The PhononSED Fortran-90 code calculates phonon projected Spectral Energy Densities (SEDs) from molecular dynamics atomic velocity data and phonon eigenvectors calculated with GULP.
Compile with
make
Run as:
./PhononSED.x < PhononSED.inp
python fitter.py
To compile a parallel version with MPI use
make parallel
To run the parallel version, use
mpirun -stdin all -np *number_of_processors* ./PhononSED.x < RDXPhononSED.inp
fitter.py is an example Python code which calculates phonon lifetimes by fitting Lorentzians to the SED data. A newer version has been developed in Matlab.
If you use this code, please cite this work:
G. Kumar, F. G. VanGessel, D. C. Elton, and P. W. Chung. “Phonon Lifetimes and Thermal Conductivity of the Molecular Crystal α-RDX”, MRS Advances, 4, 2191 (2019)
(an arXiv preprint of the work is available here.)
You may also wish to read and cite:
F. G. VanGessel, G. Kumar, D. C. Elton, and P. W. Chung, “A Phonon Boltzmann Study of Microscale Thermal Transport in α-RDX Cook-Off”, Proceedings of the 16th International Detonation Symposium, Cambridge MD, USA, July 2018.
- J. M. Larkin, Ph.D. thesis, Carnegie Mellon University, 2013
- Larkin, et al., Phys. Rev. B 81, 081411(R) (2010)
- A. J. H. McGaughey and M. Kaviany, Phys. Rev. B 69, 094303 (2004).
- J. E. Turney, E. S. Landry, A. J. H. McGaughey, and C. H. Amon, Phys. Rev. B 79, 064301 (2009).