2NN MEAM for Gold

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1

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.

2

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 <arloa@…43…706…>

3

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.

4

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 <arloa@…2706…>

5

Thank you Mine,

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

Marcos.

6

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 <arloa@…2706…>

7

Thank you very much Mine

Marcos