Structure diagram of binary Lennard-Jones clusters
نویسندگان
چکیده
منابع مشابه
Structure diagram of binary Lennard-Jones clusters.
We analyze the structure diagram for binary clusters of Lennard-Jones particles by means of a global optimization approach for a large range of cluster sizes, compositions, and interaction energies and present a publicly accessible database of 180 000 minimal energy structures (http://softmattertheory.lu/clusters.html). We identify a variety of structures such as core-shell clusters, Janus clus...
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The size-temperature "phase diagram" for small Lennard-Jones clusters LJn (n< or =147) is constructed based on the analysis of the heat capacities Cv(T) , computed by the parallel tempering Monte Carlo method. Two types of "phase transitions" are often observed: the higher-temperature solid-liquid transition, due to melting of the cluster core, and the lower-temperature melting that occurs with...
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We examine in detail the causes of the structural transitions that occur for those small LennardJones clusters that have a non-icosahedral global minima. Based on the principles learned from these examples we develop a method to construct structural phase diagrams that show in a coarse-grained manner how the equilibrium structure of large clusters depends on both size and temperature. The metho...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2016
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4954938