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 the second-nearest neighbour interactions into account, have been unsuccessful. Structural stabilities of other hcp metals have also been examined.
- Publication:
-
Modelling Simul. Mater. Sci. Eng.
- Pub Date:
- March 2002
- DOI:
- 10.1088/0965-0393/10/2/307
- Bibcode:
- 2002MSMSE..10..205M