Publications

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This work has started the process of extending nanometer-scale comprehensive microanalysis to the 3rd dimension by combining full x-ray spectral imaging with previously developed computed tomography techniques whereby we acquire a series of spectral images for a large number of projections of the same specimen in the transmission electron microscope and then analyze the composite computed tomographic spectral image data prior to application of existing tomographic reconstruction software. We have demonstrated a needle-shaped specimen geometry (shape/size and preparation method) by focused ion beam preparation and acquisition and analysis of a complete tomographic spectral image on a test material consisting of fine-grained Ni with sub-10 nm alumina particles.

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Controlling metallic nanoparticle (NP) interactions plays a vital role in the development of new joining techniques (nanosolder) that bond at lower processing temperatures but remain viable at higher temperatures. The pr imary objective of this project is t o develop a fundamental understanding of the actual reaction processes, associated atomic mechanisms, and the resulting microstructure that occur during thermally - driven bond formation concerning metal - metal nano - scale (%3C50nm) interfaces. In this LDRD pr oject, we have studied metallic NPs interaction at the elevated temperatures by combining in - situ transmission electron microscopy (TEM ) using an aberration - corrected scanning transmission electron microscope (AC - STEM) and atomic - scale modeling such as m olecular dynamic (MD) simulations. Various metallic NPs such as Ag, Cu and Au are synthesized by chemical routines. Numerous in - situ e xperiments were carried out with focus of the research on study of Ag - Cu system. For the first time, using in - situ STEM he ating experiments , we directly observed t he formation of a 3 - dimensional (3 - D) epitaxial Cu - Ag core - shell nanoparticle during the thermal interaction of Cu and Ag NPs at elevated temperatures (150 - 300 o C). The reaction takes place at temperatures as low as 150 o C and was only observed when care was taken to circumvent the effects of electron beam irradiation during STEM imaging. Atomic - scale modeling verified that the Cu - Ag core - shell structure is energetically favored, and indicated that this phenomenon is a nano - scale effect related to the large surface - to - volume ratio of the NPs. The observation potentially can be used for developing new nanosolder technology that uses Ag shell as the "glue" that stic ks the particles of Cu together. The LDRD has led to several journal publications and numerous conference presentations, and a TA. In addition, we have developed new TEM characterization techniques and phase - field modeling tools that can be used for future materials research at Sandia. Acknowledgeme nts This work was supported by the Laboratory Directed Research and Development (LDRD) program of Sandia National Laboratories. Sandia National Laboratories is a multi - program laboratory managed and operated by Sandia Corporation, a wholly owned subsidia ry of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE - AC04 - 94AL85000.

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FY2014 technical report of our project funded by DNN R&D that leverages advanced inference methods developed for medical and adaptive imaging to address arms control applications. We seek a method to acquire and analyze imaging data of declared treaty-accountable items without creating an image of those objects or otherwise storing or revealing any classified information. Such a method would avoid the use of classified-information barriers. We present our progress on FY2014 tasks defined in our life-cycle plan. We also describe some future work that is part of the continuation of this project in FY2015 and beyond as part of a venture that joins ours with a related PNNL project.

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A new theoretical basis is derived for tracing optical rays within a finite-element (FE) volume. The ray-trajectory equations are cast into the local element coordinate frame and the full finite-element interpolation is used to determine instantaneous index gradient for the ray-path integral equation. The FE methodology (FEM) is also used to interpolate local surface deformations and the surface normal vector for computing the refraction angle when launching rays into the volume, and again when rays exit the medium. The method is implemented in the Matlab(TM) environment and compared to closed- form gradient index models. A software architecture is also developed for implementing the algorithms in the Zemax(TM) commercial ray-trace application. A controlled thermal environment was constructed in the laboratory, and measured data was collected to validate the structural, thermal, and optical modeling methods.

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The 2014 WSEAT X-Prize is modeled as a double blind study to challenge the computational and material mechanics communities methodologies to develop better capabilities in modeling and experimentation to predict the failure in ductile metals. The challenge is presented as a distinct, yet relatively, simple geometry with all reported modeling predictions blind to each of the modeling teams. The experimental testing is validated by two independent test labs to confirm the experimentally observed behavior and results are unbiased and repeatable. The WSEAT X-Prize was issued to both external participants and internal participants as the Sandia Fracture Challenge 2 (SFC2) on May 30, 2014. A Challenge Supplemental Information Packet was sent to participants on August 13, 2014 to Prior years SFCs focused on the ability to predict failures under a quasi-static loading condition that focused on either a shear or tensile-dominated failure mode. This year’s challenge focuses on a geometry with a shear and/or tensile-dominated failure mode influenced by a moderate strain-rate ductile fracture in a metallic alloy.

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This report summarizes the result of a NEAMS project focused on sensitivity analysis of the heat transfer model in the gap between the fuel rod and the cladding used in the BISON fuel performance code of Idaho National Laboratory. Using the gap heat transfer models in BISON, the sensitivity of the modeling parameters and the associated responses is investigated. The study results in a quantitative assessment of the role of various parameters in the analysis of gap heat transfer in nuclear fuel.

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The fifth Fundamental Science with Pulsed Power: Research Opportunities and User Meeting was held in Albuquerque, NM, July 20-­23, 2014. The purpose of the workshop was to bring together leading scientists in four research areas with active fundamental science research at Sandia’s Z facility: Magnetized Liner Inertial Fusion (MagLIF), Planetary Science, Astrophysics, and Material Science. The workshop was focused on discussing opportunities for high-­impact research using Sandia’s Z machine, a future 100 GPa class facility, and possible topics for growing the academic (off-Z-campus) science relevant to the Z Fundamental Science Program (ZFSP) and related projects in astrophysics, planetary science, MagLIF- relevant magnetized HED science, and materials science. The user meeting was for Z collaborative users to: a) hear about the Z accelerator facility status and plans, b) present the status of their research, and c) be provided with a venue to meet and work as groups. Following presentations by Mark Herrmann and Joel Lash on the fundamental science program on Z and the status of the Z facility where plenary sessions for the four research areas. The third day of the workshop was devoted to breakout sessions in the four research areas. The plenary-­ and breakout sessions were for the four areas organized by Dan Sinars (MagLIF), Dylan Spaulding (Planetary Science), Don Winget and Jim Bailey (Astrophysics), and Thomas Mattsson (Material Science). Concluding the workshop were an outbrief session where the leads presented a summary of the discussions in each working group to the full workshop. A summary of discussions and conclusions from each of the research areas follows and the outbrief slides are included as appendices.

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A method is described for applying a sequence of peridynamic models with different length scales concurrently to subregions of a body. The method allows the smallest length scale, and therefore greatest spatial resolution, to be focused on evolving defects such as cracks. The peridynamic horizon in each of the models is half of that of the next model in the sequence. The boundary conditions on each model are provided by the solution predicted by the model above it. Material property characterization for each model is derived by coarse-graining the more detailed resolution in the model below it. Implementation of the multiscale method in the PDMS code is described. Examples of crack growth modeling illustrate the ability of the method to reproduce the main features of crack growth seen in a model with uniformly small resolution. Comparison of the multiscale model results with XFEM and cohesive elements is also given for a crack growth problem.

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A Na + ion conducting polyethylene oxide membrane is developed for an organic electrolyte redox flow battery that utilizes anion radical mediators. To achieve high specific ionic conductivity, tetraethyleneglycol dimethylether (TEGDME) is used as a plasticizer to reduce crystallinity and increase the free volume of the gel film. This membrane is physically and chemically stable in TEGDME electrolyte that contains highly reactive biphenyl anion radical mediators.

Nitrogen gas N 2 can be reduced to nitride N -3 in molten LiCl-KCl eutectic salt electrolyte. However, the direct oxidation of N -3 back to N 2 is kinetically slow and only occurs at high overvoltage. The overvoltage for N -3 oxidation can be eliminated by coordinating the N -3 with BN to form the dinitridoborate (BN 2 -3 ) anion which forms a 1-D conjugated linear inorganic polymer with -Li-N-B-N- repeating units. This polymer precipitates out of solution as Li 3 BN 2 which becomes a metallic conductor upon delithiation. Li 3 BN 2 is oxidized to Li + + N 2 + BN at about the N 2 /N -3 redox potential with very little overvoltage. In this report we evaluate the N 2 /N -3 redox couple as a battery anode for energy storage.

Flow battery energy storage systems can support renewable energy generation and increase energy efficiency. But, presently, the costs of flow battery energy storage systems can be a significant barrier for large-scale market penetration. For cost- effective systems to be produced, it is critical to optimize the selection of materials and components simultaneously with the adherence to requirements and manufacturing processes to allow these batteries and their manufacturers to succeed in the market by reducing costs to consumers. This report analyzes performance, safety, and testing requirements derived from applicable regulations as well as commercial and military standards that would apply to a flow battery energy storage system. System components of a zinc-bromine flow battery energy storage system, including the batteries, inverters, and control and monitoring system, are discussed relative to manufacturing. The issues addressed include costs and component availability and lead times. A service and support model including setup, maintenance and transportation is outlined, along with a description of the safety-related features of the example flow battery energy storage system to promote regulatory and environmental, safety, and health compliance in anticipation of scale manufacturing.

Magnetic nitrides, if manufactured in bulk form, would provide designers of transformers and inductors with a new class of better performing and affordable soft magnetic materials. According to experimental results from thin films and/or theoretical calculations, magnetic nitrides would have magnetic moments well in excess of current state of the art soft magnets. Furthermore, magnetic nitrides would have higher resistivities than current transformer core materials and therefore not require the use of laminates of inactive material to limit eddy current losses. However, almost all of the magnetic nitrides have been elusive except in difficult to reproduce thin films or as inclusions in another material. Now, through its ability to reduce atmospheric nitrogen, the electrochemical solution growth (ESG) technique can bring highly sought after (and previously inaccessible) new magnetic nitrides into existence in bulk form. This method utilizes a molten salt as a solvent to solubilize metal cations and nitrogen ions produced electrochemically and form nitrogen compounds. Unlike other growth methods, the scalable ESG process can sustain high growth rates (~mm/hr) even under reasonable operating conditions (atmospheric pressure and 500 °C). Ultimately, this translates into a high throughput, low cost, manufacturing process. The ESG process has already been used successfully to grow high quality GaN. Below, the experimental results of an exploratory express LDRD project to access the viability of the ESG technique to grow magnetic nitrides will be presented.

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The peridynamic theory is an extension of traditional solid mechanics in which the field equations can be applied on discontinuities, such as growing cracks. This paper proposes a bond damage model within peridynamics to treat the nucleation and growth of cracks due to cyclic loading. Bond damage occurs according to the evolution of a variable called the "remaining life" of each bond that changes over time according to the cyclic strain in the bond. It is shown that the model reproduces the main features of S-N data for typical materials and also reproduces the Paris law for fatigue crack growth. Extensions of the model account for the effects of loading spectrum, fatigue limit, and variable load ratio. A three-dimensional example illustrates the nucleation and growth of a helical fatigue crack in the torsion of an aluminum alloy rod.

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We created a highly efficient, universal 3D quant um transport simulator. We demonstrated that the simulator scales linearly - both with the problem size (N) and number of CPUs, which presents an important break-through in the field of computational nanoelectronics. It allowed us, for the first time, to accurately simulate and optim ize a large number of realistic nanodevices in a much shorter time, when compared to other methods/codes such as RGF[%7EN 2.333 ]/KNIT, KWANT, and QTBM[%7EN 3 ]/NEMO5. In order to determine the best-in-class for different beyond-CMOS paradigms, we performed rigorous device optimization for high-performance logic devices at 6-, 5- and 4-nm gate lengths. We have discovered that there exists a fundamental down-scaling limit for CMOS technology and other Field-Effect Transistors (FETs). We have found that, at room temperatures, all FETs, irre spective of their channel material, will start experiencing unacceptable level of thermally induced errors around 5-nm gate lengths.

Sandia National Laboratories has prepared a cost estimate budgetary planning for the IDC Reengineering Phase 2 & 3 effort. This report provides the cost estimate and describes the methodology, assumptions, and cost model details used to create the cost estimate.

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Training a person in a new knowledge base or skill set is extremely time consuming and costly, particularly in highly specialized domains such as the military and the intelligence community. Recent research in cognitive neuroscience has suggested that a technique called transcranial direct current stimulation (tDCS) has the potential to revolutionize training by enabling learners to acquire new skills faster, more efficiently, and more robustly (Bullard et al., 2011). In this project, we tested the effects of tDCS on two types of memory performance that are critical for learning new skills: associative memory and working memory. Associative memory is memory for the relationship between two items or events. It forms the foundation of all episodic memories, so enhancing associative memory could provide substantial benefits to the speed and robustness of learning new information. We tested the effects of tDCS on associative memory, using a real-world associative memory task: remembering the links between faces and names. Working memory refers to the amount of information that can be held in mind and processed at one time, and it forms the basis for all higher-level cognitive processing. We investigated the degree of transfer between various working memory tasks (the N-back task as a measure of verbal working memory, the rotation-span task as a measure of visuospatial working memory, and Raven's progressive matrices as a measure of fluid intelligence) in order to determine if tDCS-induced facilitation of performance is task-specific or general.

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The U.S. Department of Energy Strategic Petroleum Reserve stores crude oil in caverns solution-mined in salt domes along the Gulf Coast of Louisiana and Texas. The CaveMan software program has been used since the late 1990s as one tool to analyze pressure mea- surements monitored at each cavern. The purpose of this monitoring is to catch potential cavern integrity issues as soon as possible. The CaveMan software was written in Microsoft Visual Basic, and embedded in a Microsoft Excel workbook; this method of running the CaveMan software is no longer sustainable. As such, a new version called CaveMan Enter- prise has been developed. CaveMan Enterprise version 1.0 does not have any changes to the CaveMan numerical models. CaveMan Enterprise represents, instead, a change from desktop-managed work- books to an enterprise framework, moving data management into coordinated databases and porting the numerical modeling codes into the Python programming language. This document provides a report of the code validation and verification testing.

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The MueLu tutorial is written as a hands-on tutorial for MueLu, the next generation multigrid framework in Trilinos. It covers the whole spectrum from absolute beginners’ topics to expert level. Since the focus of this tutorial is on practical and technical aspects of multigrid methods in general and MueLu in particular, the reader is expected to have a basic understanding of multigrid methods and its general underlying concepts. Please refer to multigrid textbooks (e.g. [1]) for the theoretical background.

Adaptive Thinking has been defined here as the capacity to recognize when a course of action that may have previously been effective is no longer effective and there is need to adjust strategy. Research was undertaken with human test subjects to identify the factors that contribute to adaptive thinking. It was discovered that those most effective in settings that call for adaptive thinking tend to possess a superior capacity to quickly and effectively generate possible courses of action, as measured using the Category Generation test. Software developed for this research has been applied to develop capabilities enabling analysts to identify crucial factors that are predictive of outcomes in fore-on-force simulation exercises.

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