Thermal boundary resistance predictions with non-equilibrium Green's function and molecular dynamics simulations
Abstract
The nonequilibrium Green's function (NEGF) method with Büttiker probe scattering self-energies is assessed by comparing its predictions for the thermal boundary resistance with molecular dynamics (MD) simulations. For simplicity, the interface of Si/heavy-Si is considered, where heavy-Si differs from Si only in the mass value. With Büttiker probe scattering parameters tuned against MD in homogeneous Si, the NEGF-predicted thermal boundary resistance quantitatively agrees with MD for wide mass ratios. Artificial resistances that the unaltered Landauer approach yields at virtual interfaces in homogeneous systems are absent in the present NEGF approach. Spectral information results from NEGF in its natural representation without further transformations. The spectral results show that the scattering between different phonon modes plays a crucial role in thermal transport across interfaces. Büttiker probes provide an efficient and reliable way to include anharmonicity in phonon related NEGF. NEGF including the Büttiker probes can reliably predict phonon transport across interfaces and at finite temperatures.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Dec 02, 2019
- Source ID
- 10.1063/1.5125037
Entities
People
- Gerhard Klimeck
- Jingjing Shi
- Kai Miao
- Prasad Sarangapani
- Tillmann Kubis
- Timothy S. Fisher
- Xiulin Ruan
- Yang Zhong
- Yuanchen Chu
Organizations
- Air Force Office of Scientific Research
- National Science Foundation
- Purdue University