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Questions tagged [lattice-thermal-conductivity]

Questions about or related to lattice thermal conductivity.

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Why does the streitz and eam/alloy potential setting fail?

I used the following input file with streitz and eam/alloy potential settings for the simulation with LAMMPS. ...
Kieran's user avatar
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Structure breaks down in the MD simulation with LAMMPS

I used the following input file to simulate the thermal conductance of the Al2O3/Bilayer Graphene/Al2O3 structure along the z axis. ...
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MPI_Abort error in LAMMPS simulation

I used LAMMPS to simulate the thermal conductance for Al2O3/bilayer graphene/Al2O3 system along the z axis. This is my input file. ...
Kieran's user avatar
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Weird time-averaged temperature v.s. distance figure result

I am computing the thermal conductance for the structure 'Al2O3-bilayer graphene-Al2O3' along the z axis, with the following input file. ...
Kieran's user avatar
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2 votes
1 answer
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Problem with 'Thermo and fix ave not computed at compatible times' in LAMMPS

I followed the tutorial (https://github.com/lammps/lammps/blob/develop/examples/KAPPA/in.heat) to compute the thermal conductance of bilayer graphene sandwiched by Al2O3 on both sides along the z axis....
Kieran's user avatar
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Lost atoms in a lammps simulation

I am simulating the thermal conductance along the z axis for bilayer graphene sandwiched by Al2O3 system. This is my input setting. ...
Kieran's user avatar
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How to use interatomic potential in LAMMPS

This is my input file for the lammps simulation. ...
Kieran's user avatar
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Potential for LAMMPS Simulation

The system I want to simulate is a benzene ring molecule sandwiched by Al2O3 nano-rod on both sides along the z axis. There is no chemical bonding between benzene ring and the Al2O3 compound. I want ...
Kieran's user avatar
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2 votes
1 answer
53 views

Index of the Fix Command in LAMMPS

I am puzzled by the indices of the fix command in LAMMPS code. Taking the following command as an example. ...
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How to set up the NEMD (Non-Equilibrium Molecular Dynamics) calculation in LAMMPS

Suppose a benzene ring is connected with copper nanorod on both side along the z axis and they compose the scattering region. On both sides of the scattering region along the z axis, the left and ...
Kieran's user avatar
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1 vote
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Thermal Conductance along the lateral and longitudinal direction

Suppose the left and right leads are both copper rod and the central scattering region is one monolayer graphene sheet. There is no chemical bonding formed between Cu and C atoms. The copper and ...
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Dynamical Matrix for the Thermal Transmission Coefficient Calculation

The dynamical matrix for the thermal transmission coefficient calculation is written as follows: $$D_{I\alpha,J\beta}(\overrightarrow{q})=\frac{1}{\sqrt{M_{I}M_{J}}}\sum_{b}K_{I\alpha,J\beta}(a,b)e^{i\...
Kieran's user avatar
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The Dynamic Constant Matrix for the Green Function in the Thermal Conductance Calculation

When computing the thermal transmission coefficient, the green function needs to be computed first; for example, $G^{R}_{scattering\:region}=\left[\left(\omega+i0^{+}\right)^{2}I-D\right]^{-1}$, where ...
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Difference of the Transmission Coefficient between Thermal and Charge Conductance by Nonequilibirum Green Function Method

The equation 57 in the reference [Jian-Sheng Wang, Jian Wang and J. T. Lu, Quantum thermal transport in nanostructures, Eur. Phys. J. B 62, 381 (2008)] explains the the transmission coefficient for ...
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Thermal conductivity of cylindrical Si nanowire is lower than expected

I am trying to recreate the results from this paper. Specifically, the nanowire I am testing is cylindrical with a cross-sectional area of 24 nm2 and a length of 10 nm. I am expecting a thermal ...
wienerwastaken's user avatar
6 votes
1 answer
539 views

How to do simulation when two atoms exist in the same coordinate position in the lattice?

I found that there is a type of substance in which two atoms exist in the same coordinate position in the lattice, for example, FeF3(H2O)3, here is its crystal ...
Jack's user avatar
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5 votes
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55 views

How to derive specific heat of a crystalline material from phonon density of states? [closed]

I have done a simulation of a crystalline material using DFT and have extracted its normal modes and its phonon density of states. Does anyone have an algorithm/code or a detailed resource that can ...
Elie H's user avatar
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6 votes
1 answer
291 views

Lattice Thermal conductivity calculation error

I have been trying to calculate Lattice Thermal Conductivity on my system using QuantumEspresso. I used phonopy and phono3py. I was successful to run these codes on Si system for practice. Now when I ...
epsilon02fft's user avatar
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