Analysis of the size distribution of binary Cu-Au nanoparticles during synthesis from a gaseous medium

被引:1
作者
Gafner, Yu Ya [1 ]
Gafner, S. L. [1 ]
Golovenko, Zh, V [1 ]
机构
[1] Khakassian State Univ, 90 Lenin Av, Abakan 655017, Russia
来源
LETTERS ON MATERIALS | 2020年 / 10卷 / 01期
基金
俄罗斯基础研究基金会;
关键词
nanotechnology; nanopowders; computer simulation; tight-binding; nanoparticles; copper; gold; NANOALLOYS; COPPER; GOLD;
D O I
10.22226/2410-3535-2020-1-33-37
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The paper presents the results of molecular dynamics computer simulation studies on the synthesis of binary Cu-Au nanoclusters by condensation from the gaseous phase. To calculate the interatomic interaction forces, the modified TB-SMA potential with a fixed cutoff radius was used. As the initial structure, a configuration containing a total of 91 124 Cu and Au atoms distributed in a cubic lattice with a parameter of 30.a(B), where a(B) is the Bohr radius, was chosen and periodic boundary conditions were used. For the analysis, we selected the initial configurations of different chemical composition Cu3Au, Cu-Au, Cu90Au10, Cu60Au40, which were cooled in the condensation process to 77 K. As a result of numerical experiments, condensation of liquid droplets from hot high-density gas was observed, which then crystallized into primary particles of nanometer size and then merged into larger formations. According to the simulation results, a relationship was found between the number of clusters formed at the first stage of synthesis and the percentage of gold atoms in the primary gaseous medium. It was concluded that this fact was a consequence of different binding energies between copper and gold atoms, which led to different melting points of these clusters. Despite the random nature of further agglomeration processes, this trend still persists at lower temperatures. Therefore, using different concentrations of copper and gold atoms, it is possible, in principle, to control the formation of Cu-Au binary clusters from the gas phase with some predetermined chemical composition and size.
引用
收藏
页码:33 / 37
页数:5
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