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• W2100179629 abstract "We report results from canonical molecular dynamics (MD) and jump-walking Monte Carlo (MC) simulations, which show two sequential solid–solid transformations of nanosized (∼2 nm) free TeF6 clusters on cooling below their solidification point. MC and MD simulations define the same temperature interval (76±4) K for the discontinuous (first order) transformation of 59-molecule TeF6 clusters and (29±5) K for the continuous transformation. We conclude that the ergodic requirements can be satisfied in solid–solid transformations of these specific clusters. The discontinuous transition is characterized with dynamically coexisting phases in a single cluster observed in MD simulations. The coexisting phases are stabilized by kinetics of small systems, although they might be thermodynamically unstable in the bulk of the same material." @default.
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• W2100179629 date "2002-10-01" @default.
• W2100179629 modified "2023-09-26" @default.
• W2100179629 title "Temperature induced phase transformations of molecular nanoclusters" @default.
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• W2100179629 doi "https://doi.org/10.1016/s0042-207x(02)00291-9" @default.
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