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Re: [lammps-users] Alloys
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Re: [lammps-users] Alloys


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 22 Aug 2017 09:27:05 -0400



On Mon, Aug 21, 2017 at 11:39 PM, Trung Phung <clone.1.trung@...24...> wrote:
Dear Nili,

I believe you can use pair_style hybrid for this purpose. http://lammps.sandia.gov/doc/pair_hybrid.html
I imagine something like (suppose atom type 1 = CU, type 2 =Al)

pair_style hybrid eam/fs eam/alloy SOMETHING
pair_coeff        * *   eam/fs  Mendelev_Cu2_2012.eam.fs Cu NULL         # Cu-Cu interaction
pair_coeff * *   eam/alloy Al99.eam.alloy NULL Al                             # Al-Al interaction
pair_coeff        1 2  SOMETHING ?                                                         # what is Cu-Al interaction ?


​this is not a good idea. this way the embedding term​ of EAM is not computed for Cu-Al interactions. it would be somewhat acceptable to use a hybrid pair styles, if there as an Al object and a separate Cu object, but for an alloy, you need to have the mixed terms. There are several such potential files provided even in the LAMMPS potentials folder.

axel.


 
FYI, there is also a tool in lammps package called eam database (http://lammps.sandia.gov/doc/Section_tools.html#eam-database-tool) which create eam/alloy out of eam for single element, if it is what you need.

Cheers,
Trung

2017-08-19 23:35 GMT+09:00 Asadollahzadeh <niliasadollahzadeh@...24...>:
Hi my friends!
I want to simulate an alloy (base is Cu and then different percent of Al will be added, for example: (%100 Cu_%0Al ),(%90Cu_%10Al),........,(%0Cu_%100Al)).

I want to use "Mendelev_Cu2_2012.eam.fs" for Cu & "Al99.eam.alloy" for Al as force field,too.

How can I use *set command* for my target?

pair_style eam/fs
pair_coeff * * Mendelev_Cu2_2012.eam.fs Cu

pair_style eam/alloy
pair_coeff * * Al99.eam.alloy Al

Please help and guide me...

So thanks,
Nili


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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.