Transactions of Nonferrous Metals Society of China
JOURNAL OF RAILWAY SCIENCE AND ENGINEERING
|Vol. 13 No. 4 August 2003|
（1. Department of Physics, Hunan University, Changsha 410082, China;
2. School of Computer Science,
National University of Defense Technology, Changsha 410073, China）
Abstract:A parallel arithmetic program for the molecular dynamics (MD) simulation study of a large-sized system consisting of 50000-100000 atoms of liquid metals is reformed, based on the cascade arithmetic program used for the molecular dynamics simulation study of a small-sized system consisting of 500-1000 atoms. The program is used to simulate the rapid solidification processes of liquid metal Al system. Some new results, such as larger clusters composed of more than 3-6 smaller clusters (icosahedra or defect icosahedra) obtained in the system of 50000atoms, however, the larger clusters can not be seen in the small-sized system of 500-1000 atoms. On the other hand, the results from this simulation study would be more closed to the real situation of the system under consideration because the influence of boundary conditions is decreased remarkably. It can be expected that from the parallel algorithm combined with the higher performance super-computer, the total number of atoms in simulation system can be enlarged again up to tens, even hundreds times in the near future.
Key words: parallel algorithm; liquid metals; solidification processes; large-sized system; computer simulation