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At least 577 records · Page 32

A foundation model for non-destructive defect identification from vibrational spectra

Defects are ubiquitous in solids and strongly influence materials’ functional properties. However, non-destructive characterization and quantification of defects, especially when multiple types coexist, remain a long-standing challenge. Here, we introduce DefectNet, a foundation machine learning model that predicts the chemical identity and concentration of substitutional point defects with multiple coexisting elements directly from vibrational spectra, specifically phonon density-of-states (PDoS). Trained on over 16,000 simulated spectra from 2,000 semiconductors, DefectNet employs a tailored attention mechanism to identify up to six distinct defect elements at concentrations ranging from 0.2% to 25%. The model generalizes well to unseen crystals across 56 elements and can be fine-tuned on experimental data. Validation using inelastic scattering measurements of SiGe alloys and MgB 2 superconductor demonstrates its accuracy and transferability. Furthermore, our work establishes vibrational spectroscopy as a viable, non-destructive probe for bulk point defect quantification, and highlights the promise of foundation models in data-driven defect engineering.

artificial intelligence↗

A new approach to active control of rotorcraft vibration

A state-variable feedback approach is utilized for active control of rotorcraft vibration. Fuselage accelerations are passed through undamped second-order filters with resonant frequencies at N/rev. The resulting outputs contain predominantly the N/rev vibration components, phase shifted by 180 deg, and are used to drive the blade pitch to cancel this component of fuselage vibration. The linear-quadratic-gaussian (LQG) method is used to design a feedback control system utilizing these filtered accelerations. The design is based on a nine-degree-of-freedom linear model of the Rotor System Research Aircraft (RSRA) in hover and is evaluated on a nonlinear blade-element simulation of the RSRA for this flight condition. The system is shown to essentially eliminate vibrations at N/rev in all axes. The required blade-pitch amplitude is within the capability of conventional actuators at the N/rev frequency.

Gupta, N. K.↗

Quantum simulation of boson-related Hamiltonians: techniques, effective Hamiltonian construction, and error analysis

Elementary quantum mechanics proposes that a closed physical system consistently evolves in a reversible manner. However, control and readout necessitate the coupling of the quantum system to the external environment, subjecting it to relaxation and decoherence. Consequently, system-environment interactions are indispensable for simulating physically significant theories. A broad spectrum of physical systems in condensed-matter and high-energy physics, vibrational spectroscopy, and circuit and cavity QED necessitates the incorporation of bosonic degrees of freedom, such as phonons, photons, and gluons, into optimized fermion algorithms for near-future quantum simulations. In particular, when a quantum system is surrounded by an external environment, its basic physics can usually be simplified to a spin or fermionic system interacting with bosonic modes. Nevertheless, troublesome factors such as the magnitude of the bosonic degrees of freedom typically complicate the direct quantum simulation of these interacting models, necessitating the consideration of a comprehensive plan. This strategy should specifically include a suitable fermion/boson-to-qubit mapping scheme to encode sufficiently large yet manageable bosonic modes, and a method for truncating and/or downfolding the Hamiltonian to the defined subspace for performing an approximate but highly accurate simulation, guided by rigorous error analysis. In this pedagogical tutorial review, we aim to provide such an exhaustive strategy, focusing on encoding and simulating certain bosonic-related model Hamiltonians, inclusive of their static properties and time evolutions. Specifically, we emphasize two aspects: (1) the discussion of recently developed quantum algorithms for these interacting models and the construction of effective Hamiltonians, and (2) a detailed analysis regarding a tightened error bound for truncating the bosonic modes for a class of fermion-boson interacting Hamiltonians.

bosonic Hamiltonian↗

Dynamics of Sheared Granular Materials

This work focuses on the properties of sheared granular materials near the jamming transition. The project currently involves two aspects. The first of these is an experiment that is a prototype for a planned ISS (International Space Station) flight. The second is discrete element simulations (DES) that can give insight into the behavior one might expect in a reduced-g environment. The experimental arrangement consists of an annular channel that contains the granular material. One surface, say the upper surface, rotates so as to shear the material contained in the annulus. The lower surface controls the mean density/mean stress on the sample through an actuator or other control system. A novel feature under development is the ability to 'thermalize' the layer, i.e. create a larger amount of random motion in the material, by using the actuating system to provide vibrations as well control the mean volume of the annulus. The stress states of the system are determined by transducers on the non-rotating wall. These measure both shear and normal components of the stress on different size scales. Here, the idea is to characterize the system as the density varies through values spanning dense almost solid to relatively mobile granular states. This transition regime encompasses the regime usually thought of as the glass transition, and/or the jamming transition. Motivation for this experiment springs from ideas of a granular glass transition, a related jamming transition, and from recent experiments. In particular, we note recent experiments carried out by our group to characterize this type of transition and also to demonstrate/ characterize fluctuations in slowly sheared systems. These experiments give key insights into what one might expect in near-zero g. In particular, they show that the compressibility of granular systems diverges at a transition or critical point. It is this divergence, coupled to gravity, that makes it extremely difficult if not impossible to characterize the transition region in an earth-bound experiment. In the DE modeling, we analyze dynamics of a sheared granular system in Couette geometry in two (2D) and three (3D) space dimensions. Here, the idea is to both better understand what we might encounter in a reduced-g environment, and at a deeper level to deduce the physics of sheared systems in a density regime that has not been addressed by past experiments or simulations. One aspect of the simulations addresses sheared 2D system in zero-g environment. For low volume fractions, the expected dynamics of this type of system is relatively well understood. However, as the volume fraction is increased, the system undergoes a phase transition, as explained above. The DES concentrate on the evolution of the system as the solid volume fraction is slowly increased, and in particular on the behavior of very dense systems. For these configurations, the simulations show that polydispersity of the sheared particles is a crucial factor that determines the system response. Figures 1 and 2 below, that present the total force on each grain, show that even relatively small (10 %) nonuniformity of the size of the grains (expected in typical experiments) may lead to significant modifications of the system properties, such as velocity profiles, temperature, force propagation, and formation shear bands. The simulations are extended in a few other directions, in order to provide additional insight to the experimental system analyzed above. In one direction, both gravity, and driving due to vibrations are included. These simulations allow for predictions on the driving regime that is required in the experiments in order to analyze the jamming transition. Furthermore, direct comparison of experiments and DES will allow for verification of the modeling assumptions. We have also extended our modeling efforts to 3D. The (preliminary) results of these simulations of an annular system in zero-g environment will conclude the presentation.

Kondic, Lou↗

Spacecraft Micro-Vibration: A Survey of Problems, Experiences, Potential Solutions, and Some Lessons Learned

Predicting, managing, controlling, and testing spacecraft microvibrations due to on-board internal disturbance sources is a formidable multi-disciplinary systems engineering challenge, especially for those observatories hosting extremely sensitive optical sensor payloads with stringent requirements on allowable line-of-sight jitter. In this paper some specific spacecraft micro-vibration engineering challenges will be introduced and described. Technical background context is provided with the inclusion of several illustrative examples of NASA and European Space Agency missions (both past and present) where dynamic interactions have to be addressed and which have demanding payload instrument line-of-sight jitter requirements. A general modeling, analysis, simulation, and test approach to address and solve the overall problem of spacecraft micro-vibrations is outlined. Recommended rules of thumb are presented to provide guidance for analysts on where to initiate and how to approach a new spacecraft micro-vibration design problem. A set of experience-based spacecraft micro-vibration lessons learned are also presented in the hope they can be leveraged on new system development projects to help overcome unfamiliarity with previously identified microvibration technical pitfalls and challenges.

Dennehy, Cornelius↗

Effect of Centrifugal Force on the Elastic Curve of a Vibrating Cantilever Beam

A study was made to determine the effect of rotation on the dynamic-stress distribution in vibrating cantilever beams. The results of a mathematical analysis are presented together with experimental results obtained by means of stroboscopic photographs and strain gages. The theoretical analysis was confined to uniform cantilever beams; the experimental work was extended to include a tapered cantilever beam to simulate an aircraft propeller blade. Calculations were made on nondimensional basis for second and third mode vibration; the experiments were conducted on beams of various lengths, materials, and cross sections for second-mode vibration. From this investigation it was concluded that high vibratory-stress positions are unaffected by the addition of centrifugal force. Nonrotating vibration surveys of blades therefore are valuable in predicting high vibratory-stress locations under operating conditions.

Simpkinson, Scott H↗

Hardware interface for isolation of vibrations in flexible manipulators: Development and applications

NASA's Langley Research Center (LaRC) is addressing the problem of isolating the vibrations of the Shuttle remote manipulator system (RMS) from its end-effector and/or payload by modeling an RMS flat-floor simulator with a dynamic payload. Analysis of the model can lead to control techniques that will improve the speed, accuracy, and safety of the RMS in capturing satellites and eventually facilitate berthing with the space station. Rockwell International Corporation, also involved in vibration isolation, has developed a hardware interface unit to isolate the end-effector from the vibrations of an arm on a Shuttle robotic tile processing system (RTPS). To apply the RTPS isolation techniques to long-reach arms like the RMS, engineers have modeled the dynamics of the hardware interface unit with simulation software. By integrating the Rockwell interface model with the NASA LaRC RMS simulator model, investigators can study the use of a hardware interface to isolate dynamic payloads from the RMS. The interface unit uses both active and passive compliance and damping for vibration isolation. Thus equipped, the RMS could be used as a telemanipulator with control characteristics for capture and berthing operations. The hardware interface also has applications in industry.

Manouchehri, Davoud↗

The Debye-Waller factor of disordered solids: The case for amorphous silicon

This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon (α-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory (DFT). The effects of temperature and structural disorder on the intensity of the diffraction maxima and the vibrational mean-square displacement (MSD) of Si atoms are studied in the harmonic approximation, with particular emphasis on the bond-length disorder, the presence of coordination defects, and microvoids in α-Si networks. It has been observed that the MSDs associated with tetrahedrally bonded Si atoms are considerably lower than their dangling-bond counterparts—originating from isolated and vacancy-induced clustered defects—and those on the surface of microvoids, leading to an asymmetric non-Gaussian tail in the distribution of atomic displacements. An examination of the effect of anharmonicity on the MSD at high temperatures using direct ab initio molecular-dynamics simulations (without the harmonic approximation) suggests that the vibrational motion in α-Si is practically unaffected by anharmonic effects at temperatures below 400 K, as far as the present DFT calculations are concerned. The Debye temperature of α-Si is found to be in the range of 488–541 K from specific-heat and MSD calculations using first-principles lattice-dynamical calculations in the harmonic approximation, which matches closely with the experimental value of 487–528 K obtained from specific-heat measurements of α-Si at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Integral Twist Actuation of Helicopter Rotor Blades for Vibration Reduction

Active integral twist control for vibration reduction of helicopter rotors during forward flight is investigated. The twist deformation is obtained using embedded anisotropic piezocomposite actuators. An analytical framework is developed to examine integrally-twisted blades and their aeroelastic response during different flight conditions: frequency domain analysis for hover, and time domain analysis for forward flight. Both stem from the same three-dimensional electroelastic beam formulation with geometrical-exactness, and axe coupled with a finite-state dynamic inflow aerodynamics model. A prototype Active Twist Rotor blade was designed with this framework using Active Fiber Composites as the actuator. The ATR prototype blade was successfully tested under non-rotating conditions. Hover testing was conducted to evaluate structural integrity and dynamic response. In both conditions, a very good correlation was obtained against the analysis. Finally, a four-bladed ATR system is built and tested to demonstrate its concept in forward flight. This experiment was conducted at NASA Langley T~ansonic Dynamics Tunnel and represents the first-of-a-kind Mach-scaled fully-active-twist rotor system to undergo forward flight test. In parallel, the impact upon the fixed- and rotating-system loads is estimated by the analysis. While discrepancies are found in the amplitude of the loads under actuation, the predicted trend of load variation with respect to its control phase correlates well. It was also shown, both experimentally and numerically, that the ATR blade design has the potential for hub vibratory load reduction of up to 90% using individual blade control actuation. Using the numerical framework, system identification is performed to estimate the harmonic transfer functions. The linear time-periodic system can be represented by a linear time-invariant system under the three modes of blade actuation: collective, longitudinal cyclic, and lateral cyclic. A vibration minimizing controller is designed based on this result, which implements classical disturbance rejection algorithm with some modifications. The controller is simulated numerically, and more than 90% of the 4P hub vibratory load is eliminated. By accomplishing the experimental and analytical steps described in this thesis, the present concept is found to be a viable candidate for future generation low-vibration helicopters. Also, the analytical framework is shown to be very appropriate for exploring active blade designs, aeroelastic behavior prediction, and as simulation tool for closed-loop controllers.

Shin, SangJoon↗

Ab initio studies of the impact of the Debye-Waller factor on the structural and dynamical properties of amorphous semiconductors: The case of a-Si

This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon (a-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory (DFT). The effects of temperature and structural disorder on the intensity of the diffraction maxima and the vibrational mean-square displacement (MSD) of Si atoms are studied in the harmonic approximation, with particular emphasis on the bond-length disorder, the presence of coordination defects, and microvoids in a-Si networks. It has been observed that the MSDs associated with tetrahedrally-bonded Si atoms are considerably lower than their dangling-bond counterparts – originating from isolated and vacancy-induced clustered defects – and those on the surface of microvoids, leading to an asymmetric non-gaussian tail in the distribution of atomic displacements. An examination of the effect of anharmonicity on the MSD at high temperatures using direct ab initio molecular-dynamics simulations (without the harmonic approximation) suggests that the vibrational motion in a-Si is practically unaffected by anharmonic effects at temperatures below 400 K, as far as the present DFT calculations are concerned. The Debye temperature of a-Si is found to be in the range of 488–541 K from specific-heat and MSD calculations using first-principles lattice-dynamical calculations in the harmonic approximation, which matches closely with the experimental value of 487–528 K obtained from specific-heat measurements of a-Si at low temperatures.

36 MATERIALS SCIENCE↗

Sequential Infiltration Synthesis of Cadmium Sulfide Discrete Atom Clusters

Abstract Exposure of soft material templates to alternating volatile chemical precursors can produce inorganic deposition within the permeable template (e.g. a polymer thin film) in a process akin to atomic layer deposition (ALD). While such sequential infiltration synthesis (SIS) processes have now been demonstrated for many metal oxides, we report an SIS process for a transition metal sulfide – CdS. Gas phase dimethyl cadmium and hydrogen sulfide precursors infiltrated into poly(4‐vinylpyridine) thin films result in the 3D‐nucleation of clusters consistent with a cubane‐type Cd 4 S 4 core that are variably terminated with methyl, thiol and hydroxy capping ligands. First principles models and simulation of few‐atom Cd‐based clusters are consistent with electronic and vibrational spectroscopy and grazing‐incidence total X‐ray scattering measurements of 3D‐cluster‐arrays synthesized at 80 °C. The direct synthesis of few‐atom transition metal sulfide clusters within polymer thin films will provide a versatile new route to precision architectures for light‐absorbing materials including solar energy harvesting and conversion applications.

Jayaweera, Nuwanthaka P. [Material Science Divisio↗

A fully ro-vibrationally resolved corona model for the molecular hydrogen Fulcher-𝛼 system

A ro-vibrationally resolved corona model for the molecular hydrogen Fulcher-𝛼 transition based on the Yacora solver is introduced. The model couples 1365 ro-vibrational levels of the 𝑋 1 ⁢𝛴$^+_𝑔$, 𝑑 3⁢ 𝛱 𝑢 and 𝑎 3 ⁢𝛴$^+_𝑔$ states via electron impact excitation from the ground state into the 𝑑 3⁢ 𝛱 𝑢 state and subsequent spontaneous emission into the 𝑎 3 ⁢𝛴$+_𝑔$ state. For the process of electron impact excitation a set of 45260 fully ro-vibrationally resolved cross sections calculated with the molecular convergent close-coupling (MCCC) method in the adiabatic-nuclei formulation is applied. The MCCC cross sections are compared with results of a scaling method used in other works, demonstrating the need for dedicated ro-vibrationally resolved cross sections. By post-processing the model output, entire Fulcher spectra can be simulated. These spectra are benchmarked with measurements from an inductively coupled plasma discharge at a pressure between 1.1–10 Pa and a RF power of 700 W. The model results agree very well with the experiment both in relative shape and in absolute value. A non-ro-vibrationally resolved, purely electronically resolved collisional radiative model for molecular hydrogen (including further states and reaction channels) is applied to investigate the validity of the corona approximation for the benchmark plasmas and the relevance of possible process extensions of the corona model. Furthermore, the influence of collisional quenching, autoionization and predissociation is discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗

Role of Electron Correlation beyond the Active Space in Achieving Quantitative Predictions of Spin-Phonon Relaxation

Single-molecule magnets (SMMs) are promising candidates for molecular-scale data storage and processing due to their strong magnetic anisotropy and long spin relaxation times. However, as temperature rises, interactions between electronic states and lattice vibrations accelerate spin relaxation, significantly limiting their practical applications. Recently, ab initio simulations have made it possible to advance our understanding of phonon-induced magnetic relaxation, but significant deviations from experiments have often been observed. The description of molecules’ electronic structure has been mostly based on complete active space self-consistent field (CASSCF) calculations, and the impact of electron correlation beyond the active space remains largely unexplored. In this study, we provide the first systematic investigation of spin-phonon relaxation in SMMs with post-CASSCF multiconfigurational methods, specifically CAS followed by second-order perturbation theory and multiconfiguration pair-density functional theory. Taking Co(II)- and Dy(III)-based SMMs as case studies, we analyze how electron correlation influences spin-phonon relaxation rates across a range of temperatures, comparing theoretical predictions with experimental observations. Our findings demonstrate that post-CASSCF treatments make it possible to achieve quantitative predictions for Co(II)-based SMMs. For Dy(III)-based systems, however, accurate predictions require consideration of additional effects, underscoring the urgent necessity of further advancing the study of the effects of electronic correlation in these complex systems.

Energy↗

Designing molecular qubits: computational insights into first-row and group 6 transition metal complexes

In the realm of optically addressable qubits, a previously synthesized and characterized Cr( IV ) pseudo-tetrahedral complex, featuring four strongly donating ligands surrounding the chromium center, has demonstrated potential as a qubit candidate. This study proposes analogs of this complex through a metal substitution strategy, extending the investigation to different complexes based on metal centers selected from first-row and Group 6 transition metals. Computational modeling based on multiconfigurational methods CASPT2 and MC-PDFT was utilized to calculate energy gaps between ground and excited electronic spin states, and zero-field splitting parameters. Simulations were applied to each equilibrium geometry and related deformations based on vibrational modes. All results align with previous experimental findings, but also show that qubits based on V and Ti centers could be more electronically stable than the Cr one, suggesting a lower electronic features dependency from their related geometry. In some cases geometrical deformations provide changes in relative energy gaps between triplet and singlet excited state, that could potentially swap, offering a different initialization process, and some inspiration for ligand design based on such deformations. Additionally, this study identifies an unsynthesized Ti( II ) compound as a promising candidate for molecular qubits. This finding highlights the role of computational multireference methods in the rational design of qubit systems.

Sauza-de la Vega, Arturo [Univ. of Chicago, IL (Un↗

Stability/Instability Analysis of Rotating Machinery

Numerical index of stability calculated for nonlinear system. Technique for determining rotor stability or instability from analysis of measurements adapted for use with computer simulations of rotor motion. Involves calculation of log decrement or increment of vibration amplitude. Applicable to rotors mounted in loose bearings and to similar problems in which load-versus-deflection characteristics nonlinear. Developed for assessments of vibrational characteristics of turbopump rotors, technique also usable with such mechanisms as high-speed ball bearings.

Powers, Richard W.↗

Aircraft Interior Noise Control Using Distributed Piezoelectric Actuators

Developing a control system that can reduce the noise and structural vibration at the same time is an important task. This talk presents one possible technical approach for accomplishing this task. The target application of the research is for aircraft interior noise control. The emphasis of the present approach is not on control strategies, but rather on the design of actuators for the control system. In the talk, a theory of distributed piezoelectric actuators is introduced. A uniform cylindrical shell is taken as a simplified model of fuselage structures to illustrate the effectiveness of the design theory. The actuators developed are such that they can reduce the tonal structural vibration and interior noise in a wide range of frequencies. Extensive computer simulations have been done to study various aspects of the design theory. Experiments have also been conducted and the test results strongly support the theoretical development.

Sun, Jian Q.↗

Rotordynamic Influence on Rolling ELement Bearing Selection and Operation

Three case studies are presented that illustrate the importance of dynamic considerations in the design of machinery supported by rolling element bearings. The first case concerns a milling spindle that experienced internal rubs and high bearing loads, and required retrofit of an additional . damped bearing. The second case deals with a small high-speed generator that suffered high vibration due to flexible mounting. The third case is a propulsion fan simulator rig whose bearings failed catastrophically due to improper bearing installation (which resulted in inadequate dynamic bearing stiffness) and lack of health monitoring instrumentation.

Queitzsch, Gilbert K., Jr.↗

Chapter 9 - Pre-Flight Tests

Pre-flight testing is critical to the success of any flight test program. Pre-flight tests are performed to measure and evaluate the characteristics of an aircraft in a non-flying environment and to verify that these characteristics are as desired. Since aircraft systems are becoming more and more complex, conducting proper pre-flight testing to help identify system characteristics and deficiencies prior to flight is more important now than ever before. Much flight test time has been lost fixing problems that should have been found and corrected prior to flight. Accidents have occurred because pre-flight tests and verification procedures were not conducted thoroughly enough to identify the aircraft's characteristics properly or to find system discrepancies. Proper pre-flight testing helps ensure that the aircraft is ready to fly and contributes toward an efficient, productive, and safe flight test program. The reader should be aware that this Section is dedicated to the testing that should take place prior to the first flight. There are other "pre-flight" tests that take place prior to each individual flight. These latter tests are not discussed in this Section. The following paragraphs of this Section describe significant tests that are usually accomplished prior to flying a new or highly modified aircraft. Test objectives, descriptions, products, and requirements are provided in the following subsections: 9.1 Wind tunnel tests 9.2 Simulation tests 9.3 Propulsion tests 9.4 Weight and balance tests 9.5 Ground vibration tests 9.6 Structural loads tests 9.7 Gain margin tests 9.8 Verification and calibration tests 9.9 Taxi tests The specific examples given and the test facilities mentioned in this Section will illustrate the approach taken and the techniques used by the US Air Force; however, they are typical of those used by other test organizations.

Paul W Kirsten↗