stacking fault energy calculation for base centered tetragonal lattice

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1

Hello Lammps users,

Could you please help me calculating the stacking fault energy of a base centered tetragonal lattice in lammps. I have a base centered tetragonal NiHf structure but I don’t know which is its slip plane and direction of burgers vector.

Here is the data file of the unit cell of NiHf: type 1: Hf, type 2: Ni

12 atoms

2 atom types

0.0 6.4110303 xlo xhi

0.0 6.4110303 ylo yhi

0.0 5.2326818 zlo zhi

Atoms # atomic

1 1 1.0528796 2.1526358 0.0

2 1 5.3581505 4.2583947 0.0

3 1 2.1526358 5.3581505 0.0

4 1 4.2583947 1.0528796 0.0

5 1 1.0528796 4.2583947 2.6163409

6 1 5.3581505 2.1526358 2.6163409

7 1 2.1526358 1.0528796 2.6163409

8 1 4.2583947 5.3581505 2.6163409

9 2 0.0 0.0 1.3081705

10 2 0.0 0.0 3.9245114

11 2 3.2055152 3.2055152 3.9245114

12 2 3.2055152 3.2055152 1.3081705

Any help would be highly appreciated.

Best Regards,

Meghnath

2

sorry, but you seem to be confusing this mailing list with a classroom or a consulting service.
what you are asking about is not a LAMMPS problem, but a problem of you understanding the science you are doing.
please discuss this with your adviser or supervisor, who is responsible for advising/supervising your work.

axel.