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Quantum-induced solid-solid transitions and melting in the Lennard-Jones LJ

Joel D Mallory1, Vladimir A Mandelshtam1

  • 1Department of Chemistry, University of California, Irvine, California 92617, USA.

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|September 17, 2018
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Summary

Quantum delocalization in Lennard-Jones (LJ) clusters induces solid-solid and melting transitions. The diffusion Monte Carlo method reveals LJ38 transitions to anti-Mackay structures as quantum effects increase.

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Area of Science:

  • Computational Physics
  • Quantum Many-Body Systems
  • Atomic and Molecular Clusters

Background:

  • Lennard-Jones (LJ) clusters exhibit complex solid-solid and melting transitions, extensively studied in computational physics.
  • Extending these studies to the quantum regime and exploring parallels with thermal transitions is of significant interest.
  • Systematic and numerically accurate studies of quantum-induced transitions in LJ clusters remain limited.

Purpose of the Study:

  • To investigate quantum-induced phase transitions in Lennard-Jones (LJ) clusters, specifically LJ38.
  • To apply the diffusion Monte Carlo method for accurate numerical simulations of quantum effects.
  • To explore the relationship between quantum delocalization and structural transformations in LJ clusters.

Main Methods:

  • Utilized the diffusion Monte Carlo (DMC) method for quantum simulations.
  • Studied the LJ38 cluster, starting from its truncated octahedral global minimum configuration.
  • Systematically varied the de Boer quantum delocalization parameter (Λ) to probe quantum effects.

Main Results:

  • Observed two sequential solid-solid transitions in LJ38 as Λ increased, transitioning to anti-Mackay configurations.
  • At high Λ values, the cluster exhibited complete melting, characterized by ground state wavefunction delocalization.
  • The delocalized wavefunction spanned multiple potential energy minima, indicating a fluid-like state.

Conclusions:

  • Quantum delocalization significantly influences the structural dynamics of LJ clusters.
  • The study provides accurate numerical evidence for quantum-induced solid-solid and melting transitions in LJ38.
  • Findings highlight the importance of quantum effects in understanding cluster behavior at low temperatures.