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    Li Yuan, Peng Ping
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    • 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.
          Corresponding author:Peng Ping,ppeng@hnu.edu.cn
        • Funds:Project supported by the National Natural Science Foundation of China (Grant No. 51871096).
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      • Single-crystal Poly-crystal Hydrid-crystal
        t/ps n ns nc lISc n ns nc lISc lFSc n ns nc lISc
        200 53 55 134
        190 38 31 31 82 41 31 31 82 0 117 56 56 116
        180 38 25 22 38 39 25 22 38 0 66 42 33 52
        170 36 19 13 20 36 19 13 20 0 78 27 17 21
        160 36 24 11 15 39 24 11 15 0 69 35 13 15
        150 27 20 8 8 28 20 8 8 1 52 26 9 8
        140 30 21 7 7 30 21 7 7 1 70 34 8 7
        130 30 18 6 5 30 18 6 5 1 65 34 6 5
        120 14 9 3 1 16 9 3 1 1 37 11 3 1
        110 14 7 1 0 17 7 1 0 0 29 11 1 0
        100 22 9 1 0 24 9 1 0 0 37 13 1 0
        90 21 13 1 0 23 13 1 0 0 52 20 1 0
        80 18 12 1 0 20 12 1 0 0 35 16 1 0
        70 27 11 1 0 31 13 1 0 0 41 18 1 0
        60 22 7 1 0 24 7 1 0 0 32 9 1 0
        50 18 9 1 0 18 9 1 0 0 20 10 1 0
        40 13 7 0 0 13 7 0 0 0 14 7 0 0
        30 2 1 0 0 7 2 0 0 0 11 2 0 0
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      Metrics
      • Abstract views:9355
      • PDF Downloads:74
      • Cited By:0
      Publishing process
      • Received Date:13 December 2018
      • Accepted Date:14 February 2019
      • Available Online:23 March 2019
      • Published Online:05 April 2019

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