A python3 code for calculations of the minimum limit to thermal conductivity
Project description
kappamin
A python3 code for calculations of the minimum limit to thermal conductivity
Features
- Models of the minimum limit to thermal conductivity under Cahill assumption[^1]
- Debye model[^2]
- BvK (Born–von Karman) model[^3]
- Pei model[^4]
- Temperature-dependence
- Finite temperature
- Ideal infinite temperature
- Relative
- Heat Capacity
- Minimum mean-free-path
- Minimum average phonon lifetime
- Running mode
- Command line mode based on a simple configuration file (for the routine analysis)
- Based on prepared scripts (for general researchers without programming skills)
- Use as a python module (for expert usage)
Getting Started
The first step is to install kappamin
. If you have internet access,
the most straightforward way to do this is via pip
:
pip install kappamin
Please be patient as the installation completes. For those without internet access, instructions for source code installation can be found under the Offline Installation section.
In order to invoke kappamin
module, you need to prepare a configuration file
(see Example_Debye.txt
and Example_BvK.txt
in the source package).
python -m kappamin [KAPPAMIN.txt]
Here KAPPAMIN.txt
indicates the filename of configuration file.
It is worth mentioning that the filename is optional.
If the filename is not given, the program will read the file named as KAPPAMIN.txt
if it existed.
Alternately, a more convenient way to implement calculation is by an executable script (see ExceuteScript.py), then run it by python3. On Linux or Windows Terminal:
python ExceuteScript.py
On Windows, if it has been configured that the default program to open .py file is python3, you just need to move ExceuteScript.py to the directory at where the configuration file is located and double-click it to run.
Moreover, advanced users may prefer to skip the command-line interface
and access the full feature set of kappamin
more directly.
Those wanting to use the interpolation capabilities of kappamin
in their own code,
or using it as part of an automated workflow,
ones can see Example_AsModule.py.
Feedback and report bugs
See GitHub Issue page.
Offline Installation
To install kappamin
in an offline environment,
please ensure that numpy
and scipy
are already successfully installed on your system.
Then, download the source code package of kappamin
from GitHub
(https://github.com/JianboHIT/kappamin).
This package is typically named kappamin-master.zip
.
Unzip the package and enter the directory by executing:
unzip kappamin-master.zip; cd kappamin-master
Then, install the package by running:
python3 setup.py install
Please wait for the installation process to complete.
During this proces, you may encounter some warnings about this method of installation being deprecated.
Such warnings arise because this approach deviates from Python's official advice
and may not represent the most streamlined method currently known.
However, as long as numpy
and scipy
have been correctly installed beforehand,
these warnings can generally be disregarded. To date,
I have not identified an alternative strategy that matches this method's simplicity.
I sincerely welcome your recommendations for making the installation process smoother or more efficient.
I'm open to and thankful for any insights or suggestions you might have,
aiming to enhance the installation experience for all users.
Change log
(More details see CHANGELOG)
- 2024.03.05 v0.2.1 Support pip installation
- 2023.08.27 v0.2.0 Add Example_AsModule.py file
- 2022.10.16 v0.1.1 Fix crucial bug in Pei model
- 2022.10.16 v0.1.0 Develop Debye, BvK, and Pei models
- 2022.10.06 v0.0.1 Initial package version
Reference
[^1]: D.G. Cahill, R.O. Pohl, Heat flow and lattice vibrations in glasses, Solid State Communications, 70 (10) (1989) 927-930. https://doi.org/10.1016/0038-1098(89)90630-3
[^2]: P. Debye, Zur theorie der spezifischen wärmen, Annalen Der Physik, 344 (14) (1912) 789-839. https://doi.org/10.1002/andp.19123441404
[^3]: M. Born, T. Von Karman, Vibrations in space gratings (molecular frequencies), Z Phys, 13 (1912) 297-309.
[^4]: Z. Chen, X. Zhang, S. Lin, L. Chen, Y. Pei, Rationalizing phonon dispersion for lattice thermal conductivity of solids, National Science Review, 5 (6) (2018) 888-894. https://doi.org/10.1093/nsr/nwy097
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