I am trying to create a atomistic model of CoCrNi medium entropy alloy in LAMMPS. I have followed the procedure given in previous paper of replacing atoms in the model until the desired atomic ratio is obtained.
The crystallographic orientation of model is , and orientation. Later, I have performed energy minimization (using CG) and equilibration at 300K using NPT ensemble under periodic boundary condtions.
Unexpectedly and contrary to the literature, I have found that dense dislocations are forming at the boundary of simulation box. I tried different of ways like box relax, NVT, NVE, increasing the size of simulation box. However, the issue remains unchanged. I request any expert in this area provide some suggestion in this regards.
I'm not an expert in LAMMPS. What is the medium entropy of alloys? Alloys are solid solution, meaning that they are homogeneous. The size of atoms in alloys must be very similar to each other. In this case the entropy of mixing is the "conformational" entropy, which is easily to calculate for a large particles. For the nanoparticles, the contribution of the surface entropy must be calculated. I did not find in the literature how it can be calculated. Are the boundary conditions related to the change from homogeneous solid phase to the gas phase?
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