Dear LAMMPS users,
I am working over a box simulating phase transformations, after obtaining the correct phases now I am doing tensile tests, my main reference is the material’s unitcell for the ‘hot’ phase so I use the lattice command and then replicate to achieve the desired size, the problem is that after the phase transformation I want to make some loading over the [101] direction, but I am not sure how to do that or which its the best way, the ideas I have came up with are,
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I can export the atoms coordinates and then rotate them in Matlab but I would rather not to interrupt the process outside lammps.
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Generate the atoms and define a box to obtain a flat face to apply the loading, then reorient the atoms so [101] gets aligned with [100] with the rotate in the displace_atoms command, then apply the loading as a uniaxial, is this possible and most of all correct?
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I have tought also just to generate the atoms and then to define the box to obtain a flat face to apply the loading, but still I am not sure on how to apply a load in not uniaxial directions, would be fine to use the next fix deform for that? I guess combining it with NVT ensemble would be all right but what about NPT*, is it posible to use it as shown below?
*fix 1 all npt temp 300 300 1 xy 0 0 1 y 0 0 1 drag 1
fix 2 all deform 1 xz erate 0.001 units box remap x
As always thank you for your help and recommendations,
Mario Muralles