Author Topic: interface thermal resistance(or conductance)  (Read 1042 times)

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Offline jeong9090

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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

Offline Julian Schneider

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Re: interface thermal resistance(or conductance)
« Reply #1 on: August 4, 2017, 09:31 »
If you are talking about an interface system that looks like copper-substrate / graphene layer / copper substrate (i.e. something like in https://journals.aps.org/prb/abstract/10.1103/PhysRevB.88.045444) or copper substrate / bulk-like graphene layers then yes we can simulate it.
Just one copper substrate and a single layer of graphene on top, bounded by vacuum, would probably be difficult, it depends how one would define thermal conductance in a meaningful way for that case.

To calculate the intrefacial thermal conductance via MD (as in the tutorial) one would probably have to use a classical potential (e.g. EAM for copper and Tersoff for graphene) and couple the interactions between copper and graphene via Lennard Jones-potentials (as in the paper mentioned above).

Phonon transmission via NEMD would also be possible, here one could even try using DFT.

We don't have a tutorial on that particular case interface but the main challenge here is primarily setting up the classical potentials, the rest should be more or less analogue to the tutorial and the paper mentioned above.

Offline jeong9090

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Re: interface thermal resistance(or conductance)
« Reply #2 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

Offline jeong9090

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Re: interface thermal resistance(or conductance)
« Reply #3 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

Offline jeong9090

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Re: interface thermal resistance(or conductance)
« Reply #4 on: August 4, 2017, 21:18 »
I found it.

Thanks,

JY