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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4064 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2010-04-28 16:44:36 +00:00
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21
doc/compute_centro_atom.html
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@ -88,6 +88,27 @@ contibuting neighbor pairs in the summation in the formula above. And
it depends on the local defects surrounding the central atom, as
described above.
</P>
<P>Here are typical centro-symmetry values, from a a nanoindentation
simulation into gold (FCC). These were provided by Jon Zimmerman
(Sandia):
</P>
<PRE>Bulk lattice = 0
Dislocation core ~ 1.0 (0.5 to 1.25)
Stacking faults ~ 5.0 (4.0 to 6.0)
Free surface ~ 23.0
</PRE>
<P>These values are *not* normalized by the square of the lattice
parameter. If they were, normalized values would be:
</P>
<PRE>Bulk lattice = 0
Dislocation core ~ 0.06 (0.03 to 0.075)
Stacking faults ~ 0.3 (0.24 to 0.36)
Free surface ~ 1.38
</PRE>
<P>For BCC materials, the values for dislocation cores and free surfaces
would be somewhat different, due to their being only 8 neighbors instead
of 12.
</P>
<P><B>Restrictions:</B> none
</P>
<P><B>Related commands:</B>

21
doc/compute_centro_atom.txt
View File

@ -84,6 +84,27 @@ contibuting neighbor pairs in the summation in the formula above. And
it depends on the local defects surrounding the central atom, as
described above.
Here are typical centro-symmetry values, from a a nanoindentation
simulation into gold (FCC). These were provided by Jon Zimmerman
(Sandia):
Bulk lattice = 0
Dislocation core ~ 1.0 (0.5 to 1.25)
Stacking faults ~ 5.0 (4.0 to 6.0)
Free surface ~ 23.0 :pre
These values are *not* normalized by the square of the lattice
parameter. If they were, normalized values would be:
Bulk lattice = 0
Dislocation core ~ 0.06 (0.03 to 0.075)
Stacking faults ~ 0.3 (0.24 to 0.36)
Free surface ~ 1.38 :pre
For BCC materials, the values for dislocation cores and free surfaces
would be somewhat different, due to their being only 8 neighbors instead
of 12.
[Restrictions:] none
[Related commands:]