Computer Simulation of the Structure and Propertiesof Nanocrystals

J. Mater. Sci. Technol. ›› 1994, Vol. 10 ›› Issue (6): 418-424.

Computer Simulation of the Structure and Propertiesof Nanocrystals

Da CHEN(Dept. of Materials Science, Shanghai Jiao Tong University, Shanghai, 200030, China)

收稿日期:1994-11-28 修回日期:1994-11-28 出版日期:1994-11-28 发布日期:2009-10-10

Computer Simulation of the Structure and Properties of Nanocrystals

Da CHEN(Dept. of Materials Science, Shanghai Jiao Tong University, Shanghai, 200030, China)

Received:1994-11-28 Revised:1994-11-28 Online:1994-11-28 Published:2009-10-10

摘要/Abstract

摘要： 1.Intr0ductionBynowagreatdeal0fefforthasbeenmadeonthestudy0fthestructuresandpropertiesofnanocrystals[l,2].Nan0crystalshaveexhibitedmanyattractiveproperties,whichhasstimu1atedgreatinterestsforusinthesematerials,andtheycouldbec0methenewtypeofmaterialswithuniquepr0pertiesf0radvancedusage.Themostworksonnanocrystals,however,havebeenexper-imentallybased,andascomparedwithexperimen-talworksrelatively....

Abstract: This paper provides a computer modeling method for the study of nanocrystals. Structural features,such as the boundary component proportion, the reduced density proportion, the excess lattice parameter, and the radial distribution function, have been atomistically simulated. The energy and elastic properties also have been investigated. Simulation results indicate that the structure of grain boundaries in nanocrystals is different from those of the amorphous and the gas, or rather, it is a special structure with some degree of short-range order. Moreover, the structure of crystallites is not entirely the same as that in the perfect crystal lattice. The present simulation method may become one of the foundations of the theoretical study of nanocrystals.

Da CHEN(Dept. of Materials Science, Shanghai Jiao Tong University, Shanghai, 200030, China). Computer Simulation of the Structure and Propertiesof Nanocrystals[J]. J. Mater. Sci. Technol., 1994, 10(6): 418-424.

Da CHEN(Dept. of Materials Science, Shanghai Jiao Tong University, Shanghai, 200030, China). Computer Simulation of the Structure and Properties of Nanocrystals[J]. J Mater Sci Technol, 1994, 10(6): 418-424.

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Computer Simulation of the Structure and Propertiesof Nanocrystals

Computer Simulation of the Structure and Properties of Nanocrystals

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