A STRUCTURAL MODELLING SIMULATION STUDY OF NANOCRYSTALS

Acta Metall Sin

1994, Vol. 30

Issue (8): 348-354 DOI:

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A STRUCTURAL MODELLING SIMULATION STUDY OF NANOCRYSTALS

CHEN Da(Shanghai Jiaotong University)

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CHEN Da(Shanghai Jiaotong University). A STRUCTURAL MODELLING SIMULATION STUDY OF NANOCRYSTALS. Acta Metall Sin, 1994, 30(8): 348-354.

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Abstract Associated with the molecular statics relaxation method，a computer modelling technique was provided for the study of structural characteristics of nanocrystals．By using Fe as a model material，various structural features of a nanocrystal have been studied,and the influences of various factors on the structure have also been discussed．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．Morever，the atomic structure of the crystallites is not entirely the same as that in the perfect crystal lattice.

Key words: nanocrystal atomic structure computer modelling

Received: 18 August 1994

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https://www.ams.org.cn/EN/ OR https://www.ams.org.cn/EN/Y1994/V30/I8/348

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