[lammps-users] create an alloy

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1

Hi,

I am a newbie in Lampps. I am trying to build an alloy, suppose 90% Ni and 10% Au.

For that I created a box, and filled the box with Ni. then ‘set’ the 10% atoms with Au. My code is following,

region ezazbox block 0 16.0 0 10.0 0 2.828427
create_box 3 ezazbox

lattice fcc 3.52 orient x 1 0 0 orient y 0 1 1 orient z 0 -1 1 &
origin 0.5 0 0

create_atoms 1 box

set group all type/fraction 2 0.1 93432

pair_style eam
#pair_coeff * * Ni_u3.eam
pair_coeff 1 1 Ni_u3.eam
pair_coeff 2 2 Au.eam

Is that ok? if so, what will be the pair_coeff for 1_2 and 2_1? If someone can help, that will be great.

Thanks in advance,

Tawhid

2

Viz your system to see if its OK at the periodic boundaries. Look
at what the "set" command says it did. Read the doc page
for EAM which tells you how it computes the cross interactions.

Steve