ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Nanoscale simulation in fcc and bcc-crystals using cluster-based quasi continuum method

Date: 26.09.2012
Place: MSE 2012, Darmstadt, Germany

Nirav Prajapati
Bernhard Eidel
Alexander Hartmaier

The quasi continuum method is a concurrent multi scale method connecting atomistic to continuum level. It gives atomistic information in the area of interest (like vacancies, dislocations, cracks etc.) and considers finite element continuum approach in the area of low deformation gradients. The reduction in number of degrees of freedom within the simulation box by the quasi continuum method facilitates large scaled simulations. The current contribution is mainly focus on simulations of nanoindentation using a cluster based energy sampling method. The dislocation analysis of face centered cubic and body centered cubic crystals is performed with bond angle distribution analysis. The virial stress, calculated within the multi scale method, gives important information of stress field around the lattice defects. The result enhances the knowledge about dislocation activities inside the crystal and the influence of lattice defects on the mechanical properties of the material.

Supporting information:

Nirav_Prajapati_MSE_2012 .pdf
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