Formation and evolution properties of clusters in liquid metal copper during rapid cooling processes

Based on the quantum Sutton-Chen many-body potential, a molecular dynamics simulation was performed to investigate the formation and evolution properties of clusters in liquid Cu with 50 000 atoms. The cluster-type index method（CTIM） was used to describe the complex microstructure transitions. It is...

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Bibliographic Details
Published in:Transactions of Nonferrous Metals Society of China 2008-02, Vol.18 (1), p.33-39
Main Author: 易学华 刘让苏 田泽安 侯兆阳 李晓阳 周群益
Format: Article
Language:English
Subjects:
liquid metal Cu
microstructure transition
molecular dynamics simulation
nano-cluster
QSC many-body potential
分子动力学
显微结构
液体金属
铜元素
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Summary:Based on the quantum Sutton-Chen many-body potential, a molecular dynamics simulation was performed to investigate the formation and evolution properties of clusters in liquid Cu with 50 000 atoms. The cluster-type index method（CTIM） was used to describe the complex microstructure transitions. It is demonstrated that the amorphous structures are mainly formed with the three bond-types of 1551, 1541 and 1431 in the system, and the icosahedral cluster （12 0 12 0） and other basic polyhedron clusters of （12 2 8 2）, （13 1 10 2）, （13 3 6 4）, （14 1 10 3）, （14 2 8 4） and （14 3 6 5） play a critical and leading role in the transition from liquid to glass. The nano-clusters formed in the system consist of some basic clusters and middle cluster configurations by connecting to each other, and distinguish from those obtained by gaseous deposition and ionic spray. From the results of structural parameter pair distribution function g（r）, bond-types and basic cluster-types, it is found that the glass transition temperature Tg for liquid metal Cu is about 673 K at the cooling rate of 1.0 × 10^14 K/s.
ISSN:1003-6326
DOI:10.1016/S1003-6326(08)60007-2