Abstract:
The melting of neon crystals in strong homogeneous magnetic elds has
been simulated using the Monte Carlo method, the parallel tempering approach
and multi-histogram analysis were used to speed up convergence and
increase the accuracy. A computer code for the simulation of neon nanoclusters
has been extended introducing periodic boundary conditions. To
accommodate the e ects of diamagnetism and due to the perpendicular paramagnetic
bonding mechanism, we have relaxed the cubic symmetry of the
simulation box allowing for independent changes of the length of the simulation
box in z direction, the direction of the applied magnetic eld. It is
found that the melting point increases drastically with the magnetic eld
strength, and the potential surface computed on CCSD(T) level gives much
higher melting points than the one based on MP2 level calculations. After
the relaxation, we saw a solid to solid phase transition happening at higher
temperatures. By examining the con gurations of the atoms and analyzing
the radial distribution histograms, we found traces of an fcc to hcp transition
in neon crystals and layers in the liquid phase.