MS  >> Vol. 7 No. 4 (July 2017)

    Study of Structure and Melting for (AgCo)561 Nanoclusters during Heating Process

  • 全文下载: PDF(1580KB) HTML   XML   PP.469-476   DOI: 10.12677/MS.2017.74062  
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纳米团簇掺杂分子动力学方法结构转变Nanoclusters Doping Molecular Dynamics Methods Structural Changes



In this work, the Ag and doping clusters during the heating processes were studied using molecular dynamics simulations. Based on the potential-temperature curves, the snapshots are obtained and the structural transitions and melting behavior are analyzed. Our results show an icosahedral structure change during the heating processes of Ag clusters and the temperature of structure change is decreased with the size reduction of clusters. For doping Ag clusters, we found that the structure and property were influenced by the number and doping position of Co atoms in (AgCo)561 cluster. The structure change temperature of icosahedral is decreased with the increasing Co atoms and increased with center position doping by Co atoms. For a special case, there is an irregular structure by doping Co atoms in outer layer of clusters and the icosahedral structure change is disappear in this cluster. And the melting temperature is decreased by doping Co atoms, but the higher melting temperature is obtained in Co55Ag506 by Co center doping.

肖绪洋, 陈润平. (AgCo)561团簇升温过程中结构与熔化研究[J]. 材料科学, 2017, 7(4): 469-476.


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