 A method is described for obtaining information about the local order existing in monoatomar model solids or real materials based on their atomistic configurations. An algorithmic implementation is provided. The shape of the polyhedra formed by `relevant' neighbors of each atom enter a pattern recognition method to resolve the type of the (usually non-ideal) crystal structure to which atoms surrounded by their relevant neighbors belong: hexagonal close-packed, face-centered cubic or body-centered cubic. Further, this approach allows for the analysis of amorphous solids (icosahedral structure). Results of a molecular dynamics computer simulation illustrate how this method can be applied to contribute to an understanding of the mechanical and structural properties of solids i) undergoing a steady shear stress and ii) upon increasing temperature.
for LaTeX users @article{IStankovic2002-145,
author = {I. Stankovic and M. Kr\"oger and S. Hess},
title = {Recognition and analysis of local structure in polycrystalline configurations},
journal = {Comput. Phys. Commun.},
volume = {145},
pages = {371-384},
year = {2002}
}
\bibitem{IStankovic2002-145} I. Stankovic, M. Kr\"oger, S. Hess,
Recognition and analysis of local structure in polycrystalline configurations,
Comput. Phys. Commun. {\bf 145} (2002) 371-384.IStankovic2002-145
I. Stankovic, M. Kr\"oger, S. Hess
Recognition and analysis of local structure in polycrystalline configurations
Comput. Phys. Commun.,145,2002,371-384 |
mk@mat.ethz.ch
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