Actually, I need free software for calculating thermal properties of crystalline solids namely, lattice thermal conductivity, and minimum thermal conductivity.
Dear Ahmed Azzouz Rached
Your thread is a relevant one. ab initio calculation of thermal transport properties in different compounds, that is, semiconductors, normal metals, superconductors & other compounds.
Impurities effects calculations added to those nobel ab initio methods plays a fundamental role in their further development. Physical kinetics is a hard subject to study.
Please check:
Article Ab initio thermal transport in compound semiconductors
http://psi-k.net/psi-k-qe-school-thermal-transport/
& the references given by this review:
https://engineering.purdue.edu/NANOENERGY/publications/Lindsay_MTP_2018.pdf
Have a look at https://au.mathworks.com/help/pde/ug/pde.thermalmodel.thermalproperties.html
https://au.mathworks.com/help/pde/ug/pde.thermalmaterialassignment.findthermalproperties.html
Which of this codes is best for calculating lattice thermal conductivity of 2D materials. ? Or the total thermal conductivity (elec+lattice)
Dear Ahmed Azzouz Rached ,
In order to calculating lattice thermal conductivity you can use ShengBTE and phono3py. Both packages are free and solve the Boltzmann Transport Equation for phonons. to this end, they have several interfaces to other DFT packages . For example you can use phono3py with Quantum Espresso which is a free package.
for more information:
https://phonopy.github.io/phono3py/qe.html#qe-interface
and for ShengBTE
https://bitbucket.org/sousaw/shengbte/src/master/README.md
Bests.
Nima.
Dear Sylvester Makumi ,
For calculating of lattice thermal conductivity you can use phono3py which is more user friendly. and if you are interesting to calculate thermal conductivity you can use BoltzTraP.
https://phonopy.github.io/phono3py/
https://www.imc.tuwien.ac.at/forschungsbereich_theoretische_chemie/forschungsgruppen/prof_dr_gkh_madsen_theoretical_materials_chemistry/boltztrap/
Bests.
Nima