Determination of the accuracy and reliability of molecular dynamics simulations in estimating the melting point of iron: Roles of interaction potentials and initial system configurations

Molecular dynamics (MD) simulations were carried out to investigate the melting transition of iron with an aim to determine the accuracy and reliability of simulated melting points (MP), computing efficiency, and the role played by initial configurations. Two simulation techniques with equilibrium and non-equilibrium heating, and two well-known potentials: Mendelev (EAM) and Etesami (MEAM) were used to investigate a variety of initial …