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Computer Simulation of the Structure of Nanocrystals

Published online by Cambridge University Press:  10 February 2011

Y. Sasajima
Affiliation:
Ibaraki University, Nakanarasawa 4–12 –1, Hitachi Ibaraki 316, Japan
Shigeo Okuda
Affiliation:
Ibaraki University, Nakanarasawa 4–12 –1, Hitachi Ibaraki 316, Japan
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Abstract

Structural characteristics of nanocrystals were investigated by molecular dynamics simulation. The structural models were constructed in two dimension, assuming the Lennard-Jones type potential as interaction between atoms. The nanocrystal model consisted of ultra-fine particles as a unit structure, like atoms in normal crystals. In the present study, the diameter of the ultra-fine particles is assumed to be constant and the unit particles are assembled in densely packed structure to form a nanocrystal. The orientations of the unit particles were varied randomly to form various kinds of interfaces between their nearest-neighbor particles. This initial structure was relaxed by the molecular dynamics method with controlling the system temperature by rescaling the velocities of the atoms. The system temperature was set to be so high as to accelerate the relaxation process in the nanocrystal structure. If the diameter of the fine particle is less than 6 (the unit length is nearest-neighbor distance between atoms), the assembled particles were relaxed to form single crystal structure. When the diameter increased larger than 10, the nanocrystal structure was stable and the grain boundaries, vacancies and edge dislocations were remained in the system.

Type
Research Article
Copyright
Copyright © Materials Research Society 1997

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References

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