Multiscale Modeling of Fracture in an SiO$_{2}$ Nanorod

ORAL

Abstract

The fracture of a 108 particle SiO$_{2}$ nanorod under uniaxial strain is described using an NDDO quantum mechanics. The stress -- strain curve to failure is calculated as a function of strain rate to show a domain that is independent of strain rate. A pair potential for use in classical MD is constructed such that the elastic portion of the quantum curve is reproduced. However, it is shown that the classical analysis does not describe accurately the large strain behavior and failure. Finally, a composite rod is constructed with a small subsystem described by quantum mechanics and the remainder described by classical MD $^{1}$. The stress -- strain curves for the classical, quantum, and composite rods are compared and contrasted. 1. ``Multiscale Modeling of Materials -- Concepts and Illustration'', A. Mallik, K. Runge, J. Dufty, and H-P Cheng, cond-mat 0507558.

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Authors

  • Aditi Mallik

  • Keith Runge

  • R.F. Kelly

    SVT Associates, Department of Material Science and Engineering, Department of Chemistry, University of Florida, Florida International University, WebAssign, North Carolina State University, Broughton High School, Dept.~of Chemistry, Univ.~of Florida, Dept.~of Physics, Univ.~of Florida, National High Magnetic Field Laboratory, Florida State University, Tallahassee, FL 32306, USA, Center for Superconductivity Research, Dept. of Physics, University of Maryland, College Park, MD, 20742, USA, Dept. of Physics, University of Florida, 32611, USA, Experimentalphysik VI, Center for Electronic Correlations and Magnetism, Institute of Physics, Augsburg, Germany, Physics \& Astronomy, UNC-CH, Chapel Hill, NC, University of North Carolina, Auburn University, University of Virginia, Tech. Univ. Eindhoven, University of Florida, Los Alamos National Labs, University of New Mexico, Advanced Materials Research Institute, University of New Orleans, New Orleans, LA, Department of Physics, University of Florida, UF, NHMFL, FSU / NHMFL, FSU, University of Arkansas, Dept. of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA, Dept. of Physics, University of Florida, Gainesville, FL 32611-8440, USA, Dept. Chemistry Florida State Univeristy, University of Brewen, Tohoku University, Okayama University, Dept of Chemistry, Florida State University, Dept. of Chemistry, Florida State University, National High Magnetic Field Laboratory, Tallahassee, FL, Laboratoire Lois Neel, Grenoble, France, Dept. of Chemistry, Texas A\&M University, Tsinghua Univ., INEL, JINR, Vanderbilt Univ./LBNL, Vanderbilt Univ., SVT Associates, Inc., Department of Chemical Engineering, University of Florida, Department of Materials Science and Engineering, University of Florida, Department of Electrical Engineering, National Central University, Taiwan, University of Miami, North Carolina Central University, University of Missouri Rolla, AB Millimetre, France, Thomas Keating Ltd., UK, Dept. of Physics, Univ. of Florida, Department of Material Science and Engineering University of Florida, Department of Chemistry University of Florida, Department of Chemical Eng. University of Florida, Naval Research Lab, Washington, DC, University of Rajshahi, LENIN All Russian Electrotechnical Institute, Moscow, Russia, Independent Researcher, Argentina

  • James Dufty

    University of Florida, Department of Physics, University of Florida