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23 May 2017 | | Contributor(s):: Luca Bergamasco, Matteo Fasano, Eliodoro Chiavazzo, Pietro Asinari, Annalisa Cardellini, Matteo Morciano
Compute thermal conductivity of single-walled carbon nano-tubes via NEMD method
Spectral Phonon Relaxation Time Calculation Tool Based on Molecular Dynamics
27 Jul 2017 | | Contributor(s):: Divya Chalise, Tianli Feng, Xiulin Ruan
Thermal conductivity is an important material property which affects the performance of a wide range of devices from thermoelectrics to nanoelectronics. Information about phonon vibration modes and phonon relaxation time gives significant insight into understanding and engineering...
Fundamentals of Phonon Transport Modeling L2: MD Simulation, Green Kubo, Direct Method
03 Jan 2017 | | Contributor(s):: Xiulin Ruan, Alan McGaughey
Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.
Fundamentals of Phonon Transport Modeling L3: Harmonic Lattice Dynamics, Spectral Methods
Fundamentals of Phonon Transport Modeling L4: Anharmonic Lattice dynamics, First Principles
03 Jan 2017 | | Contributor(s):: Alan McGaughey, Xiulin Ruan
Fundamentals of Phonon Transport Modeling L5: Phonon-Boundary and Phonon-Defect Scattering
Fundamentals of Phonon Transport Modeling L6: Phonon-Electron Coupling and Non-equilibrium
Spectral phonon relaxation time calculation tool by using normal mode analysis based on molecular dynamics
24 Oct 2015 | | Contributor(s):: Tianli Feng, Divya Chalise, Xiulin Ruan
Calculate the spectral phonon relaxation time in solids based on molecular dynamics.
Lorentzian fitting tool for phonon spectral energy density and general use
20 Oct 2015 | | Contributor(s):: Tianli Feng, Xiulin Ruan
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).
Reproducing results of "Thermal transport in SiGe superlattice thin films and nanowires"
27 Mar 2015 | | Contributor(s):: Alejandro Strachan, Jonathan Mark Dunn
In this document we show how to reproduce results in the paper "Thermal transport in SiGe superlattice thin films and nanowires", Keng-hua Lin, and Alejandro Strachan Physical Review B 87, 115302 (2011) using the nanoMATERIALS nanoscale heat transport tool in nanoHUB....
Isotropic random fracture model for metal hydride powder
03 Oct 2011 | | Contributor(s):: Kyle Christopher Smith, Timothy S Fisher
Metal hydrides can be used to store hydrogen on-board fuel cell vehicles, but the process of fracture which such materials undergo when exposed to hydrogen makes them poor conductors of the heat generated during hydriding. This fracture process creates particles having irregular faceted shapes...
2d Ideal Gas Molecular Dynamics
01 Sep 2011 | | Contributor(s):: Terence Musho, Greg Walker
Simulation of a 2d molecular gas with specified temperature boundary conditions
Experiments and Models Regarding Strain Dependent Thermal Conductivity and Strength at the Nanoscale and Microscale
02 Jul 2011 | | Contributor(s):: Vikas Tomar
Silicon micro- and nano-structures are essential in today’s integrated circuits and sensors. The functioning and performance of such devices are highly affected by thermal properties. Due to the size effect, the thermal properties of bulk silicon cannot represent those of silicon...
nanoMATERIALS nanoscale heat transport
out of 5 stars
03 Nov 2010 | | Contributor(s):: Keng-Hua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu
Non-equilibrium MD simulations of heat transport in nano-materials