Atomistic simulations of melting and solidification using temperature accelerated molecular dynamics

A detailed understanding of melting/solidification mechanisms in metals remains obscure, though over the years many simulations and experiments have been performed for clarifying it. We have applied the enhanced-sampling method, Temperature-Accelerated Molecular Dynamics, to study the melting/solidification of FCC metals like copper, nickel under the constant temperature and pressure conditions. Free energy surfaces along Steinhardt order parameters and local density are obtained and minimum free energy path (MFEP) between the metastable states are calculated. An analysis of the atomic structure along the MFEP, reveals that an interplay between orientation ordering and positional ordering governs this phase transition.