Strain

[SAKINA]

Hi,

I am studying about strain effect in modified GNR structure. After applying strain is there other method to prove that strain is exist in the structure, for example in form of isosurface or different density of colour to state that there is strain effect in the structure?

Thank you

[zh]

The direct way is to check the stress tensor of lattice.   

[SAKINA]

 Is there other method to detect strain at the located place in the structure? What i means is the value of strain can be state in the figure below as i  attached. Please note that the figure below is not mine, it is based on other research. However, is there any method that available in Quantum Wise to obtain this type of result?

Thank you

[Jess Wellendorff]

One way would be to derive the local stress/strain from the local bond lengths, which may be shorter or longer than in other parts of your configuration.

[Petr Khomyakov]

To visualize local strain in a structure, you need to have a reference, strain-free structure that is in equilibrium (ion, volume and shape optimized) state. The local strain in the strained structure could then be defined as a displacement of atoms from their equilibrium positions in the corresponding reference, strain-free structure.     

[Anders Blom]

The LocalStress analysis option for classical potentials in ATK will do this.
http://docs.quantumwise.com/manuals/Types/LocalStress/LocalStress.html