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中国物理学会期刊

非晶Ag晶化过程中不同类型晶核结构的识别与跟踪

CSTR: 32037.14.aps.68.20182188

Identification and tracking of different types of crystalline nucleiduring isothermal crystallization of amorphous Ag

CSTR: 32037.14.aps.68.20182188
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  • 采用分子动力学模拟研究了非晶Ag的等温晶化过程, 通过原子轨迹逆向追踪法分析了不同类型晶体团簇的结构遗传与组态演化. 在团簇类型指数法的基础上, 根据基本团簇种类与联结方式不同, 提出了一种可区分fcc单晶、多晶与混晶团簇的分析方法. 在非晶Ag等温晶化过程中, 基于团簇结构的连续遗传性特征, 发展了一种可区分fcc单晶、多晶与混晶晶胚与晶核的结构分析技术. 结果发现: 不论临界尺寸还是几何构型, 不同类型的晶核结构都存在差异, 其中fcc单晶临界尺寸最小, 多晶次之, 混晶最大; fcc单晶与多晶壳层原子中有少量hcp和bcc原子, 而混晶壳层则全部为非晶类原子, 并且fcc单晶、多晶与混晶的临界晶核都不是球型结构.

     

    The isothermal crystallization of amorphous Ag is investigated by a molecular dynamics (MD) simulation, and the heredity and evolution of different types of crystalline clusters aretracked and analyzed by a reverse tracking method of atom trajectories with the help of cluster-type index method (CTIM) based on Honeycutt-Anderson (H-A) bond-type index. According to the difference in the type of crystalline cluster and the linkage mode, i.e., vertex-sharing (VS), edge-sharing (ES), face-sharing (FS) and intercross-sharing (IS), a cluster analysis method which can efficiently characterize fcc single-crystal, fcc poly-crystal and fcc hydrid-crystal, is proposed. That is, the IS-linkage of fcc basic clusters, i.e., a fcc medium range order, is defined as a fcc single-crystal cluster. The extended cluster of fccbasic clusterslinked by ISand FS modes is named fcc poly-crystal clusters. In the case of IS-linkages, if the majority of core atoms arefcc atoms, the extended cluster composed of fcc, hcp and bcc basic clusters will be regarded as a fcc hydrid-crystal cluster. Moreover, a structural analysis method of critical nuclei distinguishing embryosis also developed in terms of the hereditary characteristics of various crystalline clusters. In this scheme, the extended cluster which has only transient heredity and no continuous heredity is defined as an embryo, while it will be named nuclei if part of core atoms in extended clusters can keep cluster type of atoms unchanged and be continuously passed down in the early stage of crystallization. Thus, corresponding to the onset time/temperature of continuous heredity, the critical nuclei of fcc singe-crystals, fcc poly-crystals and fcc hybrid-crystals can be identified and characterized. It is found that the nuclei of fcc crystalsemerge after the steep drop of total energy of system and before the abrupt increase of sizesof tracked clusters. And regardless of critical sizes or geometric configurations, an evident difference exists among fcc singe-crystal, hybrid-crystal clusters and fcc poly-crystal clusters, of which the fcc single-crystal nucleus is the smallest (~1.6 nm ×1.0 nm × 1.1 nm), followed by poly-crystal nucleus (~1.7 nm × 1.0 nm × 1.6 nm) and hydrid-crystal nucleus (~2.3 nm × 2.0 nm × 2.4 nm) in sequence. There are a few hcp and bcc atoms at surfaces, i.e. shells, of single-crystal and poly-crystal nucleus, but neither hcp nor bcc atom can be detected at the shell of fcc hydrid-crystal nucleus. And theconfiguration of fcc single-crystal, poly-crystal and hydrid-crystal critical nuclei are all non-spherical.

     

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