a Department of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, China; b State Key Laboratory for Advanced Metals and Materials,Beijing University of Science and Technology, Beijing 100083, China
Abstract The local atomic configuration of multicomponent chemical short-range order (MCSRO) in NiZr2 has been investigated by means of molecular dynamics simulation (MD) in a wide temperature range. The potential functions for the system based on the embedded atom method are constructed and the parameters are obtained by fitting the structure and properties of NiZr2 crystal. The static structures such as pair distribution functions and the distribution of coordination number have been calculated. The local atomic configurations of the MCSROs in the melt were demonstrated as distorted coordination polyhedron of the compound structure and/or the structure similar to cubooctahedron analogues. It is indicated by the results of MD simulation that above the melting point the atomic packing of long-range order disappears, but the chemical interaction of coordinated atoms still exists, which leads to the formation of various MCSROs with atomic configurations similar to the stable or metastable unit cell of NiZr2 compound. When the system is just melted, many icosahedral polyhedron configurations appear, which decrease as the over-heating temperature increases.
Received: 28 May 2004
Revised: 22 November 2004
Accepted manuscript online:
PACS:
61.50.Ah
(Theory of crystal structure, crystal symmetry; calculations and modeling)
Hou Huai-Yu (侯怀宇), Chen Guo-Liang (陈国良), Chen Guang (陈光) Investigation of multicomponent chemical short-range order in NiZr2 2005 Chinese Physics 14 802
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