|From:||"Khourshaei Shar, Ali" <akhoursh@...6666...>|
|Date:||Mon, 18 Dec 2017 01:06:02 +0000|
Hi Prof. Kohlmeyer,
I got your point and my apology for failing to elaborate appropriately on the problem. For potential, I used tersoff potential which was calibrated by Brito Mota. For the initial configuration, I downloaded the .Cif file of Beta silicon nitride from crystallography.net and also I built it using the space group and then I replicated it to obtain a thin layer ( ending in the same results for both cases ). For stress, I used virial and for strain, it is engineering strain. I attached my files ( Si3N4. in as my initial configuration and Input.in as my input command SiN as the parameters of tersoff potential). I also, attach the diagram I expect to get based on a published paper . But, anyway the answer I get is not correct as I obtain a high value of fracture stress and even strain. I will deeply appreciate your help within any comment. Honestly, this is the problem that I'm working on it for a month. But, unfortunately I couldn't solve it and I really think that to the best of my knowledge I'm doing the simulation correctly.
Eagerly looking forward to hear back from you,
From: Axel Kohlmeyer <akohlmey@...24...>
Sent: Sunday, December 17, 2017 7:35:19 PM
To: Khourshaei Shar, Ali
Subject: Re: [lammps-users] Simulation of Si3N4
On Sun, Dec 17, 2017 at 3:25 PM, Khourshaei Shar, Ali <akhoursh@...6666...> wrote:
help you how?
you don't provide any tangible information to assess where any potential problems could be. there could be issues with the force field, issues with the geometry, issues with the workflow, issues with the choice of parameters, issues with the units, issues how you compute properties and so on.
thus one would need a well functioning crystal ball to provide meaningful help.
i've tried several times to request one from santa@...7292..., but apparently i seem to be stuck on the "naughty" list.
perhaps you can put in a good word for me.
Stress - Strain.PNG
Description: Stress - Strain.PNG
Stress - Strain ( Paper ).PNG
Description: Stress - Strain ( Paper ).PNG
Description: Input files.rar