[lammps-users] potentials for SiO2 and Hafnium

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1

Hello everyone,

Does anybody have information on potentials to model SiO2 and Hafnium, Hafnium oxide?

thanks
Jaime

2

Jaime,

Here are references for the Tersoff-type potentials by Iwasaki:

T. Iwasaki, “Molecular-dynamics analysis of interfacial diffusion between
high-permittivity gate dielectrics and silicon substrates”, J. Materials Research, vol. 19, no. 4, Apr 2004 pp. 1197-1202

T. Iwasaki, “Molecular-dynamics study of interfacial diffusion between
high-permittivity gate dielectrics and germanium substrates”, J. Materials Research, vol. 20, no. 5, May 2005 pp. 1300-1307

Regards,

3

Hi everyone,

Dose anybody know the potentials to model BCC Fe, other than the Finnis-Sinclair potential provided in the potential dir. I wanna compare the simulation results with different potentails, especially MEAM one. Your advice is highly appreciated.

Thanks in advance!

Ajing

4

Ajing,

How about the MEAM Fe potential work from Lee and Baskes (i.e.: Phys. Rev. B 62, 8564 - 8567 (2000) Second nearest-neighbor modified embedded-atom-method potential ) ?

Paul

5

Paul,

Thanks for your reply. Do you have the potential files in LAMPPS format to share? or can you tell me the relevent website or the author’s contact information?

AJING

6

Unfortunately, no. I’m sure that you could find their contact info if you search around for it on the web.

Paul