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Robust Technique for Measuring and Simulating Silicon Wafer Quality Characteristics that Enable the Prediction of Solar Cell Electrical Performance of MEMC Silicon Wafer. Cooperative Research and Development Final Report, CRADA Number CRD-11-438

NREL and MEMC Electronic Materials are interested in developing a robust technique for monitoring material quality of mc-Si and mono-Si wafers -- a technique that can provide relevant data to accurately predict the performance of solar cells fabricated on them. Previous work, performed under two TSAs between NREL and MEMC, has established that dislocation clusters are the dominant performance-limiting factor in MEMC mc-Si solar cells. The work under this CRADA will go further in verifying these results on a larger data set, evaluate possibilities of faster method(s) for mapping dislocations in wafers/ingots, understanding dislocation generation during ingot casting, and helping MEMC to have an internal capability for basic characterization that will provide feedback needed for more accurate crystallization simulations. NREL has already developed dislocation mapping technique and developed a basic electronic model (called Network Model) that uses spatial distribution of dislocations to predict the cell performance. In this CRADA work, we will use these techniques to: (i) establish dislocation, grain size, and grain orientation distributions of the entire ingots (through appropriate DOE) and compare these with theoretical models developed by MEMC, (ii) determine concentrations of some relevant impurities in selected wafers, (iii) evaluate potential of using photoluminescence for dislocation mapping and identification of recombination centers, (iv) evaluate use of diode array analysis as a detailed characterization tool, and (v) establish dislocation mapping as a wafer-quality monitoring tool for commercial mc-Si production.

14 SOLAR ENERGY↗

DOE-EM/HBCU Projects for Environmental Management Research and Workshop Development at SCSU [Conference Papers/Proceedings]. Final Report

The Department of Energy’s Office of Environmental Management (DOE-EM) established a Memorandum of Understanding (MOU) with nine HBCUs in South Carolina and Northeast Georgia. The nine HBCUs (Allen University, Benedict College, Claflin University, Clinton Junior College, Demark Technical College, Morris College, South Carolina State University, Voorhees College and Paine College of Northeast Georgia) have formulated a consortium to address the technical and workforce development needs of the DOE’s Office of Environmental Management. These institutions have the qualifications and expertise to provide the technical cooperation and operations support in the areas of environmental remediation, nuclear regulatory and transportation safety, modeling, technology transfer and workforce development. Several of the HBCUs have received awards from the DOE to address issues related to ground water, surface water, plant communities, the development of an interdisciplinary waste management institute, and the establishment of an environmental science field station. Also, the acquisition of these grant awards have afforded the participating institutions with the ability to instruct students by providing them with the appropriate skill sets to address the future employment needs of DOE to include: Hands-on field experiences; Classroom demonstrations; and, Research and education experiences. South Carolina State University will build upon its existing relationships with DOE-EM by creating a "pipeline" for minorities in Mathematics, Science & Technology, Engineering, Research, and other related fields. Students will be specifically trained and mentored to enter the DOE workforce in these technical areas of need. The integration of technology in research and education is essential for meeting the demanding need to develop a workable mechanism to optimize the effectiveness of research and education in this nation. This is extremely critical in this age of unprecedented technological advances when information delivery, training, and continuous research to improve performance and skill enhancement hold the key to competition. This development relies on a program of applied science to identify and help implement the technologies, as well as programs that energize and mentor the next generation of scientists and engineers. To foster these goals, SCSU proposes research and educational projects that will support the integration of technology in research and education.

54 ENVIRONMENTAL SCIENCES↗

Final Report. Coupled simulations of Antarctic Ice-sheet/ocean interactions using POP and CISM

The project performed under this award, referred to from here on as CLARION (CoupLed simulations of Antarctic Ice-sheet/Ocean iNteractions), included important advances in two models of ice sheet and ocean interactions. Despite its short duration (one year), the project made significant progress on its three major foci. First, together with collaborator Daniel Martin at Lawrence Berkeley National Laboratory (LBNL), I developed the POPSICLES coupled ice sheet-ocean model to the point where it could perform a number of pan-Antarctic simulations under various forcing conditions. The results were presented at a number of major conferences and workshops worldwide, and are currently being incorporated into two manuscripts in preparation.

54 ENVIRONMENTAL SCIENCES↗

Final Report. The 2015 Conference on the Dynamics of Molecular Collisions

The 25th The Conference on the Dynamics of Molecular Collisions (DMC) was held from July 12-17, 2015. The Conference provides a unique platform and focal point for the gathering of experimentalists and theoreticians in the field of chemical dynamics. Since its inauguration in 1965, it has played an irreplaceable role in the development of this field and of many distinguished careers. This 25th meeting was highly successful. We held ten oral sessions and four poster sessions. Nobel Laureate Yuan T. Lee presented the keynote lecture. At this meeting, celebrating 50 years of chemical reaction dynamics, one hundred thirty-seven attendees participated, forty-two talks were presented as well as fifty-nine posters.Many attendees remarked that it was the “best meeting of the year.” Results from the meeting and other contributions were collected in a special issue of the Journal of Physical Chemistry A, published December 17, 2015. With this proposal we sought support for students, post-doctoral researchers and junior scientists who needed financial support. The Department of Energy has a large program in gas phase chemistry and many of the speakers and session chairs at the meeting are presently supported by DOE, including Professor Millard Alexander and Carl Lineberger, the recipents of the 2015 Herschbach Prizes that were awarded at the meeting. Funds were used to supplement registration fees for students and post-docs and to cover registration fees for the six selected “hot topic” presentations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Short Distance of Nuclei - Mining the Wealth of Existing Jefferson Lab Data - Final Report

Over the last fifteen years of operation, the Jefferson Lab CLAS Collaboration has performed many experiments using nuclear targets. Because the CLAS detector has a very large acceptance and because it used a very open (i.e., nonspecific) trigger, there is a vast amount of data on many different reaction channels yet to be analyzed. The goal of the Jefferson Lab Nuclear Data Mining grant was to (1) collect the data from nuclear target experiments using the CLAS detector, (2) collect the associated cuts and corrections used to analyze that data, (3) provide non-expert users with a software environment for easy analysis of the data, and (4) to search for interesting reaction signatures in the data. We formed the Jefferson Lab Nuclear Data Mining collaboration under the auspices of this grant. The collaboration successfully carried out all of our goals. Dr. Gavalian, the data mining scientist, created a remarkably user-friendly web-based interface to enable easy analysis of the nuclear-target data by non-experts. Data from many of the CLAS nuclear target experiments has been made available on servers at Old Dominion University. Many of the associated cuts and corrections have been incorporated into the data mining software. The data mining collaboration was extraordinarily successful in finding interesting reaction signatures in the data. Our paper Momentum sharing in imbalanced Fermi systems was published in Science. Several analyses of CLAS data are continuing and will result in papers after the end of the grant period. We have held several analysis workshops and have given many invited talks at international conferences and workshops related to the data mining initiative. Our initiative to maximize the impact of data collected with CLAS in the 6-GeV era was very successful. During the hiatus between the end of 6-GeV experiments and the beginning of 12-GeV experiments, our collaboration and the physics community at large benefited tremendously from the Jefferson Lab Nuclear Data Mining effort.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Evolution in Cloud Population Statistics of the MJO. From AMIE Field Observations to Global-Cloud Permitting Models final report Version 1

Methods of convective/stratiform precipitation classification and surface rain rate estimation based on the Atmospheric Radiation Measurement (ARM) program cloud radar measurements were developed and evaluated. Simultaneous and collocated observations of the Ka-band ARM zenith radar (KAZR), two scanning precipitation radars (NCAR S-PolKa and Texas A&M University SMART-R), and surface precipitation during the DYNAMO/AMIE field campaign were used. The motivation of this study is to apply the unique long-term ARM cloud radar observations without accompanying precipitation radars to the study of cloud lifecycle and precipitation features under different weather and climate regimes.

08 HYDROGEN↗

Quantum Materials at the Nanoscale - Final Report

The central aim of the Quantum Materials at the Nanoscale (QMN) cluster was to understand and control collective behavior involving the interplay of spins, orbitals, and charges, which governs many scientifically interesting and technologically important phenomena in numerous complex materials. Because these phenomena involve various competing interactions, and influence properties on many different length and energy scales in complex materials, tackling this important area of study motivated a collaborative effort that combined the diverse capabilities of QMN cluster experimentalists, the essential theoretical analysis provided by QMN cluster theorists, and the outstanding facilities and staff of the FSMRL. During the funding period 2007-2014, the DOE cluster grant for the Quantum Materials at the Nanoscale (QMN) cluster supported, at various times, 15 different faculty members (14 in Physics and 1 in Materials Science and Engineering), 7 postdoctoral research associates, and 57 physics and materials science PhD students. 41 of these PhD students have since graduated and have gone on to a variety of advanced technical positions at universities, industries, and national labs: 25 obtained postdoctoral positions at universities (14), industrial labs (2 at IBM), DOE national facilities (3 at Argonne National Laboratory, 1 at Brookhaven National Lab, 1 at Lawrence Berkeley National Lab, and 1 at Sandia National Lab), and other federal facilities (2 at NIST); 13 took various industrial positions, including positions at Intel (5), Quantum Design (1), Lasque Industries (1), Amazon (1), Bloomberg (1), and J.P. Morgan (1). Thus, the QMN grant provided the essential support for training a large number of technically advanced personnel who have now entered key national facilities, industries, and institutions. Additionally, during the period 2007-2015, the QMN cluster produced 159 publications (see pages 14-23), including 23 papers published in Physical Review Letters; 16 papers in Nature, Nature Physics, Nature Materials, or Nature Communications; 4 papers in Science, and 8 papers in Applied Physics Letters. In this report, we provide some key highlights of the collaborative projects in which the QMN cluster members have been involved since 2007.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

ORNL Evaluation of Electrabel Safety Cases for Doel 3 / Tihange 2: Final Report

Oak Ridge National Laboratory (ORNL) performed a detailed technical review of the 2015 Electrabel (EBL) Safety Cases prepared for the Belgium reactor pressure vessels (RPVs) at Doel 3 and Tihange 2 (D3/T2). The Federal Agency for Nuclear Control (FANC) in Belgium commissioned ORNL to provide a thorough assessment of the existing safety margins against cracking of the RPVs due to the presence of almost laminar flaws found in each RPV. Initial efforts focused on surveying relevant literature that provided necessary background knowledge on the issues related to the quasilaminar flaws observed in D3/T2 reactors. Next, ORNL proceeded to develop an independent quantitative assessment of the entire flaw population in the two Belgian reactors according to the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code, Section XI, Appendix G, Fracture Toughness Criteria for Protection Against Failure, New York (1992 and 2004). That screening assessment of all EBL-characterized flaws in D3/T2 used ORNL tools, methodologies, and the ASME Code Case N-848, Alternative Characterization Rules for QuasiLaminar Flaws . Results and conclusions from the ORNL flaw acceptance assessments of D3/T2 were compared with those from the 2015 EBL Safety Cases. Specific findings of the ORNL evaluation of that part of the EBL structural integrity assessment focusing on stability of the flaw population subjected to primary design transients include the following: ORNL s analysis results were similar to those of EBL in that very few characterized flaws were found not compliant with the ASME (1992) acceptance criterion. ORNL s application of the more recent ASME Section XI (2004) produced only four noncompliant flaws, all due to LOCAs. The finding of a greater number of non-compliant flaws in the EBL screening assessment is due principally to a significantly more restrictive (conservative) criterion for flaw size acceptance used by EBL. ORNL s screening assessment results (obtained using an analysis methodology different from that of EBL) are interpreted herein as confirming the EBL screening results for D3/T2. ORNL s independent refined analysis demonstrated the EBL-characterized flaw 1660, which is non-compliant in the ORNL and EBL screening assessment, is rendered compliant when modeled as a more realistic individual quasi-laminar flaw using a 3-D XFEM analysis approach. ORNL s and EBL s refined analyses are in good agreement for the flaw 1660 close to the clad/base metal interface; ORNL is not persuaded that repeating this exercise for more than one non-compliant flaw is necessary to accept the EBL conclusions derived from the aggregate of EBL refined analysis results. ORNL General Conclusions Regarding the Structural Integrity Assessment (SIA) Conducted by EBL for D3/T2 Based on comparative evaluations of ORNL and EBL SIA analyses and on consideration of other results, ORNL is in agreement with the general conclusions reported by Electrabel in their RPV D3/T2 Technical Summary Note of April 14, 2015: More than 99 percent of flaws in D3/T2 meet the defined screening criterion, rendering them benign with respect to initiation in the event of a design transient. Refined analyses of non-compliant flaws from the screening assessment indicate that only 11 of the 16196 detected flaws have a critical reference-temperature material index (designated RTNDT) that implies the possibility of the initiation of cleavage fracture at some future time. For those 11 2 flaws, the calculated margin in RTNDT (a measure of acceptable embrittlement relative to end-ofservice-life conditions) is significant, being greater than 80 C. Fatigue crack growth is not a concern in the flaw-acceptability analyses. Primary stress re-evaluation confirms that the collapse pressure is more than 1.5 times the design pressure in the presence of defects detected in D3/T2. Sufficient conservatisms are built into the input data and into the different steps of the SIA; in some cases, those conservatisms are quantified and imply that additional margins exist in the SIA. Taken as a whole, the foregoing results and conclusions confirm the structural integrity of Doel 3 and Tihange 2 under all design transients with ample margin in the presence of the 16196 detected flaws.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Validation Testing for Automated Solubility Measurement Equipment Final Report

Laboratory tests have been completed to test the validity of automated solubility measurement equipment using sodium nitrate and sodium chloride solutions (see test plan WRPS-1404441, “Validation Testing for Automated Solubility Measurement Equipment”). The sodium nitrate solution results were within 2-3% of the reference values, so the experiment is considered successful using the turbidity meter. The sodium chloride test was done by sight, as the turbidity meter did not work well using sodium chloride. For example, the “clear” turbidity reading was 53 FNU at 80 °C, 107 FNU at 55 °C, and 151 FNU at 20 °C. The sodium chloride did not work because it is granular and large; as the solution was stirred, the granules stayed to the outside of the reactor and just above the stir bar level, having little impact on the turbidity meter readings as the meter was aimed at the center of the solution. Also, the turbidity meter depth has an impact. The salt tends to remain near the stir bar level. If the meter is deeper in the slurry, it will read higher turbidity, and if the meter is raised higher in the slurry, it will read lower turbidity (possibly near zero) because it reads the “clear” part of the slurry. The sodium chloride solution results, as measured by sight rather than by turbidity instrument readings, were within 5-6% of the reference values.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Final Report. Grant DOE DE-FG02-04ER54768

The magnetized spherical implosion campaign funded by this grant is summarized in this progress report. The main goal of this grant was to improve the seed eld generator MIFEDS (Magneto- Inertial Fusion Energy Delivery System) on the OMEGA laser to enable experiments at high elds (> 8 T) and to carry out magnetized spherical implosion experiments to study the e ect of magnetic elds on the fusion yield. New experiments were carried out in the last budget period to study the e ect of higher elds and shaped laser pulses. These new experiments improved the magnetized implosion database and allowed us to improve the con dence of our conclusions with respect to the e ect of magnetic elds on implosion performance. The main conclusion is that adding magnetic eld leads to a 30% higher neutron yield, but using seed magnetic eld higher than 8 T does not further increase the neutron yield. A further conclusion is that the yield enhancement due to the magnetic eld is approximately independent of the laser pulse shape.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Final Report for EPSCoR Implementation Award DE-FG02-08ER46528 to University of Tennessee

With the completion of the Spallation Neutron Source (SNS) and upgrading of the High-Flux Isotope Reactor (HFIR) at the Oak Ridge National Laboratory (ORNL) the state of Tennessee now leads the world in the capability of neutron scattering research. This project aimed at directing the great impact of these facilities to researchers in the EPSCoR states, Tennessee in particular, by creating a research collaboration network around these facilities. The plan consisted of two parts: (1) Direct effort to increase the user base through the travel fellowship for graduate students and faculty from the EPSCoR states to use the neutron facilities at the ORNL, and through workshops and schools on the application of neutron scattering, and (2) Research collaboration among the core participants from UTK, ORNL and other states. The EPSCoR Travel Fellowship Program has supported over 300 distinct and 600 cumulative neutron facility users and over 250 workshop participants, with the total of nearly 600 distinct recipients. This program has been highly popular particularly among young faculty members who often have difficulty in raising travel funds, and enabled participation of young graduate students to neutron research. This program has been the foundation of this project. We supported several educational workshops, organized one (“neutrons for novice”) by ourselves each year, targeting non-users of neutron scattering. These efforts significantly contributed to expand the neutron user base among the EPSCoR states. The core research targeted condensed matter physics and soft matter sciences. The core research groups participating in this project include not only researchers from Tennessee but those from Kansas, South Carolina, Puerto Rico and Louisiana, making this project a national, rather than regional, enterprise. Collaborations that were seeded by this project have grown into two major projects, one in materials science (irradiation effects on high-entropy alloys) and the other in soft matter sciences (bio-membranes). Through this project we promoted the use of neutron scattering, particularly in biological and life sciences and in energy sciences, and facilitated the DOE investment in this field to impact wide fields of science and engineering. This project was administered through the Joint Institute for Neutron Sciences (JINS) of the University of Tennessee (UT) and ORNL. JINS is jointly supported by both UT and ORNL, and participate in organizing workshops and schools to promote the use of neutron scattering.

36 MATERIALS SCIENCE↗

Consortium for Algal Biofuel Commercialization (CAB-COMM) Final Report

The Consortium for Algal Biofuel Commercialization (CAB-Comm) was established in 2010 to conduct research to enable commercial viability of alternative liquid fuels produced from algal biomass. The main objective of CAB-Comm was to dramatically improve the viability of algae as a source of liquid fuels to meet US energy needs, by addressing several significant barriers to economic viability. To achieve this goal, CAB-Comm took a diverse set of approaches on three key aspects of the algal biofuels value chain: crop protection; nutrient utilization and recycling; and the development of genetic tools. These projects have been undertaken as collaboration between six academic institutions and two industrial partners: University of California, San Diego; Scripps Institution of Oceanography; University of Nebraska, Lincoln; Rutgers University; University of California, Davis; Johns Hopkins University; Sapphire Energy; and Life Technologies.

09 BIOMASS FUELS↗

Final Report for the project “The Electron Diffusion Region in 3D Spontaneous Magnetic Reconnection”

The DOE award, Grant ER55099, supported in part three graduate students (now Drs. A. Le, O. Ohia and A Vrublenski) and material expenses. The grant enabled these students to operate a basic plasma physics experiment on magnetic reconnection at the MIT Plasma Science and Fusion Center. The experimental investigations utilized the Versatile Toroidal Facility (VTF) in various magnetic geometries. In addition, based in part on the experimental results, new theoretical models were developed for the reconnection process.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Student Support for EIPBN 2015 Conference - Final Report

The 59th International Conference on Electron, Ion and Photon Beam Technology and Nanofabrication, 2015, held at the Manchester Grand Hyatt in San Diego, CA from May 26 to May 29, 2015 was a great success in large part because financial support allowed robust participation from students. The students gave oral and poster presentations of their research and many will publish peer-reviewed articles in a special conference issue of the Journal of Vacuum Science and Technology B. The Department of Energy Office of Basic Energy Sciences supported 10 students from US universities with a $5,000 grant (DE-SC0013773).

36 MATERIALS SCIENCE↗

Final Report to the National Energy Technology Laboratory on FY09-FY13 Cooperative Research with the Consortium for Electric Reliability Technology Solutions

The Consortium for Electric Reliability Technology Solutions (CERTS) was formed in 1999 in response to a call from U.S. Congress to restart a federal transmission reliability R&D program to address concerns about the reliability of the U.S. electric power grid. CERTS is a partnership between industry, universities, national laboratories, and government agencies. It researches, develops, and disseminates new methods, tools, and technologies to protect and enhance the reliability of the U.S. electric power system and the efficiency of competitive electricity markets. It is funded by the U.S. Department of Energy’s Office of Electricity Delivery and Energy Reliability (OE). This report provides an overview of PSERC and CERTS, of the overall objectives and scope of the research, a summary of the major research accomplishments, highlights of the work done under the various elements of the NETL cooperative agreement, and brief reports written by the PSERC researchers on their accomplishments, including research results, publications, and software tools.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Final Report

The objectives included: Develop high efficiency metal oxide nanotubular array photo-anodes for generating hydrogen by water splitting; Develop density functional theory to understand the effect of the morphology of the nanotubes on the photo-electrochemical (PEC) properties of the photo-anodes; Develop kinetics and formation mechanism of the metal oxide nanotubes under different synthesis conditions; Develop combinatorial approach to prepare hybrid photo-anodes having multiple hetero-atoms incorporation in a single photo anode; Improve the durability of the material; and Scale up the laboratory demonstration to production unit.

08 HYDROGEN↗

Final report for the DOE Early Career Award #DE-SC0003912

This DoE supported early career project was aimed at developing computational models, theory and simulation methods that would be then be used to predict assembly and morphology in polymer nanocomposites. In particular, the focus was on composites in active layers of devices, containing conducting polymers that act as electron donors and nanoscale additives that act as electron acceptors. During the course this work, we developed the first of its kind molecular models to represent conducting polymers enabling simulations at the experimentally relevant length and time scales. By comparison with experimentally observed morphologies we validated these models. Furthermore, using these models and molecular dynamics simulations on graphical processing units (GPUs) we predicted the molecular level design features in polymers and additive that lead to morphologies with optimal features for charge carrier behavior in solar cells. Additionally, we also predicted computationally new design rules for better dispersion of additives in polymers that have been confirmed through experiments. Achieving dispersion in polymer nanocomposites is valuable to achieve controlled macroscopic properties of the composite. The results obtained during the course of this DOE funded project enables optimal design of higher efficiency organic electronic and photovoltaic devices and improve every day life with engineering of these higher efficiency devices.

14 SOLAR ENERGY↗

Final Report DE-SC0006634. Quantifying phenotypic and genetic diversity of Miscanthus sinensis as a resource for knowledge-based improvement of M. ×giganteus (M. sinensis × M. sacchariflorus)

Miscanthus is especially attractive as a bioenergy crop for temperate environments because it produces high yields, needs few inputs, and grows well during the cool weather of early spring and late fall when few warm-season grasses can. However, Miscanthus feedstock production for the emerging U.S. bioenergy industry and for existing demand in Europe is based on a single sterile, vegetatively propagated variety of M. ×giganteus. M. ×giganteus is an interspecific hybrid of the parental species M. sinensis and M. sacchariflorus. Prior to the current study, little information existed about the genetic diversity and breeding potential of either M. ×giganteus parental species. In the current project, we studied more than 600 accessions of M. sinensis from throughout its native range in China, Japan, and Korea, in addition to ornamental cultivars and U.S. naturalized populations. Using thousands of DNA markers, we identified seven geographically distinct genetic groups of M. sinensis. Notably, we found that the ornamental cultivars and U.S. naturalized populations were derived from only a subset of the Southern Japan group, indicating that our study greatly increased the genetic diversity available for breeding new biomass cultivars. Additionally, this new understanding of M. sinensis population structure could be used to predict which crosses may produce progeny with the greatest hybrid vigor. Replicated field trials were also established at multiple locations in North America and Asia. Data on traits of importance for biomass productivity, such as flowering time, yield and height, were taken. Analyses of the phenotypic data from the field trials along with the DNA markers allowed us to identify many marker-trait associations. These results will enable marker-assisted breeding, which will allow selection at the seedling stage rather than waiting two to three years to obtain phenotypic data. Thus, this study is expected to greatly increase the efficiency of breeding Miscanthus for improved adaptation and biomass yield.

09 BIOMASS FUELS↗

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