Interfacial mixing during annealing of zinc oxide nanoparticle junctions

Abstract

The process of forming a junction between crystalline zinc oxide (ZnO) nanoparticles during pulsed thermal annealing in liquid tetradecane is studied using molecular dynamics simulation. Pairs of equal and unequal size particles are considered with emphasis on neck growth and atom mixing. The contact area and interface width of the junction are found to increase with heat pulse power albeit at different rates. The results suggest that it is possible to increase the junction area without significant mixing of atoms across the junction interface by tailoring the heat pulse power.

Cubic-Shaped and Rod-Shaped YPO4 Nanocrystal-Doped Optical Fibers: Implications for Next Generation of Fiber Lasers

“…On the other hand, as it was previously mentioned, it is inferred that a considerable reaction between the nanoparticles and the melted silica-based of the core occurs during fiber drawing in the interval 1950 °C < T ≤ 2000 °C, which causes the growth of some cubic-shaped nanoparticles up to ∼180 nm (Figure e). It is worth noticing the decrease in the number of the smallest nanoparticles, between 20 and 30 nm, in the fiber core as temperature increases (see histograms of Figure c–e), which is logical considering that the melting temperature scales with the material dimensions . Therefore, taking into consideration this observed behavior, it is suggested that the smallest nanoparticles start to be dissolved as temperature increases and react with the existing bigger nanoparticles which causes the increase of particle size due to that compositional enrichment.…”

“…It is worth noticing the decrease in the number of the smallest nanoparticles, between 20 and 30 nm, in the fiber core as temperature increases (see histograms of Figure 1c−e), which is logical considering that the melting temperature scales with the material dimensions. 24 Therefore, taking into consideration this observed behavior, it is suggested that the smallest nanoparticles start to be dissolved as temperature increases and react with the existing bigger nanoparticles which causes the increase of particle size due to that compositional enrichment. The proximity of nanoparticles to each other for the lowest drawing temperatures eases this phenomenon as temperature increases, with mass transport being a thermally activated process.…”

Structural and Optical Properties of Smooth Surface TCO Thin Films Deposited on Different-Sized Staked Nanoparticle Layers for Window Electrode of Thin Film Si Solar Cells

“…All NPZnO layers were coated by spin-coating method at 2000 rpm and then dried for 10 min at 70°C in air condition. In addition, to obtain different-sized NP-ZnO by neckingeffects, 20) NP-ZnO layers were heated for 1 h at temperatures of 450°C, 500°C, 550°C, 600°C, and 650°C in an electric furnace (HPM-OG, AS ONE Co.), respectively. After the formation of the light-scattering layer, the NP-TiO 2 layer was fabricated onto NP-ZnO layers by the squeegee method.…”

Size-dependent melting and coalescence of tungsten nanoclusters via molecular dynamics simulation

“…Considerable efforts, both experimental and theoretical, have been devoted to understand the various physical behaviors of nanoclusters, including the melting and freezing, coalescence or sintering, as well as the deposition on different substrates and so on. [4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] However, there is a difficulty in experiments because large numbers of repetitions and attempts are needed due to varying parameters in preparing nanoclusters. Fortunately, molecular dynamics (MD) simulations offer an effective tool for studying properties of nanoclusters and complement ongoing experimental efforts.…”

“…13,14 On the other hand, investigations have also indicated that small nanoclusters can coalesce into large spherical or rodlike clusters. 11,14,15,18 Tungsten (W) as well as its alloys and compounds are widely used in national defense, aerospace, electronic engineering, the energy industry, the metallurgical industry and mechanical processing due to their extraordinary physical and thermal properties such as high density and high strength. To date, there have been really limited reports about the melting processes of W nanoclusters.…”