Size dependent melting

Different models contained graphene layer are studied via molecular dynamics simulation. Models are heated up from 50K to 8000K via Tersoff and Lennard-Jones potentials to have an entire picture about the evolution of graphene layer in the models upon heating. Various thermodynamic quantities, structural characteristics, and the occurrence of liquidlike atoms are studied, such as, the total energy per atom, the heat capacity per atom, the radial distribution functions, and the appearance of liquid atoms upon heating. The phase transition exhibits the first order.

12p nguyenxuankha_bevandan 14-08-2020 19 1   Download

The size dependent melting is presented. As the size of the nanoparticles increases, the variation of the melting point becomes more monotonic and the temperature range of bistability shifts to higher temperatures. In large nanoparticles, the proportion of interior atoms increases and the average potential energy per atom converges to the bulk or thin films.

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The study of variation of the size, armchair and zigzag type effects on the melting process of graphene nanoribbons (GNR). A numerical thermodynamical model has been devoted for the study. The phase transition has first order behaviour. The formation of different defects, ring size and coordination number is dependent on the size and the edge type of GNR. The nuclei of heating appear at temperature around 2300 K and that can be considered as pre-melting point.

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Nanoscience has emerged to become one of the most exciting areas of research today and has attracted the imagination of a large body of students, scientists, and engineers. The various kinds of nanomaterials that one normally deals with are the zero-dimensional nanocrystals, one-dimensional nanowires and nanotubes, and two-dimensional nanofilms and nanowalls. Of these, one of the earliest research investigations pertains to nanocrystals. It is truly remarkable that Michael Faraday made nanocrystals of gold and other metals in solution way back in 1857.

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In this chapter, the analytical embedded atom method and calculating Gibbs free energy method are introduced briefly. Combining these methods with molecular dynamic and Monte Carlo techniques, thermodynamics of nano-silver and alloy particles have been studied systematically.

0p 123859674 02-07-2012 101 15   Download

Tuyển tập báo cáo các nghiên cứu khoa học quốc tế ngành hóa học dành cho các bạn yêu hóa học tham khảo đề tài: Size-dependent catalytic and melting properties of platinum-palladium nanoparticles

5p sting04 08-02-2012 51 6   Download