Molecular dynamics simulation of aluminium melting

摘要

Solid–liquid phase transition has been simulated by the molecular dynamics method, using isobaric–isoenthalpic ensemble. For interatomic potential, glue potential has been selected. The original algorithm for bookkeeping of the information on neighbouring relationships of the atoms has been developed and used in this research. Time consumption for calculation of interatomic forces has been reduced from o(N2) to o(N) by the use of this algorithm.