1. Spectral phonon relaxation time calculation tool by using normal mode analysis based on molecular dynamics

Tianli Feng, Divya Chalise, Xiulin Ruan (2017)

DOI: 10.4231/D33X83N62

This tool allows users to calculate the spectral phonon relaxation time of most, theoretically all, pristine crystalline solids with available interatomic potentials. It is designed towards a broad application, users can upload any self-defined structures/materials and use this tool to calculate the spectral phonon relaxation time. This tool is not limited to real materials, i.e., users can use this tool to simulate any artificial materials for special purposes. This tool is not only capable for 3D bulk materials, but also for most 1D and 2D materials and nanostructures such as nanowire, nanotube, nanoribbon, 2D sheet, 2D plate, etc. Its key input is the interatomic potential. For the nanostructures such as graphene/BN/MoS2/silicene/black phosphorus nanoribbon, carbon nanotube, Si nanowire, etc., and the complex structures such as Bi2Te3, Bi2Se3, SnSe, skutterudites, etc., the computation may be time-consuming due to the large number of phonon branches. We expect this tool to pave the way towards an efficient investigation of phonon and thermal transport with applications in thermal management and thermoelectric energy conversion.

Cite this tool:

• Tianli Feng, Bo Qiu, and Xiulin Ruan*, Anharmonicity and necessity of phonon eigenvectors in the phonon normal mode analysis, J. Appl. Phys. 117, 195102 (2015).
• Tianli Feng; Xiulin Ruan (2016), "Spectral phonon relaxation time calculation tool by using normal mode analysis based on molecular dynamics," https://nanohub.org/resources/phononlifetime. (DOI: 10.4231/D3DV1CP7R).

2. Lorentzian fitting tool for phonon spectral energy density and general use

Tianli Feng; Xiulin Ruan (2015)

DOI: 10.4231/D31R6N21J

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).

Cite this tool:

• Tianli Feng, Bo Qiu, and Xiulin Ruan*, Anharmonicity and necessity of phonon eigenvectors in the phonon normal mode analysis, J. Appl. Phys. 117, 195102 (2015).
• Tianli Feng; Xiulin Ruan (2015), "Lorentzian fitting tool for phonon spectral energy density and general use," https://nanohub.org/resources/lorentzfit. (DOI: 10.4231/D31R6N21J).

3. Spectral analysis of non-equilibrium molecular dynamics

Tianli Feng; Yang Zhong, Divya Chalise, Xiulin Ruan (2017)

DOI: 10.4231/D3VH5CM12

Content to be added.

Cite this work:

• Tianli Feng, Wenjun Yao, Zuyuan Wang, Jingjing Shi, Chuang Li, Bingyang Cao, and Xiulin Ruan, "Spectral analysis of nonequilibrium molecular dynamics: Spectral phonon temperature and local nonequilibrium in thin films and across interfaces", Phys. Rev. B 95, 195202 (2017).
• Tianli Feng; Yang Zhong, Divya Chalise, Xiulin Ruan (2017), "Spectral analysis of non-equilibrium molecular dynamics," https://nanohub.org/tools/spectralnemd (DOI: 10.4231/D3VH5CM12)