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Chepkasov I. V. Gafner Yu. Ya. Vysotin M. A. Redel’ L. V. 《Physics of the Solid State》2017,59(10):2076-2081
The melting processes of various Pt–Pd nanoparticles (binary alloy, core–shell, D ≤ 4.0 nm) with different percent platinum atom content are investigated via the molecular dynamics using the embedded atom method potential in order to establish the thermal stability of simulated particle structure. In accordance with the data obtained, the most thermally stable are Pt–Pd nanoalloys with a diameter above 2.0 nm and core–shell Pd@Pt particles. As is shown, heating of binary Pt–Pd cluster alloys with the particle diameters less than 2.0 nm may cause the transition to pentagonal symmetry structures and core–shell-like complex formations.
相似文献2.
A series of computer experiments was conducted by the raw material evaporation and subsequent condensation to determine the most efficient regimes of copper nanoparticles synthesis. By variation of the cooling rate of the metal vapor the formation of Cu clusters were studied. The computer experiments showed the influence of different final temperatures on the shape of the resultant particles. This allowed to determine the conditions for a predominant formation of worm-like clusters of a spherical shape in the gas phase synthesis. 相似文献
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Yu. Ya. Gafner S. L. Gafner I. V. Chepkasov 《Journal of Experimental and Theoretical Physics》2010,111(4):608-618
The condensation of 85000 Cu or Ni atoms from the high-temperature gas phase has been simulated by molecular dynamics with
the tight binding potential. The efect of the subsequent thermal treatment on the shape and structure of synthesized particles
was studied by simulating their gradual heating in a range of 100–1200 K. Some tendencies are revealed that are characteristic
of the influence of heat treatment on the nanoparticles synthesized from the gas phase. It is concluded that short-term heating
leads to significant ordering of the internal structure in 70% of agglomerated nanoparticles with the predominant formation
of spherical shapes. In order to explain this result, the main mechanisms of cluster formation from the gas phase have been
analyzed and it is found that the agglomeration temperature plays the main role in the formation of clusters with unified
shape and structure. This opens the fundamental possibility of obtaining Cu and Ni nanoclusters with preset size, shape, and
structure and, hence, predictable physical properties. 相似文献
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