TY - GEN
T1 - Reverse Monte Carlo modeling of atomic configuration for amorphous materials
AU - Fukunaga, Toshiharu
AU - Itoh, Keiji
AU - Mori, Kazuhiro
AU - Sugiyama, Masaaki
PY - 2007/1/1
Y1 - 2007/1/1
N2 - 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.
AB - 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.
KW - Diffraction
KW - Disordered material
KW - Simulation
KW - Structure
UR - http://www.scopus.com/inward/record.url?scp=37649017968&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=37649017968&partnerID=8YFLogxK
U2 - 10.4028/3-908451-33-7.51
DO - 10.4028/3-908451-33-7.51
M3 - Conference contribution
AN - SCOPUS:37649017968
SN - 9783908451334
T3 - Solid State Phenomena
SP - 51
EP - 56
BT - Designing of Interfacial Structures in Advanced Materials and their Joints - Proceedings of the Int. Workshop on Designing of Interfacial Structures in Advanced Materials and their Joints, DIS'06
PB - Trans Tech Publications Ltd
T2 - International Workshop on Designing of Interfacial Structures in Advanced Materials and their Joints, DIS'06
Y2 - 18 May 2006 through 20 May 2006
ER -