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ISSN Imprimir: 2572-4258
ISSN On-line: 2572-4266
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COMPUTER SIMULATION OF THE PHASE TRANSITIONS IN CLUSTERS
RESUMO
Methods to analyze the peculiarities of configuration transitions in clusters, mostly of the phase transition in clusters with methods of its description, are presented. The analysis of configuration transitions in an atomic system is based on the behavior of the potential energy surface (PES) of this system. The importance of thermal motion of atoms in clusters for configuration transitions is shown. This means that in the analysis of the cluster phase transitions the density functional theory (DFT) may lead to an error, say, to a doubled melting point. Hence in such an analysis the static methods for interaction in clusters, i.e., DFT, must be combined with a dynamic method, say, with the molecular dynamic method for cluster atoms.