QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Anurag Chaudhury on May 15, 2017, 15:20

Title: strain
Post by: Anurag Chaudhury on May 15, 2017, 15:20

Hello everyone,

1) Is there a way to apply strain in the entire Central Scattering region (including electrode extensions) keeping the electrodes unstrained?
2) And should force & stress optimization be done after applying strain? If so, then for stress optimization, which directions should be kept unconstrained for uniaxial and for biaxial strain? 

Title: Re: strain
Post by: Anders Blom on May 15, 2017, 20:57

1) No, because the electrode copies must be exactly the same as the electrodes. However, if you place another repetition of the electrodes in the central region, and strain that (and leave the copy unstrained) you get exactly the effect you indicate.

2) Stress no, because your strained state is not in equilibrium so it would actually relax back to the unstrained state (unless you include the strain in the optimizer, but I would then still optimize it as a bulk (slab) with the electrode copies as rigid bodies.