Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (09): 2037-2043.doi: 10.3866/PKU.WHXB201206131

• THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY • Previous Articles     Next Articles

Analysis of Zn-Mg Alloy Structure and Phases Distribution of Zn-Mg Diffusion System

GAO Shuai, WU Yong-Quan, SHEN Tong, ZHANG Ning, LAI Li-Shan   

  1. Shanghai Key Laboratory of Modern Metallurgy & Materials Processing, Shanghai University, Shanghai 200072, P. R. China
  • Received:2012-03-22 Revised:2012-06-13 Published:2012-08-02
  • Contact: WU Yong-Quan E-mail:yqwu@staff.shu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (51174131, 50974083), Joint Funds of National Natural Science Foundation of China-Shanghai Baosteel Corporation, China (50774112), Shanghai Rising-Star Program, China (07QA14021), Program for Changjiang Scholars and Innovative Research Team in University, China (IRT0739), and Innovation Program of Shanghai Municipal Education Commission, China (09YZ24).

Abstract:

Molecular dynamics (MD) simulations usually analyze the structure of a phase by radial distribution function (RDF), the Honeycutt-Anderson (HA) bond pair analysis, and the cluster-type index method (CTIM). In this paper, we improve CTIM to allow the characterization of more kinds of crystal structure besides bcc\fcc\hcp\non-crystal based on the theory of CTIM. The crystal structures of Zn-Mg alloys have been characterized and the phase distribution of the Zn-Mg diffusion system has been analyzed by CTIM. The results show that the CTIM integers can reveal differences between the Mg21Zn25, MgZn2, and Mg2Zn11 structures, and similarities between the Mg4Zn7 and MgZn2 structures. Using a two-step simulation on the Zn-Mg diffusion system, fcc and hcp crystals occur at both extremes of the system and there are many non-crystal phases in the middle of the system. In addition, our results show that the interface structure of fcc and hcp crystals on the Zn side is mainly Zn12-C.

Key words: Cluster-type index method, Zn-Mg alloy, Crystal structure, Phases distribution, Two-step simulation

MSC2000: 

  • O641