how can I find this potential(Al_mishin.eam.alloy) for Al?

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1

Dear all,

A have some question about the lattice command that is mentioned below for creating BCT

bct5 unit cell

lattice custom 3.448 &
a1 1.0 0.0 0.0 &
a2 0.0 1.0 0.0 &
a3 0.5 0.5 0.397 &
basis 0.0 0.0 0.0

region box block 0.0 6.0 0.0 6.0 0.0 4.0

create_box 1 box
create_atoms 1 box basis 1 1

pair_style eam/alloy
pair_coeff * * …/…/potentials/Al_mishin.eam.alloy Al

2

Dear all,

I have some questions about the lattice command that is mentioned below for creating BCT(written by Suleiman)

bct5 unit cell

lattice custom 3.448 &
a1 1.0 0.0 0.0 &
a2 0.0 1.0 0.0 &
a3 0.5 0.5 0.397 &
basis 0.0 0.0 0.0

region box block 0.0 6.0 0.0 6.0 0.0 4.0

create_box 1 box
create_atoms 1 box basis 1 1

pair_style eam/alloy
pair_coeff * * …/…/potentials/Al_mishin.eam.alloy Al

  1. I want to know that how these numbers(3.448 & .397) are calculated?(lattice constant for Al that is FCC is 4.05)
  2. where can I find the potential that is used for Al ( Al_mishin.eam.alloy)?

It would be grateful if you help me,

3

The EAM doc page lists WWW sites that archive EAM potentials.
Re: the lattice command - I suggest you ask Suleiman how
he came up with it.

Steve