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4. Questions and anwers

PabloMartin91 edited this page Jan 31, 2021 · 10 revisions

1- Is KIMERA useful to study precipitation?

No, it is not. Altough KIMERA takes into account the precipition of the ions back into the mineral, precipitation is not explecitly considered.

2- I want to study the dissolution of an specfic plane of the mineral using a slab model, how can I do it?

You have 'simply' to change the orientation of your mineral unit cell. VESTA program allows to do this transformation. In the next link you have an example. Note that you may have to change the unit cell parameters in your input file.

3- Is there any way to define a dislocation with higher detail rather that the proposed one in the Topography section?

Instead of using the dislocations commands of the Topography section, you can change the type of the atoms where you want to define the dislocation, using one of these commands of the Particle type modifiers section:

CHANGE_XY_DISLOCATION_TYPE                     (double)x    (double)y   (double)radius  (text)final_atom_type  
                                                (optional line) FROM_Z_TO_Z          (double)bot_z       (double)top_z
                                                (optional line) ANGLE_XZ_ANGLE_YZ    (double)angle_xz    (double)angle_yz

CHANGE_XZ_DISLOCATION_TYPE                     (double)x    (double)z   (double)radius   (text)final_atom_type   
                                                (optional line) FROM_Y_TO_Y          (double)bot_y       (double)top_y
                                                (optional line) ANGLE_XY_ANGLE_ZY    (double)angle_xz    (double)angle_yz

CHANGE_YZ_DISLOCATION_TYPE                     (double)y    (double)z   (double)radius   (text)final_atom_type   
                                               (optional line) FROM_X_TO_X          (double)bot_x       (double)top_x
                                               (optional line) ANGLE_YX_ANGLE_ZX    (double)angle_yx    (double)angle_zx

And then define the desired contribution to the energy barrier of that type of atom in the events definition.

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