Messages

1

General Questions and Answers / LAMMPS plugins

« on: November 13, 2017, 10:50 »

Hello,

I am trying to export structures from builder with LAMMPS format but I can't see the option for LAMMPS among the existing formats in VNL. I followed the previous questions about this in the forum. It was recommended to  check the Addon Manager and see if LAMMPS plugins is installed and I can see it among the options in Addon manager. 
The version of my VNL is 2014.3. Can you please help me with this problem?

2

General Questions and Answers / Re: Building interfaces in VNL

« on: March 30, 2017, 10:05 »

Thank you for your reply!

3

General Questions and Answers / Re: Building interfaces in VNL

« on: March 29, 2017, 14:29 »

Thank you, Petr!

I guess noone can say whether your parameters are good enough or not. You should actually study it by choosing other generated interface structures to find out how sensitive physical properties of your system to interface strain.

I read in the literature that about 2 or 3% strain is ok. Mean value strain reported in VNL refers to that term, is this correct?

I know that this is a compromise between cell size and strain. However, I don't know when I make different interfaces and I want to compare their mechanical stability or report the strain in them whether I should take E11, E12 , E22 or mean value starin? (Considering strain on the Li metal slab)

 Some of these values are negative, what does that mean?

4

General Questions and Answers / Re: Building interfaces in VNL

« on: March 28, 2017, 12:31 »

Thank you for your explanations !

- Are the parameters that I added to my first post  good enough?

- How do I connect the way VNL build interfaces with the procedure explained in this paper: J. Mater. Chem., 2012, 22, 22063 , at page 22064 (The Interface model construction)

- In section 2.1.2, commensurability of two phases is explained. Is this the same way that VNL calculate the mismatch?(I mean in eq. 2)

- In fig. 1,  the steps leading to an interface model are shown.  Does VNL do all of these steps?  if yes,  how step 3  is done with VNL? 

5

General Questions and Answers / Building interfaces in VNL

« on: March 26, 2017, 16:07 »

Hello,

I am trying to build an interface of Li/Li3N with VNL. I followed the tutorial but I am not sure about the results of the interfaces. I couldn't find the best orientation of Li and Li3N in this interface in the literature. I think the interfaces I made looks weird.
Could you please comment on that? Another question is when I use for example Li(100) and Li3N(100) in the interface builder  the initial strain is around 6% which is high then  I change the set matching parameters and chose another point from the plot with lower strain. In this case the final structure of the slabs look different from what I used in the beginning and I think they are connecting with different directions. Is this process correct and which straining method is good to be used? I attached the figure of the input  generated with VNL.
These are the parameters when I use the strain on the Li metal (strain first surface)

E11 = 2.03 %  E22 = - 0.03% E12 = 0.00%   Mean Absolute Strain = 0.69%

I use this input for calculation in vasp. I am wondering when this interface is  fully relaxed, how can I measure the strain in the final structure?

Thank you in advance.