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Re: [lammps-users] EAM Potential Field for an alloy
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Re: [lammps-users] EAM Potential Field for an alloy


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Tue, 24 Apr 2018 10:12:00 -0400

On Tue, Apr 24, 2018 at 10:08 AM, Jeong Won Kim <jeongwkim56@...24...> wrote:
> Thank you for your reply.
>
> As you suggested if I want to combine multiple single element potential
> files, is it done by pair_style hybrid command and then adding other
> potential files or I'm wrong?

you are wrong! that is *not* what i suggested. please re-read my
e-mail and do it more carefully. also study the documentation for pair
style eam (not eam/fs or eam/alloy) *very* carefully.

axel.

>
> Kind regards,
>
> Ehsan
>
> On Tue, Apr 24, 2018 at 6:08 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:
>>
>> On Tue, Apr 24, 2018 at 9:11 AM, Jeong Won Kim <jeongwkim56@...24...>
>> wrote:
>> > Dear all,
>> >
>> > I am trying to simulate an alloy containing 6 elements (Fe, Au, B, Co,
>> > Ni,
>> > Zr ). Clearly, its potential file is not in literature nor in lammps
>> > library. What are the ways of generating an EAM potential file for such
>> > a
>> > system? Should I conduct some experiment or it must be done with DFT and
>> > first-principle calculations?
>>
>> i do not know how to parameterize for EAM, but i would look up how
>> others have done their parameterization in the published literature. i
>> would expect there are some papers describing potentials for alloys.
>> if not for all of the elements, at least for some, and then it becomes
>> just a matter of taking what is already there and adding to it in the
>> same way.
>>
>> if my understanding of the documentation is correct, than you may
>> start by using the plain eam pair style and combine multiple single
>> element potential files in the suitable format, and LAMMPS should
>> create a mixed potential for you. that may not be optimal for your
>> needs, but might give you a start.
>>
>> of course, validation for such a complex compound is going to be a major
>> pain...
>>
>> axel.
>>
>> >
>> > Any advice and suggestions will be greatly appreciated.
>> >
>> > Kind regards,
>> > Kim
>> > .
>> >
>> >
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>> >
>>
>>
>>
>> --
>> Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
>> College of Science & Technology, Temple University, Philadelphia PA, USA
>> International Centre for Theoretical Physics, Trieste. Italy.
>
>
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.