Lorentzian fitting tool for phonon spectral energy density and general use

By Tianli Feng1; Xiulin Ruan1

1. Purdue University

Fit a general data set (or specially the phonon spectral energy density) as a Lorentzian function to obtain the peak position (or phonon frequency) and full width at half maximum (or relaxation time).

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Version 1.2.1 - published on 29 Aug 2017

doi:10.4231/D3057CV3Q cite this

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    SCREENSHOT #1 example result for Smooth Window = 7 example result for Smooth Window = 3 example result for Smooth Window = 2

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Abstract

This tool was designed for fitting phonon spectral energy, but can be also used for fitting a general data set to get the full width at half maximum (FWHM).

The phonon spectral energy density function can be obtained from the Nanohub tool "Spectral phonon relaxation time calculation tool by using normal mode analysis based on molecular dynamics" (https://nanohub.org/tools/phononlifetime).

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The work was partially supported by the National Science Foundation (Award No. 1150948) and the Defense Advanced Research Projects Agency (Award No. HR0011-15-2-0037).

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Credits

We thank Bo Qiu and Prabhakar Marepalli for sharing the codes.

If you use this tool and publish your results, please support our work by citing our work.

References

B Qiu, H Bao, G Zhang, Y Wu, X Ruan, Molecular dynamics simulations of lattice thermal conductivity and spectral phonon mean free path of PbTe: Bulk and nanostructures, Computational Materials Science 53 (1), 278-285, 2012.

T Feng, X Ruan, Prediction of spectral phonon mean free path and thermal conductivity with applications to thermoelectrics and thermal management: a review, Journal of Nanomaterials 2014, 206370 (2014).

T Feng, B Qiu, X Ruan, Anharmonicity and necessity of phonon eigenvectors in the phonon normal mode analysis, Journal of Applied Physics 117 (19), 195102, 2015.

 

Cite this work

Researchers should cite this work as follows:

  • Tianli Feng, Xiulin Ruan (2017), "Lorentzian fitting tool for phonon spectral energy density and general use," https://nanohub.org/resources/lorentzfit. (DOI: 10.4231/D3057CV3Q).

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