Molecular dynamics study showing the effect of quenching temperature on structural changes of a molten Cu₄₁₁cluster

Abstract

Molecular dynamics simulations were conducted to study the structural changes of a molten Cu 411 cluster during quenching. It is shown that quenching temperature strongly affects locally ordered structural changes. Simulation results establish the pathway of the structural changes by using mean square displacement, the pair analysis technique and pair distribution functions. At relatively high temperatures above 700 K, a few locally ordered structures can be formed. When the quenching temperature is decreased, fcc and hcp ordered structures increase in the early stage of the structural changes. Then, the growth of the fcc ordered structures dominates after crystallization processes. At low temperatures, the atoms in this cluster are packed together in a certain number of fcc and hcp ordered structures as well as in a few locally ordered structures on icosahedral geometries.

Molecular Dynamics Simulations of Structural Changes for a Molten Ag54Cu1 Cluster during Cooling

“…Computational approaches become the most efficient way to do the research on structural transformation during the process of cooling, where molecular dynamics (MD) is a way that suit the packing structure and atomic movements in those small sized clusters. The MD simulations have been used widely in phase transformation in metal and alloy [11][12][13][14].…”

Simulating Structural Transformation of a Cu₁₅₅₃ Nanoparticle on Heating at Atomic Scale

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