Instability of hcp structures in modified embedded atom method

Abstract

By performing isobaric-isothermal molecular dynamics simulations for Ti we have obtained the result that the `modified embedded atom method' potential creates stable structures different from the hcp structure, with a non-ideal c/a ratio that is experimentally stable. The hcp-to-bcc transformation at high temperature is reproduced. However, attempts to make the hcp structure the ground state structure, by adjusting the many-body screening function or by taking thesecond-nearest neighbour interactions into account, have been unsuccessful. Structuralstabilities of other hcp metals have also been examined.