Messages

16

General Questions and Answers / Re: input scripts for lammps

« on: August 21, 2017, 19:04 »

Anders Blom, thanks

17

General Questions and Answers / input scripts for lammps

« on: August 21, 2017, 17:31 »

Hi,

I have a question for making an input script for lammps.

Once I build a material structure by using Builder, can I exporting it to use lammps input file?

I'd appreciate it if you let me know that.

Thanks,

JY

18

General Questions and Answers / Re: graphene phonon dispersion

« on: August 10, 2017, 16:37 »

Hi, Daniels

Thank you for your reply.

It is VNL limitation.

Thanks

JY

19

General Questions and Answers / Re: graphene phonon dispersion

« on: August 9, 2017, 16:40 »

Hi,

When I add graphene from database and I repeat A and B to make a large size, is it the same result like Brillouin Zone folding?

What I want to do is the phonon dispersion graphene on a substrate as function of different interface bonding.

If I make an interface between graphene and a substrate, I can't repeat its structure to obtain phonon dispersion.

Am I right?

Can I confirm right phonon dispersion with only unit cell instead of large size of graphene?

How can I have phonon dispersion without BZ folding with many atoms?


Thanks,

JY

20

General Questions and Answers / graphene phonon dispersion

« on: August 8, 2017, 21:38 »

Hi,

I have used VNL for academic user.

I'm currently trying to calculate graphene phonon dispersion.

I used two different geometries. One is only one graphene unit cell which is added from database and another is added from plug in nanosheet(10,2).

After running Job manager, there are different phonon dispersions.

I wonder why there is different phonon dipsersion.

I'd appreciate it if you let me know that.

Thanks,

JY

21

General Questions and Answers / Re: interface thermal resistance(or conductance)

« on: August 4, 2017, 21:18 »

I found it.

Thanks,

JY

22

General Questions and Answers / Re: interface thermal resistance(or conductance)

« on: August 4, 2017, 18:29 »

Hi, Julian

I have more questions to run MD with VNL.

From based on a journal which you mentioned, there are there different classical potentials.

When I follow MD tutorial with graphene and Cu, I don't know where I can set such classical potentials for each material and interface.

Can you tell me where I can choose them?

Thanks,

JY

23

General Questions and Answers / Re: interface thermal resistance(or conductance)

« on: August 4, 2017, 16:34 »

Thanks Julian for your reply.

I have a question.

I only use VNL 2017 for academic users.

Can I calculate them with VNL?

Thanks,

JY

24

Scripts, Tutorials and Applications / Re: atkpython has stopped working

« on: August 4, 2017, 16:30 »

I see what you say.

I have only VNL 2017 for academic users.

Thanks,

25

General Questions and Answers / interface thermal resistance(or conductance)

« on: August 4, 2017, 06:05 »

Hi, All

I'm currently working on heat transfer.

I want to calculate interface thermal resistance between single graphene and Cu substrate or other metals based on MD simulation.

I found one tutorial for Si but it used grainboundary for interface.

My questions are

1. Can I calculate interface thermal resistance(or conducatnce) between single graphene and Cu?
2. Can I calculate phonon transmission between single graphene and Cu?
3. Can you tell me any tutorials or example to do that if I can do these?

Thanks,

JY

26

Scripts, Tutorials and Applications / atkpython has stopped working

« on: August 4, 2017, 00:06 »

Hi, All

I'm a new user.

I installed VNL academic version 2017 on my laptop which has i7 processor, 32GB ram and 1Tb SSD.

My OS is windows 10 64bit.

When I executed AKT-DFT to calculate graphene phonon, there was pop-up window like "atkpython has stopped working".

When I searched such problem in this forum, I can't find any solution.

I'd appreciate it if you give me any comments.

Thanks,

JY