Hi,
I want to calculate the displacements along the axis of Nanorod to see the strain effect. You can see the structure of nanorod in attached file. There is command Displace/atom in lammps but I am not sure whether it will work for nanorod or not.
I will apperciate your comment/suggestions.
Thanks!
I have done this with Nanotubes in my electroinc structure code FreeON
I do not know lamps, but the strain relation can be computed in any code that gives a toto energy. For periodic systems I just increase and decreased the box size and computed the single point energy, fitted it and took the derivative to get the force(divide by l0 to get force per length). Tested with different length nanotubes. If the gold rod is periodic in x this is what I suggest you do
For a none periodic rod its a little trickier. I suggest you fix, if lamps lets you, the face atoms and just increase the separation. you can either extract out the force on these atoms, sum up the x component to get the plying force, ore compute the total energy, fir and compute the derivative
I am not aware of computer program for this. But one can measure the displacements on screen of a FEG SEM or a TEM online by using a nano-scale marker.
Thanks a lot for reply!
I found another way to calculate strain and displacement vector, by using OVITO http://www.ovito.org/.
- Badges
- Science topic
- Similar topics
- Engineering
- Materials Engineering