thank you sir for you help, but i want to calculate it for filled skutterudites. how to proceed sir?
u can use slack equation to calculate analytically. see some papers on slack equation u might get an idea
You may also use classical MD simulation to calculate thermal conductivity.
Hi, Amit Shankar, did you know how to calculate the lattice thermal conductivity? I also want to calculate it, could you give me some suggestions? Amit Shankar
Phono3py is a simulation package that calculates phonon-phonon interaction and many related properties using the supercell approach.
For example, the following physical properties are obtained:
The source code is found at https://github.com/atztogo/phono3py (BSD-3-Clause). The code is written in Python extended with C.
Heat transfer occurs at a lower rate in materials of low thermal conductivity than in materials of high thermal conductivity. For instance, metals typically have high thermal conductivity and are very efficient at conducting heat, while the opposite is true for insulating materials like Styrofoam. Correspondingly, materials of high thermal conductivity are widely used in heat sink applications, and materials of low thermal conductivity are used as thermal insulation. The reciprocal of thermal conductivity is called thermal resistivity.
The defining equation for thermal conductivity is {\displaystyle \mathbf {q} =-k\nabla T} where {\displaystyle \mathbf {q} } is the heat flux, {\displaystyle k} is the thermal conductivity, and {\displaystyle \nabla T} is the temperature gradient. This is known as Fourier's Law for heat conduction. Although commonly expressed as a scalar, the most general form of thermal conductivity is a second-rank tensor. However, the tensorial description only becomes necessary in materials which are anisotropic.
Dear Amit Shankar ,
For this purpose, many DFT related codes are designed like ShengBTE, phono3py, BoltzTrap,and GPUMD.
All of them use the same approach, make displacement, do DFT calculation, calculate forces and finally extract second and third order force constant (FC2,FC3) to calculate lattice thermal conductivity.
In this way you need many displacement based on your lattice symmetry, for example, in my case, phono3py created 2700 displacement and shengBTE created more than 1100 . Recently a new approach developed to extract force constant in a effective way. Hiphive is new tool that for efficiently extracting high-order force constants as implemented in python . You can use Hiphive to extract FC2 and FC3 and then calculate lattice thermal counductivity usuing ShengBTE or phono3py . I hope this can help you.
https://hiphive.materialsmodeling.org/
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