Simulation of the processes of structuring of copper nanoclusters in terms of the tight-binding potential

Stability and thermal evolution of transition metal and silicon clusters

“…The variation of the nanoparticle structure as a function of the cooling rate was consistently analyzed. 71,74 As expected, transition to close-packed structures took place irrespective of the final cooling temperatures. However, detailed analysis demonstrated that at high final temperature, the content of Dh clusters decreased with a decrease in the cooling rate compared with their content at 77 K. This is related to the fact that the Dh structure was intermediate between the icosahedral and close-packed fcc and hcp structures under conditions where there was enough kinetic energy initiating internal rearrangements in the system.…”

“…For this purpose, cooling of a vapour ± gas Cu system with three different cooling rates, V cool = 0.05, 0.025 and 0.005 K ps 71 , and two final temperatures T = 373 and 77 K was studied by the MD method. 71 These final temperatures were selected in view of the fact that not only inert gases but also liquid nitrogen and even usual water (boiling points of 77 and 373 K, respectively) are used as cooling agents in the facilities for the production of metal nanopowders.…”

“…Within the framework of the statistical computer methods being developed [both classical (MD and MC) 8,71,72 and quantum methods like the Car ± Parinello method 73 ] using the multiple-processor computations of cluster series (LAMMHS 13 ), it is possible to elucidate this effect on the real vapour ± gas condensation processes. For this purpose, one should study virtual analogues of the elementary events of the atom and cluster kinetics such as the formation of primary atomic configurations (dimers, trimers and so on), their growth by atom-by-atom deposition and via mutual collisions and the subsequent coalescence and coagulation processes at specified thermodynamic and kinetic parameters.…”

“…13,62,64 After completion of this process, different mechanisms of the subsequent growth are possible, the most important of these being agglomeration and coalescence. 14,71,80 The cluster agglomeration includes the stage of accretion virtually without change in the shape. Upon coalescence, the clusters are fused to one another to give a single particle with a shape differing from the shapes of the primary clusters before the collision.…”

Effect of disorder on the structure of small aluminum clusters during heat treatment

“…This approach is rather widely used in the computer simulation of the melting (crystallization) of metal nanoclusters and makes it possible to accurately determine their onset [18][19][20]. The structural transi tions were determined with the use of visualizers and from graphs of the radial distribution function and the temperature dependence of the potential energy.…”