Nanotech 2003 Vol. 2
Nanotech 2003 Vol. 2
Technical Proceedings of the 2003 Nanotechnology Conference and Trade Show, Volume 2

Computational Methods and Numerics Chapter 12

Calculation of Shock Waves and Temperatures of FCC Single Crystals (Nickel) using Large-Scale Molecular Dynamics

Authors: O. Kum

Affilation: Clemson University, United States

Pages: 538 - 541

Keywords: molecular dynamics, FCC single crystal, shock waves, parallel computing

Multimillion-atom molecular dynamics simulations using double-SPMD (SPSPMD) have been applied to calculate fcc single crystal, Nickel, shock wave and temperature profiles on a CrayT3E. Three well known model potentials, analytical EAM, Morse type simple pair, and Voters data table EAM potentials were used. Orientation dependent effects on shock propagation profiles, shock tip movements, and temperature profiles were observed. Orientation dependent effects on shock wave propagation showed anisotropy of the fcc single crystals along the different shock propagation directions. Temperature profiles also showed the same anisotropy in different orientations.

ISBN: 0-9728422-1-7
Pages: 600