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

Oyeon Kum
Clemson University, US

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

Abstract:
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 Voter's 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.

NSTI Nanotech 2003 Conference Technical Program Abstract