Hi,
I want to calculate strain for Au nanorod structure containing different facets i.e. 100, 110, 111 etc. Does anyone have idea how to calculate and see what effect it has on the structure. I know about the Fix deform but is there anyother way to calculate strain without deforming it.
Thanks!
Hi,
I want to calculate strain for Au nanorod structure containing different
facets i.e. 100, 110, 111 etc. Does anyone have idea how to calculate and
see what effect it has on the structure. I know about the Fix deform but is
there anyother way to calculate strain without deforming it.
this is a very confusing question. strain is an input parameter that
you apply to your system and not something you need to compute. there
are different ways how you can strain a specific structure. fix deform
is typically used to strain a bulk (or periodic system), whereas
isolated systems can be strained by displacing groups of atoms and
immobilizing others.
there are many examples and discussions on that subject in the mailing
list archives and you should probably also consult with your adviser.
a mailing list is a bad replacement for that.
axel.