Relaxation dynamics in small clusters: A modified Monte Carlo approach

Relaxation dynamics in two-dimensional atomic clusters consisting of mono-atomic particles interacting through Lennard-Jones (L-J) potential has been investigated using Monte Carlo simulation. A modification of the conventional Metropolis algorithm is proposed to introduce realistic thermal motion of the particles moving in the interacting L-J potential field. The proposed algorithm leads to a quick equilibration from the nonequilibrium cluster configuration in a certain temperature regime, where the relaxation time (τ), measured in terms of Monte Carlo Steps (MCS) per particle, vary inversely with the square root of system temperature (√T) and pressure (P); τ ∝ (P√T)−1. From this a realistic correlation between MCS and time has been predicted.