Full-spectrum phonon relaxation times in crystalline Si from molecular dynamics simulations
نویسندگان
چکیده
dynamics simulations Hong Zhao and Jonathan B. Freund Department of Mechanical Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA Department of Mechanical Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA and Department of Aerospace Engineering, University of Illinois at UrbanaChampaign, Urbana, Illinois 61801, USA
منابع مشابه
Approaching the alloy limit of thermal conductivity in single-crystalline Si-based thermoelectric nanocomposites: A molecular dynamics investigation
Single-crystalline Si-based nanocomposites have become promising candidates for thermoelectric applications due to their prominent merits. Reducing the thermal conductivity κ without deteriorating the electrical properties is the key to improve their performance. Through non-equilibrium molecular dynamics simulations, we show that κ of single-crystalline Si-based nanocomposites can be reduced t...
متن کاملReduction of spectral phonon relaxation times from suspended to supported graphene
We have performed molecular dynamics simulations with phonon spectral analysis to predict the mode-wise phonon relaxation times (RT) of suspended and supported graphene at room temperature, and the findings are consistent with recent optical measurements. For acoustic phonons, RTs reduce from up to 50 ps to less than 5 ps when graphene is put on silicon dioxide substrate. Similarly, optical pho...
متن کاملAb initio Molecular Dynamics and Elastic Properties of TiC and TiN Nanoparticles
The results of first-principles simulations of relaxed ground-state structure and vibrational modes are presented for titanium carbide and titanium nitride clusters of nearly stoichiometric composition and compared to frozen phonon and molecular dynamics calculations for crystalline TiC and TiN. The calculations have been done with the SIESTA method, using norm-conserving pseudopotentials and t...
متن کاملQuantitative validation of the Boltzmann transport equation phonon thermal conductivity model under the single-mode relaxation time approximation
The phonon thermal conductivity of the Lennard-Jones argon face-centered cubic crystal is predicted between temperatures of 20 K and 80 K using the Boltzmann transport equation under the single-mode relaxation time approximation. The temperature and frequency dependencies of the phonon dispersion and phonon relaxation times are obtained from lattice-dynamics calculations based on the results of...
متن کاملCrystalline-Amorphous Interface: Molecular Dynamics Simulation of Thermal Conductivity
Effect of a crystalline-amorphous interface on heat conduction has been studied using atomistic simulations of a silicon system. System with amorphous silicon was created using the bond-switching Monte Carlo simulation method and heat conduction near room temperature was studied by molecular dynamics simulations of this system. INTRODUCTION As the sizes of electronic devices decrease an increas...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2008