QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: fangyongxinxi on April 23, 2013, 04:23

Title: The algorithm of interface match in "interface build"
Post by: fangyongxinxi on April 23, 2013, 04:23

Dear Sir,
I find the atk-12.8.0 can help us build interface model very easily, it helps me alot, and I love it very much.
In the interface build process, the ATK will give you alot of chooses with different "atoms number" and "mean strain", I have one question about it:
what's the algorithm to get the "atoms number"--"mean strain", or some paper mentioned how to get a picture like that ?

Thanks~

Title: Re: The algorithm of interface match in "interface build"
Post by: kstokbro on April 23, 2013, 10:54

Hi Fang,
We did not publish it, but it is relative simple.
We try all possible combinations of supercells and rotations between the two crystals and for each combination and rotation we calculate the strain, defined through the strain tensor which maps one lattice to the other.

The plot reports the combinations of supercells with low strain and for each combination is given the strain and number of atoms in the supercells.

You can control how many lattices and rotation angles are tested via the tool, set matching parameters under the select surface cell interface. If you increase n,m you will test many more lattices and the algorithm will be slower.

Title: Re: The algorithm of interface match in "interface build"
Post by: kstokbro on August 7, 2013, 10:21

We now have explained the interface builder algorithm in a paper, please check
arXiv:1308.0969