2NN MEAM for Gold

Hello,

I was wondering if anybody wants to share with me the necessary
parameter files to run a 2NN MEAM simulation of Au.
Than you in advance!

Marcos Villarreal
Universidad Nacional de Cordoba
Argentina.

Hi Marcos,

You can find necessary parameter for 2NN MEAM potential of fcc metals in the following paper.

PRB, 68, 144112, 2003.

Hope this paper will help you.

Mine Konuk

2011/6/21 marcos <[email protected]…43…706…>

Thank you Mine,

I already read the paper. The problem is that it is not totally clear to
me how to put this parameters in library.meam and in.Au.

Marcos.

Marcos,

you should put the necessary parameters for 2NN into a file (for example Au.meam) and then you can use the following pair_coeff command:

pair_coeff * * library.meam Au Au.meam Au

In Au.meam file, to activate 2NN MEAM you set nn2 value. For other important setting parameters (such as Cmin, Ec, rc) you can read lammps manual:

http://lammps.sandia.gov/doc/pair_meam.html

Mine Konuk

2011/6/21 marcos <[email protected]…2706…>

Thank you Mine,

So, you are saying that it is not necessary to modify library.meam
provided with the distribution?

Marcos.

The parameters in library.meam are taken from the paper published by Baskes in 1992. You should change the parameters according to 2NN-MEAM also with the extra setting parameters in Au.meam file.

Mine

2011/6/21 marcos <[email protected]…2706…>

Thank you very much Mine

Marcos