SIMULATION AND DISCUSSION ON THE STRUCTURE AND PROPERTIES OF NANOCRYSTALS

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SIMULATION AND DISCUSSION ON THE STRUCTURE AND PROPERTIES OF NANOCRYSTALS

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CHANG MING, SUN WEI, GUO CHANG-HAI, YANG BAO-HE

Acta Phys. Sin., 1997, 46(7): 1326-1331.

Abstract
This paper provides a molecular dynamics simulation for atomic structure of nanocrystals (1—3nm).Lattice parameter.grain size and lattice distortion were computed by X-ray diffraction simulation.The results show that the basic structure of the grain and grain boundaries are the same in both nanocrystal and coarse grain materials.The decrease of grain size and the increase of volume fraction of grain boundaries lead to different properties of nanocrystals.
Authors and contacts
CHANG MING²,

SUN WEI³,

GUO CHANG-HAI¹,

YANG BAO-HE²

(1)天津理工学院材料科学与工程系; (2)天津理工学院光电信息系; (3)天津理工学院机械工程系
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