FY2010 - Oak Ridge National Laboratory

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Seed Money Fund— Physics Division Information Shared Meyer, F. W., P. R. Harris, C. N. Taylor, H. M. Meyer III, A. F. Barghouty, and J. H. Adams, Jr. In press. “Sputtering of Lunar Regolith Simulant by Protons and Singly and Multicharged Ar Ions at Solar Wind Energies.” Nucl. Instrum. Phys. Res. B. 05868 Irradiation Effects in Graphene-Based Electronics Predrag S. Krstic and Fred W. Meyer Project Description The objective of the project is to conduct theoretical research to further fundamental understanding of the mechanisms of radiation interaction with graphene and graphene-based electronic. We study (1) the microstructural evolution, chemical composition, and electronic structure variation of freestanding graphene (mono- or multi-layer graphite) upon irradiation, (2) electronic and electrical properties variation of graphene-based devices under irradiation, and (3) defect behaviors and their effects on structural and electrical properties and device performance. The defects induced by irradiation are studied by methods of classical molecular dynamics by defining the chemical and structural changes of graphene for various kinds of impact particles (H, H 2 , C, CH 4 and isotopes) and various ranges of impact energies (1–1000 eV). The change of electronic and band structure, in particular the conductance as a function of the radiation damage, are quantified by the quantum methods of electron transport . Mission Relevance Understanding radiation interaction with graphene and graphene-based electronic devices will lay the scientific foundation to develop radiation-tolerant graphene devices, which is of interest to space and missile systems and nuclear security applications. If successful, this research will open the opportunity to transfer unique electronic structure information on a graphene layer upon irradiation into its unique conductance signatures, toward application in an ultrasensitive single-particle or few-particles detector. The control and manipulation of molecules is one of the primary missions of the DOE Office of Basic Energy Sciences (BES). This research will lay the scientific foundation for the development of radiationtolerant graphene devices, which is of interest in space and Department of Defense (DOD) missile systems, as well as to the <strong>National</strong> Aeronautics and Space Administration (NASA). Results and Accomplishments We have accomplished the following in the few months since the project began. The microstructural evolution, chemical composition, and electronic structure variation of a freestanding single graphene sheet upon irradiation if H, D, T (hydrogen isotopes) and H 2 (hydrogen molecule), in the energy range 1–1000 eV, for normal and grazing angles of impact particle incidence, and for various vibrational excited H 2 molecules have been analyzed. The graphene sheet size was 3 nm × 3 nm. The simulation was performed by the classical molecular dynamics, using currently the most advanced hydrocarbon long-range potential (AIREBO), with characteristics improved recently by us. Instrumental in the calculations was also the summer (SULY) student from Middle Tennessee State University, Robert Ehemann. 256
Seed Money Fund— Physics Division Statistical analysis of these simulations, for thousand of impacts per a point in parametric space (energy, angle, particle, particle state), has led to the yields of the various dynamic processes, like reflection, transmission, sputtering, and sticking. In addition, the potential of graphene was mapped across the surface and the yields obtained were explained. Using tight-binding Density Functional Theory (DFT), the change in electronic structure was detected in the case of hydrogen molecules sticking to the graphehe sheet. 05869 Modeling of the Plasma-Material Interface Predrag S. Krstic, Paul R. Kent, Jeffrey H. Harris, Donald Lee Hillis, Fred W. Meyer, and Carlos O. Reinhold Project Description This project will develop an innovative theoretical-computational capability for simulations of processes at the Plasma Material Interface (PMI) to help guide research on present and future linear and toroidal PMI experiments. We envision development of a capability to build and validate predictive models for both ion-beam-surface interactions and more complex plasma-surface interactions. The leading component of the proposed research will be development of classical molecular dynamics interatomic potentials for fusion-relevant composite surfaces (Li, C, H) and (W, C, H, He) and their validation with the available experimental beam-surface interaction data. However, in case of Li-H-C (ionic solids) the quantum-classical approach is attempted (based on the tight-binding Density Functional Theory) to describe chemistry in the surface. In the transition to plasma irradiation studies, we will validate the models using the existing data from the plasma PMI machines, like PISCES B (UCSD), NSTX (PPPL), and beam surface experiments (Purdue).The work will provide a foundation for predictive science of the PMI and will integrate theory with available plasma surface and beam surface measurements to validate models for surface phenomena. Mission Relevance The walls of magnetic fusion reactors must sustain large particle and heat fluxes, which present a major challenge to achieving controlled fusion power. A recent panel report to the Fusion Energy Sciences Advisory Committee (FESAC07) found that of the top five critical knowledge gaps for fusion, four involve the PMI. Fusion community REsearch NEeds Workshops (RENEW09) in 2009 have recommended new PMI research programs and facilities to advance the science and technology of plasma-surface interactions. A valid simulation of the plasma-material interface in the big fusion reactors (ITER, DEMO) can save billions of dollars in the long term through a predictive scientific approach. Understanding the effects of energetic particles on materials is of great relevance to the Department of Defense (DOD), the <strong>National</strong> Aeronautics and Space Administration (NASA), and the Nuclear Regulatory Commission (NRC). Results and Accomplishments Although the project has been active less than 6 months in FY 2010, great progress has been made on the task for the first period, “Development and validation of potentials for the systems containing (Li, C, H).” The principal challenge for mixed materials with lithium is strong polarization (due to the low electronegativity of lithium in comparison to carbon and hydrogen), which in addition to the short-range 257
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FY2010 - Oak Ridge National Laboratory

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