Nano Science and Technology Institute
Nanotech 2010 Vol. 2
Nanotech 2010 Vol. 2
Nanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational
Chapter 10: Computational Methods, Simulation & Software Tools

The concept of a representative atomic volume for a grain

Authors:A. Gubanov, O. Vinogradov
Affilation:University of Calgary, CA
Pages:642 - 644
Keywords:atomistic simulation, molecular statics, polycrystal, representative atomic volume
Abstract:The approach in this project is to identify a Representative Atomic Volume (RAV) for a polycrystal grain, namely such grain sizes that the stress-strain relationship remains the same if the number of grains is fixed and the number of atoms in each grain is increased. A structure comprised of 8 grains, 2 by 2 by 2, was considered and numerical experiments for different size of grains were conducted. The polycrystal generation procedure and all kinds of graphic analyses were realized using the high-level computing language MATLAB. For relaxation and loading procedures a new unique molecular statics method of global minimization proposed in [1] is utilized. These most time-consuming algorithms were implemented in C++ programming language with a shared-memory parallel programming OpenMP directives on WestGrid System [2]. It is shown that the grain size comprising 10 normalized by lattice constant units is sufficient to be considered as a RAV for a grain. For the smaller grain sizes apparently the effect of crystallographic orientations and grain boundaries play a role in scattering the sample properties. 1. Vinogradov, O., A static analog of molecular dynamics method for crystals. International Journal of Computational Methods, 2006. 3(2): p. 153-161. 2. WestGrid, WestGrid., Since 2004.
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