A Lennard-Jones embedded-atom potential and its application to the study of melting

摘要

The nearest-neighbour Lennard-Jones potential from the embedded-atom method is extended to a form thatincludes more than nearest neighbours. The model has been applied to study melting with molecular dynamics. Thecalculated melting point, fractional volume change on melting, heat of fusion and linear coefficients of thermal expansionare in good agreement with experimental data. We have found that the second and third neighbours influence the meltingpoint distinctly.