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[lammps-users] EAM Mixing Problem
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[lammps-users] EAM Mixing Problem


From: Rosita Masoudi <rositamasoudi@...24...>
Date: Wed, 4 Oct 2017 16:59:01 +0330

Dear All

Hi

Im trying to simulate a 3 component with Pd, Pt and C.
The problem is eam mixing is not triggered.


here is the part of input associated the potentials:

pair_style hybrid eam airebo 3.0 lj/cut 6
pair_coeff 1 1 eam Pt_u3.eam
pair_coeff 2 2 eam Pd_u3.eam
pair_coeff * * airebo CH.airebo NULL NULL C
pair_coeff 1 3 lj/cut 0.04092 2.936 6
pair_coeff 2 3 lj/cut 0.0335 2.926 6


The eam mixing is not occured in this hybrid mode. The mixing is ok when it is only eam and there is no 3rd element but in the hybrid mode that mentioned above, it wont happen.

I tried lj between 1&2 and its results are not correct.
Could you please help me to mix eam between 1&2??


I have used the eam alloy potential but its results are incorrect while single EAM universals (_u3.eam) are perfect.


Please help me

Regards
Rosita