The nematic-isotropic transition of the Lebwohl-Lasher model revisited

We revisited the nematic-isotropic (NI) transition of the Lebwohl-Lasher lattice model with a detailed investigation of samples containing 200 x 200 x 200 particles. The large-scale Monte Carlo (MC) simulations involved were carried out following the standard Metropolis, as well as the cluster MC Wolff algorithms. A notable free-energy barrier was observed between the isotropic and nematic phase, leading to long-lived metastable states and hysteresis. We provide an improved estimate of the nematic-isotropic transition temperature T-NI, of the supercooling and superheating temperatures, of the temperature of divergence of pretransitional effects TC* as well as an analysis of the size distribution of the ordered domains above T-NI, contributing to a better understanding of this transition of key importance for liquid crystals. This article is part of the theme issue 'Topics in mathematical design of complex materials'.

Automated summary

Through large-scale MC simulations, a notable free-energy barrier between the isotropic and nematic phases was observed, leading to long-lived metastable states and hysteresis. Improved estimates of the nematic-isotropic transition temperature and related parameters were provided, along with an analysis of the size distribution of ordered domains above T-NI.