Reverse Monte Carlo Modeling of Atomic Configuration for Amorphous Materials |
| Journal |
Solid State Phenomena (Volume 127) |
| Volume |
Designing of Interfacial Structures in Advanced Materials and their Joints |
| Edited by |
Masaaki Naka |
| Pages |
51-56 |
| DOI |
10.4028/www.scientific.net/SSP.127.51 |
| Online since |
September, 2007 |
| Authors |
Toshiharu Fukunaga,
Keiji Itoh,
Kazuhiro Mori,
Masaaki Sugiyama
|
| Keywords |
Diffraction, Disordered Materials, Simulation, Structure |
| Abstract |
Reverse Monte Carlo (RMC) modeling, based on diffraction data, was applied to various
kinds of amorphous materials to visualizing the three-dimensional atomic arrangement and to
elucidate topological characteristics. For an as-grown amorphous carbon nanocoil, it could be
clarified that graphene sheets are winding and the regular ABAB… stacking is lost and the
configuration gradually changes to the hexagonal network with great regularity through heat
treatment. Voronoi analysis of the RMC model could characterize the atomic configurations for
NiZr2 and CuZr2 metallic glasses. The Zr environments are very similar in the two systems, but there
are marked differences between the polyhedra around Ni and Cu atoms. The polyhedra around Ni
atoms are dominated by prismatic-like polyhedra. In contrast, icosahedron-like polyhedra are
preferred for Cu. |
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