Structural transitions and melting in LJ(74-78) Lennard-Jones clusters from adaptive exchange Monte Carlo simulations

The Journal of Physical Chemistry. a
Vladimir A MandelshtamFlorent Calvo

Abstract

Phase changes in Lennard-Jones (LJ) clusters containing between 74 and 78 atoms are investigated by means of exchange Monte Carlo simulations in the canonical ensemble. The replica temperatures are self-adapted to facilitate the convergence. Although the 74- and 78-atom clusters have icosahedral global minima, the clusters with 75-77 atoms have decahedral ground-state structures and they undergo a structural transition to icosahedral minima before melting. The structural transitions are characterized by quenching and by looking at the Q4 and Q6 orientational bond order parameters. The transition temperatures are estimated to be 0.114, 0.065, and 0.074 reduced units for LJ75, LJ76, and LJ77, respectively. These values, their ordering and the associated latent heats are compared with other estimates based on the harmonic superposition approach.

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Citations

Mar 19, 2014·The Journal of Chemical Physics·Ray M SehgalDavid M Ford
Jan 26, 2010·The Journal of Chemical Physics·Anne K StaraceMartin F Jarrold
Aug 3, 2014·The Journal of Chemical Physics·Jacob D Stevenson, David J Wales
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Aug 10, 2007·The Journal of Physical Chemistry. a·Vladimir A Sharapov, Vladimir A Mandelshtam

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