[lammps-users] potential for bismuth

Dear lammps users:
Does any one know where I can get the potential parameter of bismuth for MD simulation.

ChenJi
Material Science And Engineering Department
Xi’An Technological University
Xi’An,ShanXi Province,710032
P.R.C.

Dear Chenji,

I afraid that answer is that there is no correct potential for bismuth. I looked into this some 10 months ago and I could only find:

D.K. Belashchenko and O.I. Ostrovskii, The embedded atom model for
liquid metals: liquid gallium and bismuth, Russian Journal of Physical
Chemistry, vol. 80 no.4, p.509-522, 2006

Gonzalo Gutierrez, Eduardo Menedez-Proupin and Anil K. Singh, Elastic
properties of the bcc structure of bismuth at high pressure, Journal of
Applied Physics 99, 103504, 2006

So, from titles you can conclude that these trys havent been too succesfull. They didnt even get the correct lattice structure. Of course I dont know if someone has published better last 10 months.

Bismuth is weird heavy stuff and making of potential is highly challenging, but if you can do it, it is a great merit.
There is some potential for Pb if it could be used to imitate in your case.

Tuomo Hyvönen

2009/11/7 limitworld <[email protected]…127…>