Bulletin of the American Physical Society
APS March Meeting 2010
Volume 55, Number 2
Monday–Friday, March 15–19, 2010; Portland, Oregon
Session H14: Focus Session: Transport Properties of Nanostructures III: Theory and Computation I
8:00 AM–11:00 AM,
Tuesday, March 16, 2010
Sponsoring Unit: DMP
Chair: Jeffrey Neaton, Lawrence Berkeley National Laboratory
Abstract ID: BAPS.2010.MAR.H14.3
Abstract: H14.00003 : Coupled Ionic and Electronic Heat Transport at the Nanoscale*
8:48 AM–9:00 AM
Preview Abstract Abstract
(Sandia National Laboratories)
(Lockheed Martin Advanced Technology Laboaratory)
(University of Kentucky)
In modeling thermal transport in nanoscale systems, classical molecular dynamics (MD) explicitly represents phonon modes and scattering mechanisms, but electrons and their role in energy transport are missing. Furthermore, the assumption of local equilibrium between ions and electrons often fails at the nanoscale. We have coupled MD (implemented in the LAMMPS MD package) with a partial differential equation based representation of the electrons (implemented using finite elements). The coupling between the subsystems occurs via a local version of the two-temperature model. Key parameters of the model are calculated using the Time Dependent Density Functional Theory with either explicit or implicit energy flow. We will discuss application of this work in the context of the US DOE Center for Integrated Nanotechnologies (CINT).
*This work was performed in part at the US Department of Energy, Center for Integrated Nanotechnologies, at Los Alamos National Laboratory (Contract DE-AC52-06NA25396) and Sandia National Laboratories (Contract DE-AC04-94AL85000).
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2010.MAR.H14.3
The American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics.
1 Physics Ellipse, College Park, MD 20740-3844
Editorial Office 1 Research Road, Ridge, NY 11961-2701 (631) 591-4000
Office of Public Affairs 529 14th St NW, Suite 1050, Washington, D.C. 20045-2001 (202) 662-8700