Commit 99292e4c authored by Francisco Javier Dominguez Gutierrez's avatar Francisco Javier Dominguez Gutierrez
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The geometry of a hydrogen atom in an interstitial site in a W sample was
obtained as follows:
1.- A pristine W sample based in a bcc unit cell is build and energy
optimized by using lammps with the tersoff potentials.
2. Then a H atom was inserted in a tetrahedral site into the
optimized W sample.
3.- The sample with a H atoms is energy optimized with lammps and
tersoff potentials.
4.- The obtained W-H sample is used to compute the DVs of:
a) bcc W atom
b) H atom in a tetrahedral instersitial site
c) W atom as first nearest neighbor to the H atom
d) W atom as second nearest neighbor to the H atom
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