's law of cooling↗

Comments on papers by Reichert and Wong

Papers of Reichert and Wong (1971) and Reichert (1972) are referred to as erroneous in stating that in their work with cytochrome c sequences they demonstrated that vertebrates have achieved a higher organized genetic message with a higher fidelity in the DNA-to-protein information processing channel. Arguments are given to contest that statement.

Gatlin, L. L.↗

Observations on autoregulation in skeletal muscle - The effects of arterial hypoxia

An experimental study was carried out on 25 mongrel dogs of both sexes to re-evaluate autoregulation of blood flow in skeletal muscle, with particular reference to the steady-state resistance and transient response in muscle blood flow following a square wave increase in arterial perfusion pressure and to the examination of the effect of arterial hypoxia on this transient response. The data emphasize the importance of considering the transient changes in blood flow in evaluating the autoregulatory response in skeletal muscle. For quantification purposes, a parameter termed alpha is introduced which represents the ratio between the increase in blood flow from baseline to peak and the return of blood flow from the peak to the new steady-state. Such a quantification of the transient response in flow with step increases in perfusion pressure demonstrates substantial transient responses under conditions of normal oxygenation and progressive attenuation of flow transients with increasing hypoxia.

Pohost, G. M.↗

Triangular covariance factorizations for

An improved computational form of the discrete Kalman filter is derived using an upper triangular factorization of the error covariance matrix. The covariance P is factored such that P = UDUT where U is unit upper triangular and D is diagonal. Recursions are developed for propagating the U-D covariance factors together with the corresponding state estimate. The resulting algorithm, referred to as the U-D filter, combines the superior numerical precision of square root filtering techniques with an efficiency comparable to that of Kalman's original formula. Moreover, this method is easily implemented and involves no more computer storage than the Kalman algorithm. These characteristics make the U-D method an attractive realtime filtering technique. A new covariance error analysis technique is obtained from an extension of the U-D filter equations. This evaluation method is flexible and efficient and may provide significantly improved numerical results. Cost comparisons show that for a large class of problems the U-D evaluation algorithm is noticeably less expensive than conventional error analysis methods.

Thornton, C. L.↗

Performance of the Dsa's Subcarrier Demodulation Digital Loop

The subcarrier demodulation digital loop is part of the baseband assembly. The subcarrier demodulator is a fourth-order Costas-type loop corresponding to a type 2 analog loop in terms of steady state response. The expected value and the variance of the error signal are determined as functions of the input SNR. A Nyquist sampling rate of the input signal is assumed. From the integro-difference equations a mixed s/z domain block diagram is obtained. From the loop's transfer function a set of gains for the loop filter is obtained. Also, a set of state equations is presented for future reference. Finally, the noise-equivalent bandwidths are calculated for normalized computation times of 0, 0.25 and 0.5. The subcarrier demodulator analyzed tracks a parabolic phase input with finite steady state error. Since at each update instant the loop gains are adjusted to compensate for the variations in SNR of the input signal, the noise-equivalent bandwidth is maintained constant.

Simon, M. K.↗

Direct model reference adaptive control of a flexible robotic manipulator

Quick, precise control of a flexible manipulator in a space environment is essential for future Space Station repair and satellite servicing. Numerous control algorithms have proven successful in controlling rigid manipulators wih colocated sensors and actuators; however, few have been tested on a flexible manipulator with noncolocated sensors and actuators. In this thesis, a model reference adaptive control (MRAC) scheme based on command generator tracker theory is designed for a flexible manipulator. Quicker, more precise tracking results are expected over nonadaptive control laws for this MRAC approach. Equations of motion in modal coordinates are derived for a single-link, flexible manipulator with an actuator at the pinned-end and a sensor at the free end. An MRAC is designed with the objective of controlling the torquing actuator so that the tip position follows a trajectory that is prescribed by the reference model. An appealing feature of this direct MRAC law is that it allows the reference model to have fewer states than the plant itself. Direct adaptive control also adjusts the controller parameters directly with knowledge of only the plant output and input signals.

Meldrum, D. R.↗

Piezoelectrically forced vibrations of electroded doubly rotated quartz plates by state space method

The purpose of this investigation is to develop an analytical method to study the vibration characteristics of piezoelectrically forced quartz plates. The procedure can be summarized as follows. The three dimensional governing equations of piezoelectricity, the constitutive equations and the strain-displacement relationships are used in deriving the final equations. For this purpose, a state vector consisting of stresses and displacements are chosen and the above equations are manipulated to obtain the projection of the derivative of the state vector with respect to the thickness coordinate on to the state vector itself. The solution to the state vector at any plane is then easily obtained in a closed form in terms of the state vector quantities at a reference plane. To simplify the analysis, simple thickness mode and plane strain approximations are used.

Chander, R.↗

Vacancy formation and extraction energies in semiconductor compounds and alloys

A model for calculating the extraction energies and vacancy-formation energies in diamond-cubic and zinc-blende semiconductors is developed on the basis of Harrison's (1980, 1983) tight-binding theory. The extraction energies provide a reference from which other final states of the removed atoms can be calculated. The results of calculations show that, in a given compound, the calculated extraction energies are larger for the anion than for the cation, with the difference between the cation and the anion being larger in the II-VI than in the III-V compounds. This is in agreement with experimental results.

Berding, M. A.↗

A design methodology for portable software on parallel computers

This final report for research that was supported by grant number NAG-1-995 documents our progress in addressing two difficulties in parallel programming. The first difficulty is developing software that will execute quickly on a parallel computer. The second difficulty is transporting software between dissimilar parallel computers. In general, we expect that more hardware-specific information will be included in software designs for parallel computers than in designs for sequential computers. This inclusion is an instance of portability being sacrificed for high performance. New parallel computers are being introduced frequently. Trying to keep one's software on the current high performance hardware, a software developer almost continually faces yet another expensive software transportation. The problem of the proposed research is to create a design methodology that helps designers to more precisely control both portability and hardware-specific programming details. The proposed research emphasizes programming for scientific applications. We completed our study of the parallelizability of a subsystem of the NASA Earth Radiation Budget Experiment (ERBE) data processing system. This work is summarized in section two. A more detailed description is provided in Appendix A ('Programming Practices to Support Eventual Parallelism'). Mr. Chrisman, a graduate student, wrote and successfully defended a Ph.D. dissertation proposal which describes our research associated with the issues of software portability and high performance. The list of research tasks are specified in the proposal. The proposal 'A Design Methodology for Portable Software on Parallel Computers' is summarized in section three and is provided in its entirety in Appendix B. We are currently studying a proposed subsystem of the NASA Clouds and the Earth's Radiant Energy System (CERES) data processing system. This software is the proof-of-concept for the Ph.D. dissertation. We have implemented and measured the performance of a portion of this subsystem on the Intel iPSC/2 parallel computer. These results are provided in section four. Our future work is summarized in section five, our acknowledgements are stated in section six, and references for published papers associated with NAG-1-995 are provided in section seven.

Nicol, David M.↗