MOLECULAR DYNAMICS SIMULATION OF CRYSTALLIZATION PROCESSES FOR AMORPHOUS Cu

Acta Metall Sin

2009, Vol. 45

Issue (6): 692-696 DOI:

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MOLECULAR DYNAMICS SIMULATION OF CRYSTALLIZATION PROCESSES FOR AMORPHOUS Cu

WANG Rongshan ^{1; 3}; HOU Huaiyu ²; CHEN Guoliang^{1; 2}

1. State Key Laboratory for Advanced Metal & Materials; University of Science and Technology Beijing; Beijing 100083
2. Department of Materials Science and Engineering; Nanjing University of Science and Technology; Nanjing 210094
3. Suzhou Nuclear Power Research Institute Co. Ltd.; Suzhou 215004

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WANG Rongshan HOU Huaiyu CHEN Guoliang. MOLECULAR DYNAMICS SIMULATION OF CRYSTALLIZATION PROCESSES FOR AMORPHOUS Cu. Acta Metall Sin, 2009, 45(6): 692-696.

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Abstract

The crystallization processes for amorphous Cu were investigated by the molecular dynamics technique with the tight--binding potential, and the changes of pair correlation distribution function, total energy and volume of the system during the processes were analyzed, meanwhile the static structural information on the pair distribution functions and distribution of the coordination numbers were obtained. The results show that the movement of Cu atoms has slightly effect on the short--range ordered structures at the initial heating period of amorphous Cu, 1431 and 1541 bonds change firstly into 1421 bond at the first stage of structural transformation, and the number of 1421 bond increases at above 400 K and gets its maximum at about 600 K, then decreases with temperature increasing and has a quick decline at melting point.

Key words: amorphous Cu molecular dynamics simulation crystallization

Received: 11 June 2008

ZTFLH:

TG146.4

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Supported by National Natural Science Foundation of China (No.50431030)

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https://www.ams.org.cn/EN/ OR https://www.ams.org.cn/EN/Y2009/V45/I6/692

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