Which code can I use to calculate the lattice thermal conductivity of thermoelectric compounds?
Regards.
You can try these
https://boltztrap2y.readthedocs.io/en/latest/README.html
https://hackingmaterials.lbl.gov/amset/
@Indrail Mal. Thanks you. Since I'm using Quantum ESPRESSO I can't use amset. Does boltztrap2y calculate lattice thermal conductivity?
Alamode – High-order force constants and self-consistent phonons: [code]; [paper]
AlmaBTE – Boltzmann transport for device level simulations: [code]; [paper]
DynaPhoPy – Anharmonic phonons from molecular dynamics simulations: [code]; [paper]
D3q – 3-phonon processes and stochastic self-consistent phonons using random displacements: [code]; [paper]
Phono3py – 3-phonon processesand thermal conductivity from finite-displacements: [code]; [paper]
SCALID – self-consistent phonon approach, but no longer developed and fails for optic modes: [code];[paper]
ShengBTE – 3-phonon processes and thermal conductivity from finite-displacements: [code]; [paper]
TDEP – effective Hamiltonian approach for anharmonic systems from molecular dynamics simulations: [code]; [paper]
OpenBTE – an open source, parallel solver based on the phonon mean-free-path dependent Boltzmann transport equation and heat diffusion equation, and it is interfaced to the most popular first-principles thermal conductivity solvers: [code]; [paper]
hiPhive – hiPhive is a tool for efficiently extracting high-order force constants from atomistic simulations, most commonly density functional theory calculations. It has been implemented in the form of a Python library, which allows it to be readily integrated with many first-principles codes and analysis tools accessible in Python: [code]; [paper]
phonTS – PhonTS is a lattice dynamics code that calculates thermal conductivity via the solution of the Boltzmann Transport Equation (BTE) for phonons. [code]; [paper]
AICON gives you this, and allows you to calculate thermoelectric properties too
Dear Job Wafula,
You may use CASTEP code, which is a part of Materials studio software, and I (our team) calculate the lattice thermal conductivity of different materials from elastic study. Hope it will be helpful. Thanks.
You may use Wannier90 code, this can be add with Quantum Espresso, VASP and other software also. You can calculate thermoelectric properties also.
- Badges
- Science topic
- Similar topics
- Engineering
- Electrical Engineering
- Electrodes