QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: mqw on May 24, 2014, 13:09

Title: strain on Si
Post by: mqw on May 24, 2014, 13:09

What is the method to put an uniaxial strain along [110] direction in a bulk silicon using the stretch cell function?

Title: Re: strain on Si
Post by: zh on May 26, 2014, 07:08

You can build a supercell in which  the [110] direction of bulk silicon is one of the lattice vectors.  For example, cleave the (110) surface of bulk silicon and construct a supercell of such slab without vacuum layer. And then you can easily apply uniaxial strain along your desired direction by changing the lattice constant of this supercell.

Title: Re: strain on Si
Post by: Black Metal on July 26, 2014, 12:14

Hi, What is the method For apply strain (uniaxial and biaxial) To Silicon Nanowire [100] [110]...!!!???

Title: Re: strain on Si
Post by: zh on July 26, 2014, 15:26

The biaxial strain may be not applicable to the individual nanowire system. The uniaxial strain of nanowire can be applied by changing the periodic length of nanowire.

Title: Re: strain on Si
Post by: Black Metal on July 26, 2014, 16:41

Thanks, A Question ...!!!
How apply uniaxial strain to Nanowire By ATK ...!!!???
Is it possible to use the option Builders --->Interface ...!!!???

Title: Re: strain on Si
Post by: Anders Blom on July 27, 2014, 08:33

No, just open Bulk Tools>Lattice Constants, make sure "Keep fractional coordinates" is selected, and change the length of the unit cell along the nanowire axis (typically Z||C). If the original cell is 10 Å and you want tensile 1% strain, make it 10.1 Å, and so on.

Title: Re: strain on Si
Post by: Nayab Shiraz on April 20, 2020, 20:16

What is the difference between applying strain by changing lattice parameter and using stretch cell in quantum ATK?

Title: Re: strain on Si
Post by: Anders Blom on April 20, 2020, 20:28

Both can achieve the same, and more/less. In both cases you have to be careful to not only stretch the cell (the lattice parameters) but also move the atoms along. In the Lattice Parameters widget, make sure to use Fractional coordinates to achieve this, in the Stretch cell you need to select the atoms you want to stretch (all of them if you want to match the Lattice Parameters widget) and to choose "stretch" atom.

Title: Re: strain on Si
Post by: Nayab Shiraz on April 20, 2020, 20:31

Thank you so much for the response.