Spectral phonon relaxation time calculation tool by using normal mode analysis based on molecular dynamics
19 Jan 2016 | Tools | Contributor(s): Tianli Feng, Xiulin Ruan
Calculate the spectral phonon relaxation time in solids based on molecular dynamics.
Lorentzian fitting tool for phonon spectral energy density
20 Oct 2015 | Tools | Contributor(s): Tianli Feng, Xiulin Ruan
Fit the phonon spectral energy density as Lorentzian function to obtain the phonon frequency and relaxation time.
Symposium on Nanomaterials for Energy: Thermal Transport in Nanostructures: A Multiscale Multiphysics Approach
11 May 2015 | Online Presentations | Contributor(s): Xiulin Ruan
Thermal transport is a key issue limiting many important energy transfer and conversion applications such as heat dissipation in electronic devices and thermoelectric energy conversion. In this talk I will show how phonon thermal transport can be controlled using boundary, interface, and confinement effects in nanostructures, in order to significantly improve energy transport and conversion performance. Our work is enabled by multiscale multiphysics simulation techniques linking first principles calculations and molecular dynamics simulations. We have predicted thermal transport properties of a variety of graphene structures which are of significance for the next generation electronics, including suspended and supported graphene, graphene nanoribbons, and graphene-metal interfaces. For thermal transport in thermoelectric materials, we use ab initio calculations to develop empirical interatomic potentials for heavy metal compounds including Bi2Te3 and PbTe, and then perform classical molecular dynamics simulations to predict thermal conductivities of bulk, nanowires, and few-quintuple thin films. In particular, a spectral energy density approach has been used to determine mode-resolved phonon meanfree-path which provides very useful insights into thermal transport in nanostructures.
Two-temperature Non-equilibrium Molecular Dynamics Simulator
26 Jul 2012 | Tools | Contributor(s): Yan Wang, Xin Jin, Xiulin Ruan
Simulate electron-phonon coupled thermal transport across metal-nonmetal interface
nanoMATERIALS nanoscale heat transport
03 Nov 2010 | Tools | 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