Transactions of Nonferrous Metals Society of China
JOURNAL OF RAILWAY SCIENCE AND ENGINEERING
|Vol. 18 No. 1 January 2008|
（1. Department of Physics, Hunan University, Changsha 410082, China;2. Department of Physics, Jiaying University, Meizhou 514015, China）
Abstract: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 1.0×1014 K/s.
Key words: liquid metal Cu; microstructure transition; nano-cluster; molecular dynamics simulation; QSC many-body potential