Zn-Mg合金的结构分析和Zn-Mg扩散体系的物相分布

引用本文: 高帅, 吴永全, 沈通, 张宁, 赖莉珊. Zn-Mg合金的结构分析和Zn-Mg扩散体系的物相分布[J]. 物理化学学报, doi: 10.3866/PKU.WHXB201206131 shu

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

Zn-Mg合金的结构分析和Zn-Mg扩散体系的物相分布

基金项目:
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)

摘要:

分子动力学(MD)模拟常采用径向分布函数(RDF)、Honeycutt-Anderson (HA)键型指数法、原子团类型指数法(CTIM)表征物相的微观结构. 本文依据CTIM 理论, 对CTIM 进一步发展, 使CTIM 不仅能够表征bccfcchcp非晶体, 也能表征其它晶系的晶体结构. 本文采用CTIM 完成Zn-Mg 合金标准晶体的结构表征和Zn-Mg扩散体系物相分布的分析. 结果表明: 合金组元的CTIM指数不仅反映了Mg₂₁Zn₂₅、MgZn₂、Mg₂Zn₁₁晶体结构的差异, 也说明了Mg₄Zn₇、MgZn₂晶体结构十分相近. Zn-Mg扩散体系两步法模拟后, 体系两端交替分布着hcp 与fcc 结构; 体系中部形成大量的非晶体; Zn原子端交替分布着hcp 与fcc 结构的界面区域主要是Zn12-C类原子.

关键词:

English

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: 02 August 2012
Fund Project:
国家自然科学基金(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)

上海市青年科技启明星计划(07QA14021)

长江学者和创新团队发展计划(IRT0739)

上海市教育委员会科研创新项目(09YZ24)资助

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 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.

Key words:

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沈阳化工大学材料科学与工程学院沈阳 110142

Zn-Mg合金的结构分析和Zn-Mg扩散体系的物相分布

English

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

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

Zn-Mg合金的结构分析和Zn-Mg扩散体系的物相分布

English

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

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