Current methods for modeling non-adiabatic molecular dynamics face fundamental limitations when treating geometric phase effects, quantum mechanical phenomena where nuclear wavepackets acquire phase shifts when encircling conical intersections. Existing approaches either neglect these effects entirely or rely on potential energy surfaces arising from the Born-Oppenheimer approximation, which introduce artificial singularities and can overestimate geometric phase contributions. This project deve
Progress in Photovoltaics: Research and Applications
Hartley, James Y.; Miller, David C.; Ulicna, Sona; Bosco, Nick; Hacke, Peter
Low-temperature soldered wire interconnection (LTSWI) is a technology utilizing many interconnect wires carried on a polymer foil to form electrical connections against cell gridlines without a separate soldering process. In this work, LTSWI module samples were characterized for material properties and assembly dimensions and subjected to accelerated aging experiments to induce degradation. A finite element analysis model was developed based on characterization results, to analyze internal stressors during environmental exposures. The polymer foil contains polyethylene terephthalate and low-density polyethylene layers, and solder composition was tin bismuth, which notably was not metallurgically bonded to cell gridlines. High temperature accelerated exposures created power loss up to 9% in minimodule samples, with fill factor losses implicating contact degradation. Posttest characterization identified solder-gridline cracking and wire-cell separation as contributing mechanisms. Finite element modeling demonstrated that wire-to-cell contact is maintained by polymer contraction post lamination but is reversible, resulting in contact loss and wire separation during high temperature exposure. Simulations also detected in-plane wire-to-cell displacements, driven by surrounding polymer motion in response to high temperatures and mechanical load. We hypothesize that the propensity for wire movement during environmental exposure damages the not-metallurgically bonded wire-gridline interface and contributes to LTSWI contact degradation. Because distinct from thermal expansion mismatches which damage traditionally soldered modules, current test protocols are likely not applying the intended acceleration factors to LTSWI modules. This work highlights how construction-specific accelerated testing may be needed for nontraditional module designs and provides a starting point for accurate LTSWI life assessment.
Fluid-fluid interfacial instability and subsequent fluid mixing are ubiquitous in nature and engineering. The hydrodynamic instability of fluid interfaces has long centered on the pressure gradient-driven long-wavelength Rayleigh-Taylor instability and the resonance-induced short-wavelength Faraday instability. However, neither instability alone can explain the dynamics when both mechanisms are present. We identify a previously unseen multi-modal instability emerging from their coexistence. When the denser fluid is polydimethylsiloxane, the mixed region at a high density contrast (Atwood number = 0.9) spans a vibration amplitude range approximately twice the gravitational acceleration. Using Floquet stability analysis, we show how vibrations govern transitions between the RT and Faraday instabilities, leading to contention between these instabilities rather than resonant enhancement. The initial transient growth is represented by the exponential modal growth of the most unstable Floquet exponent, along with its accompanying periodic behavior. Direct numerical simulations validate these findings and track interface breakup into the multiscale and nonlinear regimes. Specifically, we show that growing RT modes nonlinearly suppresses Faraday responses even when the initial growth rate of the Faraday instability is 3.63 times that of RT, so a bidirectional competition hinders their sustained coexistence.
While first-principles density functional theory modeling has become a vital tool to investigate defect properties in semiconductors, the lack of crystalline periodicity in pseudobinary random composition alloys, such as In1−xGaxAs, complicates such analyses. We present a simulation strategy to systematically take into account the variability in the local defect environment in order to predict statistical properties of neutral intrinsic defects in In1−xGaxAs. We use a comprehensive sampling from a modest-sized 64-atom special quasirandom structure (SQS) to define a statistically representative set of defects, and use a 512-atom hypercell, a 2×2×2 supercell of SQS supercells, to achieve cell-size convergence. We articulate an equivalent site principle and describe how it constrains atomic chemical reference energies in computation of defect formation energies in pseudobinary alloys. A simple protocol for estimating reference energies for the Ga and In atoms sharing the III site succeeds in obtaining the equivalence of defects at Ga-sites and In sites in the SQS supercell, (<30 meV differences in average formation energies). For III-site defects, such as the As antisite AsIII, the statistical variability in formation energies is modest, ≈0.1–0.2 eV. The variability in formation energy at As-site defects, such as the As vacancy vAs, can be much larger, >1 eV. The As antisite is shown to be a low-energy defect and the most likely to be present in as-grown materials, just as in GaAs. All other defects are higher-energy defects unlikely to be important in native material, but potentially important in radiation-damaged material. With a strong variability in defect energies, especially on the As-site, explicit consideration of statistical variability due to compositional randomness will be imperative for meaningful and quantitative comparisons to experiment.
Makarem, Sara; Gowda, Shivashree; Mohan, Ramya; Zare, Saman; Sadat, Nazmun S.; Brummel, Ian A.; Ma, Chung T.; Bin Hoque, Md S.; Hirt, Daniel; Islam, Md R.; Poon, Joseph; Ihlefeld, Jon F.; Esteves, Giovanni; Scott, Ethan A.; Hopkins, Patrick E.
The Wiedemann-Franz (WF) law correlates heat and charge transport in metals. However, the validity of this correlation remains an open-ended question, especially in the context of inelastic scattering at room temperature. To address this gap in knowledge, we perform independent measurements of the in-plane thermal and electrical conductivities across four AlCu (0.5% Cu) films [thickness ( h ) ≈ 174, 98, 53, and 24 nm] using optical pump-probe metrologies and four-point probe techniques, respectively. For in-plane thermal conductivity measurements, we utilize time-domain thermoreflectance, in both concentric and beam-offset configurations, and the time-resolved magneto-optic Kerr effect. Our results show that the WF law overpredicts the thermal conductivity by at least ∼10% in all films, thus demonstrating modest deviations in predicted thermal conductivity when applying the WF law to dilute AlCu films. Using infrared variable angle spectroscopic ellipsometry, we demonstrate increased electron scattering rates in the thinnest film ( h ≈ 24 nm), indicating electron-boundary scattering drives the reduction in in-plane thermal conductivity. This is generally an elastic scattering process, which is supported by our thermal conductivity measurements and analysis.
This paper studies Tikhonov regularization (ridge regression) parameter selection for problems in vibrations and acoustics. The selection method is based on a popular Bayesian method, but it incorporates measurements of sensor noise. The regularization parameter is closely related to the ratio of system input energy to noise energy, so noise measurements inform the inference procedure and improve parameter identification. In cases where standard Bayesian regularization identifies zero as the optimal regularization parameter, noise measurements guarantee a unique nonzero optimum. Sufficient theoretical criteria are developed for this guarantee. The method is verified in even-determined and under-determined configurations in an acoustic source localization simulation and a vibration load identification experiment. It is shown to yield significant improvements over existing empirical Bayesian regularization. Improvements are larger in the even-determined case and smaller in the under-determined case, wherein the inverse solution is less sensitive to the regularization parameter.
Presented in this document is a portion of the tests that exist in the Sierra Thermal/Fluids verification test suite. Each of these tests is run nightly with the Sierra/TF code suite and the results of the test checked under mesh refinement against the correct analytic result. For each of the tests presented in this document the test setup, derivation of the analytic solution, and comparison of the code results to the analytic solution is provided.
The SNL Sierra Mechanics code suite is designed to enable simulation of complex multiphysics scenarios. The code suite is composed of several specialized applications which can operate either in standalone mode or coupled with each other. Arpeggio is a supported utility that enables loose coupling of the various Sierra Mechanics applications by providing access to Framework services that facilitate the coupling.
The SNL-developed F3M and MAPIT tools have the capability to analyze MC&A approaches for nuclear facilities via facility process flow simulation and statistical tests. Improvements on the application of F3M and MAPIT in simulating a generic TRISO fuel fabrication facility were successfully completed. This modeling framework can support the U.S. DOE and industry stakeholders in developing MC&A approaches for fuel fabrication facilities via demonstration of regulatory compliance.
This report describes challenges associated with the hierarchical Bayesian approach to inform model-form uncertainty (MFU) representations, which are parameterized modifications to a mathematical models' governing equations to express uncertainty in form of the equations.
Accurate identification of material parameters is crucial for predictive modeling in computational mechanics. The two primary approaches in the experimental mechanics community for calibration from full-field digital image correlation data are known as finite element model updating (FEMU) and the virtual fields method (VFM). In VFM, the objective function is a squared mismatch between internal and external virtual work or power. In FEMU, the objective function quantifies the weighted mismatch between model predictions and corresponding experimentally measured quantities of interest. It is minimized by iteratively updating the parameters of an FE model. While FEMU is seen as more flexible, VFM is commonly used instead of FEMU due to its considerably greater computational expense. However, comparisons between the two methods usually involve approximations of gradients or sensitivities with finite difference schemes, thereby making direct assessments difficult. Hence, in this study, we compare VFM and FEMU in the context of numerically-exact sensitivities obtained through local sensitivity analyses and the application of automatic differentiation software. To this end, we conduct a series of test cases to assess both methods under practical challenges using a finite strain elastoplasticity model.
The SIERRA Low Mach Module: Fuego, henceforth referred to as Fuego, is the key element of the ASC fire environment simulation project. The fire environment simulation project is directed at characterizing both open large-scale pool fires and building enclosure fires. Fuego represents the turbulent, buoyantly-driven incompressible flow, heat transfer, mass transfer, combustion, soot, and absorption coefficient model portion of the simulation software.
This report summarizes accomplishments in the development and maintenance of modeling and simulation tools to support material accountancy of bulk nuclear facilities. In FY25, we added new capabilities to MAPIT (new statistical test, improved error handling), launched the open source F3M modeling library, and added three new facility models to the SSPM-L model library.
We present a curated, openly accessible dataset of 71 regional meteor events simultaneously recorded by optical and infrasound instrumentation between 2006 and 2011. These events were captured during an observational campaign using the all-sky cameras of the Southern Ontario Meteor Network and the co-located Elginfield Infrasound Array. Each entry provides optical trajectory measurements, infrasound waveforms, and atmospheric specification profiles. The integration of optical and acoustic data enables robust linkage between observed acoustic signals and specific points along meteor trajectories, offering new opportunities to examine shock wave generation, propagation, and energy deposition processes. This release fills a critical observational gap by providing the first validated, openly accessible archive of simultaneous optical–infrasound meteor observations that supports trajectory reconstruction, acoustic propagation modeling, and energy deposition analyses. By making these data openly available in a structured format, this work establishes a durable reference resource that advances reproducibility, fosters cross-disciplinary research, and underpins future developments in meteor physics, atmospheric acoustics, and planetary defense. Dataset: https://doi.org/10.5281/zenodo.15868512. Dataset License: CC-BY-NC
