Development of modified embedded atom method for a bcc metal: lithium

摘要

A new scheme of modified embedded atom method (MEAM) is proposed in this paper. The analytic form of the embedding function is modified. All the parameters of MEAM have been reset by relating them with bulk properties and some non-bulk properties, for example, the bond length of a dimer and the change of surface interlayer distance. The new scheme has been applied to calculate the elastic stiffness of crystal, the vacancy formation energy and some properties of non-bulk systems such as the surface energies for low index crystal faces, the bond length and the binding energy for a dimer. The results are compared with the experimental data and get a fairly good agreement. [References: 26]