Onset of Melting in Finite Ion Crystals: The Role of Structural Isomerization

Abstract

We theoretically investigate the microscopic mechanism of melting in finite two-dimensional ion crystals confined in anisotropic traps. Building on our previous studies of melting probability as a function of temperature and anisotropy, we extend the analysis to crystal sizes ranging from $N=4$ to $N=101$ ions and examine how structural isomerization modifies the melting pathways. Using molecular dynamics simulations together with Metropolis-Hastings equilibrium sampling, we analyze radial fluctuations, angular disorder, Lindemann parameters, and isomer-dependent energy landscapes in these Coulomb crystals. We find that crystals with identical particle number and trap anisotropy can exhibit substantially different melting behavior depending on the metastable structural isomer they occupy. Contrary to a simple soft-mode instability picture, the observed melting process is characterized by a gradual thermally-driven accumulation of radial and angular disorder. Structural isomerization reshapes the fluctuation channels through which delocalization develops, leading to nonuniform melting probabilities across temperature and anisotropy space. These results provide a unified microscopic picture of melting in finite ion crystals and clarify the role of structural rearrangements in finite-size phase transitions.