QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: continent on June 6, 2013, 16:51

Title: Strain in Al-InSe-Al interface
Post by: continent on June 6, 2013, 16:51

Dear Sir
       I am trying to build a Al-InSe-Al interface, but I found the strain between the two supercells is 5.3%, I want to know if it is small enough to do the next calculations ?  The example of Si-Si3N4-interface you provided on website is only 0.1%, so  5.3% should be very large.   If it is too large, how should I adjust the structure ?

thank you very much

     

Title: Re: Strain in Al-InSe-Al interface
Post by: zh on June 7, 2013, 08:01

Increase the supercell size to make interface be matched as possible.

Title: Re: Strain in Al-InSe-Al interface
Post by: continent on June 7, 2013, 16:17

Quote from: zh on June  7, 2013, 08:01

Increase the supercell size to make interface be matched as possible.

Thank you sir, yes, the strain decreases with increasing the supercell, but the number of atoms also greatly increase.
What is a compromise strain? 1%, 2%, or 3% ?

Title: Re: Strain in Al-InSe-Al interface
Post by: zh on June 8, 2013, 08:24

What is a compromise strain? 1%, 2%, or 3% ?
[/quote]
It depends on the problem under study. No conclusive answer to this point.

Title: Re: Strain in Al-InSe-Al interface
Post by: continent on June 8, 2013, 14:18

thank you very much, I understand it