Hamburg 2001 – wissenschaftliches Programm
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DY: Dynamik und Statistische Physik
DY 46: Poster
DY 46.33: Poster
Donnerstag, 29. März 2001, 15:45–18:15, Foyer S\ 3
Structural Analysis of Metals under Shear Stress via Non-Equilibrium Molecular Dynamics Computer Simulations — •I. Stankovic1, M. Kröger1,2, and S. Hess1 — 1Institut für Theoretische Physik, Technische Universität Berlin, PN 7-1, Hardenbergstr. 36, D-10623 Berlin, Germany — 2Polymer Physics, Institute of Polymers, ETH Zürich ML H 18, CH-8092 Zürich, Switzerland
The embedded atom method and non-equilibrium molecular dynamics computer simulations (NEMD) [1] are adapted to investigate behavior of metals subjected to shear and undergoing plastic flow. Voronoi polyhedrons are used to recognise the atomic environments and to investigate the local order in model metals. The pattern recognition is based on analysis of the shape of the Voronoi polyhedron. Using the improved Voronoi method it is possible to obtain information about the type of the structure to which atoms and its closest neighbours belong: body-centered cubic, face-centered cubic, hexagonal close-packed and icosahedral structure. The suggested method gives more detailed picture about the structure of the system in comparison to commonly used structure factor. The existance of slip direction and planes is observed and discussed.
[1] M. Kröger and S. Hess, ZAMM 90, suppl. 1 (2000) S49-S52.