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


From: Trung Phung <clone.1.trung@...24...>
Date: Tue, 22 Aug 2017 12:39:35 +0900

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 ?

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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