Citation: GAO Shuai, WU Yong-Quan, SHEN Tong, ZHANG Ning, LAI Li-Shan. Analysis of Zn-Mg Alloy Structure and Phases Distribution of Zn-Mg Diffusion System[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB201206131 shu

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

1.
Shanghai Key Laboratory of Modern Metallurgy & Materials Processing, Shanghai University, Shanghai 200072, P. R. China

Received Date: 22 March 2012
Available Online: 13 June 2012
Fund Project: 国家自然科学基金(51174131, 50974083) (51174131, 50974083) 国家自然科学基金和上海宝钢集团公司联合资助项目(50774112) (50774112) 上海市青年科技启明星计划(07QA14021) (07QA14021) 长江学者和创新团队发展计划(IRT0739) (IRT0739)上海市教育委员会科研创新项目(09YZ24)资助 (09YZ24)

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 bccfcchcp on-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.
- Cluster-type index method,
- Zn-Mg alloy,
- Crystal structure,
- Phases distribution,
- Two-step simulation
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