摘要
Starting from the configuration full optimized by Genetic Algorithm (GA), the melting behaviors of Binary Ni 13-xAl x(x=0 to 13) clusters have been investigated by Monte Carlo (MC) simulations with Metropolis algorithm with a n-body Gupta potential. In contrast to bulk, these clusters have smeared first order transitions occurring over a range of temperature. The melting temperature T m calculated from Lindemann’s criterion vary drastically with concentrations x. For most clusters studied, the average energy per atom E, the relative root-mean-square (rms) bond length fluchuation δ and the heat capacity C per atom related to the energy fluctuation of the system change with temperature in the transition region in manners differing from LJ and alkali metal clusters. For Ni 12Al, Ni 7Al 6, Ni 6Al 7, Ni 5Al 8 clusters, there are behaviors characteristic of magic number in C, which do not exist in the pure TM clusters.
Starting from the configuration full optimized by Genetic Algorithm (GA), the melting behaviors of Binary Ni 13-xAl x(x=0 to 13) clusters have been investigated by Monte Carlo (MC) simulations with Metropolis algorithm with a n-body Gupta potential. In contrast to bulk, these clusters have smeared first order transitions occurring over a range of temperature. The melting temperature T m calculated from Lindemann's criterion vary drastically with concentrations x. For most clusters studied, the average energy per atom E, the relative root-mean-square (rms) bond length fluchuation δ and the heat capacity C per atom related to the energy fluctuation of the system change with temperature in the transition region in manners differing from LJ and alkali metal clusters. For Ni 12Al, Ni 7Al 6, Ni 6Al 7, Ni 5Al 8 clusters, there are behaviors characteristic of magic number in C, which do not exist in the pure TM clusters.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2002年第3期277-282,共6页
Journal of Atomic and Molecular Physics
基金
supported by the nationa1 Natural Science Foundation of china(No.2980210).
