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At least 235 records · Page 13

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DOE OSTI2024

Interpreting accelerated tests on perovskite modules using photooxidation of MAPbI 3 as an example

Solar panels (modules) based on metal halide perovskites are following a fast track to commercialization. Unlike more established solar cell materials, there are not yet decades-long field observations to increase consumer confidence. The "physics and chemistry of failure" approach is used in other industries and estimates product degradation based on laboratory accelerated tests integrated with an understanding of degradation mechanisms. This work uses that approach to quantify the relationship between accelerated tests and projected product behavior for metal halide perovskite modules. Degradation involving photooxidation of methylammonium lead iodide is used to illustrate the method. Acceleration factors in common accelerated tests are found to be low. Conclusions emphasize that the accelerated tests on photovoltaics should not be interpreted as equivalent across module types or as a green light for commercialization unless supported by the appropriate field data or physics and chemistry of failure analysis.

14 SOLAR ENERGY↗

DOE OSTI2023

Robust design of semi-automated clustering models for 4D-STEM datasets

Materials discovery and design require characterizing material structures at the nanometer and sub-nanometer scale. Four-Dimensional Scanning Transmission Electron Microscopy (4D-STEM) resolves the crystal structure of materials, but many 4D-STEM data analysis pipelines are not suited for the identification of anomalous and unexpected structures. This work introduces improvements to the iterative Non-Negative Matrix Factorization (NMF) method by implementing consensus clustering for ensemble learning. We evaluate the performance of models during parameter tuning and find that consensus clustering improves performance in all cases and is able to recover specific grains missed by the best performing model in the ensemble. The methods introduced in this work can be applied broadly to materials characterization datasets to aid in the design of new materials.

Bruefach, Alexandra (ORCID:0000000209323477)↗

DOE OSTI2023

Finite-temperature many-body perturbation theory for anharmonic vibrations: Recursions, algebraic reduction, second-quantized reduction, diagrammatic rules, linked-diagram theorem, finite-temperature self-consistent field, and general-order algorithm

A unified theory is presented for finite-temperature many-body perturbation expansions of the anharmonic vibrational contributions to thermodynamic functions, i.e., the free energy, internal energy, and entropy. The theory is diagrammatically size-consistent at any order, as ensured by the linked-diagram theorem proved in this study, and, thus, applicable to molecular gases and solids on an equal footing. It is also a basis-set-free formalism, just like its underlying Bose–Einstein theory, capable of summing anharmonic effects over an infinite number of states analytically. It is formulated by the Rayleigh–Schrödinger-style recursions, generating sum-over-states formulas for the perturbation series, which unambiguously converges at the finite-temperature vibrational full-configuration-interaction limits. Two strategies are introduced to reduce these sum-over-states formulas into compact sum-over-modes analytical formulas. One is a purely algebraic method that factorizes each many-mode thermal average into a product of one-mode thermal averages, which are then evaluated by the thermal Born–Huang rules. Canonical forms of these rules are proposed, dramatically expediting the reduction process. The other is finite-temperature normal-ordered second quantization, which is fully developed in this study, including a proof of thermal Wick’s theorem and the derivation of a normal-ordered vibrational Hamiltonian at finite temperature. The latter naturally defines a finite-temperature extension of size-extensive vibrational self-consistent field theory. These reduced formulas can be represented graphically as Feynman diagrams with resolvent lines, which include anomalous and renormalization diagrams. Two order-by-order and one general-order algorithms of computing these perturbation corrections are implemented and applied up to the eighth order. The results show no signs of Kohn–Luttinger-type nonconvergence.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent

Electronic coherences are key to understanding and controlling photoinduced molecular transformations. Here, we identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to capture the correct coherence behavior. For simulations, we show that, unlike traditional trajectory-based schemes, exact-factorization-based methods approximate these correlation terms and correctly capture electronic coherences in a range of situations, including their spatial dependence, an important aspect that influences subsequent electron dynamics and that is becoming accessible in more experiments.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Historical Power Outages of the United States and the Social Vulnerability Index

Several works have been documented in the literature to study the societal effect of power outages and to analyze their correlation with the Social Vulnerability Index (SVI). Because the SVI is calculated based on the summed rank of multiple vulnerability factors for environmental hazards, it can include factors irrelevant to power outages caused by extreme events. This work performs a detailed correlation analysis for social vulnerability and power outages by considering different SVI themes (e.g., socioeconomic status, household composition, racial and ethnic minority status, and housing and transportation) and power outages with and without a threshold for extreme weather events. Although there is some relation between specific themes and aspects of power outages and the SVI in the results, there is no strong distinction between power outage durations and low vs. high SVI values. These results point to the need for further research that grounds the specific factors and methods used to develop SVI and related indices to energy services and power systems disruptions.

Bhusal, Narayan↗

NASA NTRS1972

Investigation of factors affecting the heater wire method of calibrating fine wire thermocouples

An analytical investigation was made of a transient method of calibrating fine wire thermocouples. The system consisted of a 10 mil diameter standard thermocouple (Pt, Pt-13% Rh) and an 0.8 mil diameter chromel-alumel thermocouple attached to a 20 mil diameter electrically heated platinum wire. The calibration procedure consisted of electrically heating the wire to approximately 2500 F within about a seven-second period in an environment approximating atmospheric conditions at 120,000 feet. Rapid periodic readout of the standard and fine wire thermocouple signals permitted a comparison of the two temperature indications. An analysis was performed which indicated that the temperature distortion at the heater wire produced by the thermocouple junctions appears to be of negligible magnitude. Consequently, the calibration technique appears to be basically sound, although several practical changes which appear desirable are presented and discussed. Additional investigation is warranted to evaluate radiation effects and transient response characteristics.

Keshock, E. G.↗

NASA NTRS1975

A generalized concept for cost-effective structural design

A generalized concept for cost-effective structural design is introduced. It is assumed that decisions affecting the cost effectiveness of aerospace structures fall into three basic categories: design, verification, and operation. Within these basic categories, certain decisions concerning items such as design configuration, safety factors, testing methods, and operational constraints are to be made. All or some of the variables affecting these decisions may be treated probabilistically. Bayesian statistical decision theory is used as the tool for determining the cost optimum decisions. A special case of the general problem is derived herein, and some very useful parametric curves are developed and applied to several sample structures.

Thomas, J. M.↗

NASA NTRS1975

Decision theory in structural reliability

Some fundamentals of reliability analysis as applicable to aerospace structures are reviewed, and the concept of a test option is introduced. A decision methodology, based on statistical decision theory, is developed for determining the most cost-effective design factor and method of testing for a given structural assembly. The method is applied to several Saturn V and Space Shuttle structural assemblies as examples. It is observed that the cost and weight features of the design have a significant effect on the optimum decision.

Thomas, J. M.↗

NASA NTRS1978

Computational advances in fluid dynamics

An office size digital computer with capabilities exceeding a CDC 7600 can be constructed for less than 300 K and spectral methods offer a factor ten improvement over finite difference methods. Integration of these facts can produce two orders of magnitude reduction in cost of fluid dynamic computations and permit solution of 3-D problems which were not previously feasible.

Taylor, T. D.↗

NASA NTRS1980

Investigation of infrared spectra of atmospheric gases to support stratospheric spectroscopic investigations

Spectroscopic instrumentation and the absorption characteristics of atmospheric gases are discussed in relation to the requirements of spectroscopic stratospheric experiments. Improvement in the spectral resolution, accuracy of the line parameters, and the ranges of atmospheric conditions over which information is to be obtained are among the factors considered. Methods of simultaneously analyzing entire bands containing many lines were developed and applied to the analysis of bands of N20 and CO2. Progress in this analysis is reported.

Shaw, J. H.↗

NASA NTRS1980

Spectroscopic determination of the in-situ composition of epoxy matrices in glass fiber reinforced composites

Computerized infrared analysis is applied to the characterization of a glass-reinforced crosslinked polyester. The method of factor analysis determines the number of independent components which constitute the polymeric matrix. Subsequently, the spectra of those components are fitted by a least-squares criterion to spectra of the multicomponent matrix, or, if the glass spectrum is included as an additional component, to the spectra of composites. The least-squares coefficients yield the matrix composition in terms of the initial reactant composition and the extent of crosslinking.

Antoon, M. K.↗

NASA NTRS1981

Spectroscopic determination of the in-situ composition of epoxy matrices in glass-fiber-reinforced composites

Antoon, M. K.↗

NASA NTRS1982

Electrochemical intercalation and electrical conductivity of graphite fibers

Lamellar compounds of graphite fibers were prepared by electrochemical intercalation. The dependence of the electrical resistance on the intercalate concentration was determined by a quasi simultaneous method. A factor 30 decrease of the relative fiber resistance was obtained with fluorosulfuric acid.

Besenhard, J. O.↗

NASA NTRS1984

Criteria for optimum spacing of spaced antenna, part 3.2A

There are many factors affecting the spaced antenna drift results, only one of which is antenna spacing. Generally, good results are obtained at MF for receiver antenna spacings of 1-1.5 lambda, and at VHF (e.g., SOUSY) for spacings approx. 6 lambda. Since one of the factors, local atmospheric/ionospheric conditions, are difficult to predict, this paper will be restricted to a short discussion of relevant factors, and methods for comparing various antenna/analysis configurations.

Meek, C. E.↗

NASA NTRS1985

Recent advances in computational transonic aerodynamics

The near-term prospects are discussed for calculation of viscous transonic flow fields about realistic configurations at full-scale Reynolds numbers. Three basic algorithms are considered: The central-difference, three-factor ADI method; the central-difference, explicit, multistep Runge-Kutta method with multigrid acceleration; and the relaxation method for the upwind-differenced, flux-split equations. Each method has distinct advantages and disadvantages regarding stability, convergence rate, and vectorizability. It appears that computation times can be 15 to 60 hours on the latest super computers unless 3D algorithms are improved to perform as well as current 2D algorithms.

South, J. C., Jr.↗

NASA NTRS1986

Viscous wing theory development. Volume 2: GRUMWING computer program user's manual

This report is a user's manual which describes the operation of the computer program, GRUMWING. The program computes the viscous transonic flow over three-dimensional wings using a boundary layer type viscid-inviscid interaction approach. The inviscid solution is obtained by an approximate factorization (AFZ)method for the full potential equation. The boundary layer solution is based on integral entrainment methods.

Chow, R. R.↗

NASA NTRS1988

Unsteady aerodynamics of rotor-stator interaction in a turbine stage

The two-dimensional, compressible, unsteady, thin-layer Navier-Stokes equations have been used to study the turbulent flow field of a turbine rotor/stator configuration in the high pressure oxidizer turbopump of the Space Shuttle main engine. The calculations were performed on a system of patched and overlaid grids. The grid system consists of 'O-' and 'H-' grids, with the inner 'O-'grid enclosing the blade surface for an accurate resolution of the leading and trailing edges, while the outer 'H-'grid makes the treatment of boundary conditions easier. The integration scheme used is an iterative, factored, implicit method with numerical fluxes evaluated by the third-order accurate upwind-biased Osher scheme. Computed results in the form of pressure contours, Mach number contours, time-averaged surface pressure, unsteady pressure amplitude and unsteady velocity vectors are presented. Many flow phenomena, such as wake cutting by rotor airfoils and evolution of unsteady passage vortices, are discussed.

Yang, R.-J.↗

NASA NTRS1989

Non linear viscoelasticity applied for the study of durability of polymer matrix composites

A methodology is described for the durability analysis of polymer matrix composites, based on nonlinear viscoelasticity theory. The durability analysis is performed on the basis of a certain number of tests carried out on limited and, if possible, short time scale by the use of accelerating factors. The method was applied to thermomatrix composites under uniaxial and biaxial loadings, showing satisfactory agreement between the life-time predictions and the published data on real-time behavior.

Cardon, A.↗