Publications

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Thin-film coatings can be found everywhere in modern technological applications due to desirable electrical, mechanical, chemical, and optical properties. These properties directly depend upon the thin-film's microstructural features, which are themselves influenced by the materials and vapor-deposition processing conditions used for fabrication. As such, understanding processing-microstructure relationships is essential to designing thin-films with optimized properties, and discovering new processing conditions that allow for novel thin-films with multifunctional microstructures. Here, a short review is presented on recent developments that utilize the phase-field method to simultaneously model the vapor-deposition process and corresponding microstructure formation at the mesoscale. Phase-field-based vapor-deposition models that simulate thin-film growth of immiscible alloy and polycrystalline systems are highlighted in addition to machine-learning-based surrogate models that can facilitate accelerated high-fidelity simulations along with materials design and exploration studies.

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Solid state nuclear magnetic resonance (NMR) spectroscopy and small-to wide-angle X-ray scattering (SWAXS) methods were used to characterize the heterogeneous dynamics and polymer domain structure in rubber modified thermoset materials containing the diglycidyl ether of bisphenol A (DGEBA) epoxy resin and a mixture of Jeffamine reactive rubber and 4,4-diaminodicyclohexylmethane (PACM) amine curing agent. The polymer chain dynamics and morphologies as a function of the PACM/Jeffamine ratio were determined. Using dipolar-filtered NMR experiments, the resulting networks are shown to be composed of mobile and rigid regions that are separated on nanometer length scales, along with a dynamically immobilized interface region. Proton NMR spin diffusion experiments measured the dimensions of the mobile phase to range between 9 and 66 nm and varied with the relative PACM concentration. Solid state 13C magic angle spinning NMR experiments show that the highly mobile phase is composed entirely of the dynamically flexible polyether chains of the Jeffamine rubber, the immobilized interface region is a mixture of DGEBA, PACM, and the Jeffamine rubber, with the PACM cross-linked to DGEBA predominantly residing in the rigid phase. The SWAXS results showed compositional nanophase separation spanning the 11–77 nm range. These measurements of the nanoscale compositional and dynamic heterogeneity provide molecular level insight into the very broad and controllable glass transition temperature distributions observed for these highly cross-linked polymer networks.

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In this work we employ an encoder–decoder convolutional neural network to predict the failure locations of porous metal tension specimens based only on their initial porosities. The process we model is complex, with a progression from initial void nucleation, to saturation, and ultimately failure. The objective of predicting failure locations presents an extreme case of class imbalance since most of the material in the specimens does not fail. In response to this challenge, we develop and demonstrate the effectiveness of data- and loss-based regularization methods. Since there is considerable sensitivity of the failure location to the particular configuration of voids, we also use variational inference to provide uncertainties for the neural network predictions. We connect the deterministic and Bayesian convolutional neural network formulations to explain how variational inference regularizes the training and predictions. We demonstrate that the resulting predicted variances are effective in ranking the locations that are most likely to fail in any given specimen.

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This document is aimed at providing guidance to the National Nuclear Security Administration’s (NNSA) Office of International Nuclear Security’s (INS) country and regional teams for implementing effective physical protection systems (PPSs) for nuclear power plants (NPPs) to prevent the radiological consequences of sabotage. This recommendation document includes input from the Physical Protection Functional Team (PPFT), the Response Functional Team (RFT), and the Sabotage Functional Team (SFT) under INS. Specifically, this document provides insights into increasing and sustaining physical protection capabilities at INS partner countries’ NPP sites. Nuclear power plants should consider that the intent of this document is to provide a historical context as well as technologies and methodologies that may be applied to improve physical protection capabilities. It also refers to relevant guidance from the International Atomic Energy Agency (IAEA) and the U.S. Nuclear Regulatory Commission (NRC).

Ferroelectric HfO2-based materials hold great potential for the widespread integration of ferroelectricity into modern electronics due to their compatibility with existing Si technology. Earlier work indicated that a nanometre grain size was crucial for the stabilization of the ferroelectric phase. This constraint, associated with a high density of structural defects, obscures an insight into the intrinsic ferroelectricity of HfO2-based materials. Here we demonstrate that stable and enhanced polarization can be achieved in epitaxial HfO2 films with a high degree of structural order (crystallinity). An out-of-plane polarization value of 50 μC cm–2 has been observed at room temperature in Y-doped HfO2(111) epitaxial thin films, with an estimated full value of intrinsic polarization of 64 μC cm–2, which is in close agreement with density functional theory calculations. The crystal structure of films reveals the Pca21 orthorhombic phase with small rhombohedral distortion, underlining the role of the structural constraint in stabilizing the ferroelectric phase. Our results suggest that it could be possible to exploit the intrinsic ferroelectricity of HfO2-based materials, optimizing their performance in device applications.

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The D-value or dangerous quantity system was designed by the International Commission for Radiological Protection for the determination of source protection categories that can be used to reduce the likelihood of accidents, the consequences of which could result in harm to individuals or costly or expensive cleanup. The process includes multiple scenarios for exposure and two different approaches to the evaluation of detriment. This document provides an example calculation using ¹³⁷Cs to walk through the complex process of determining its D-value in the hopes of making the process easily understandable.

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