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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 10:24:18 -0400

...and let me emphasize, that using pair style hybrid is a
particularly bad idea for multiple EAM potentials, since it will not
share the density contribution for computing the embedding term across
the multiple hybrid potential partitions. that is why you need "real"
mixing of potentials within the pair style.

axel

On Tue, Apr 24, 2018 at 10:12 AM, Axel Kohlmeyer <akohlmey@...24...> wrote:
> 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.



-- 
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.