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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. ...
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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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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. ...
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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 ...
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Why was LAMMPS simulation aborted with bus error message

I used LAMMPS to do the thermal conductance calculation. This is my input file content. ...
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How to use interatomic potential in LAMMPS

This is my input file for the lammps simulation. ...
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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\...
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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 ...
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Structure moves in the MD simulation with LAMMPS

I am doing the classic molecular dynamic simulation with LAMMPS. The whole structure is the bilayer graphene sandwiched by Al2O3 on both side. I want to study how the thermal conductance changes with ...
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Why does the heat conductance increase with the interlayer spacing

I am studying the heat conductance of the Al2O3/Bilayer Graphene/Al2O3 hetero-system. What I found is that when I increase the interlayer spacing between bilayer graphene and that between graphene and ...
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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. ...
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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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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. ...
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