Based on first-principles density-functional calculations, we have developed and tested a force-field for silicon, which can be used for molecular dynamics simulations and the calculation of its thermal properties. This force field uses the exact Taylor expansion of the total energy about the equilibrium positions up to 4th order. In this sense, it becomes systematically exact for small enough displacements, and can reproduce the thermodynamic properties of Si with high fidelity. Having the harmonic force constants, one can easily calculate the phonon spectrum of this system. The cubic force constants, on the other hand, will allow us to compute phonon lifetimes and scattering rates. Results on equilibrium Green-Kubo molecular dynamics simulations of thermal conductivity as well as an alternative calculation of the latter based on the relaxation-time approximation will be reported. The accuracy and ease of computation of the lattice thermal conductivity using these methods will be compared. This approach paves the way for the construction of accurate bulk interatomic potentials database, from which lattice dynamics and thermal properties can be calculated and used in larger scale simulation methods such as Monte Carlo.
Skip Nav Destination
ASME/JSME 2011 8th Thermal Engineering Joint Conference
March 13–17, 2011
Honolulu, Hawaii, USA
Conference Sponsors:
- Heat Transfer Division
ISBN:
978-0-7918-3892-1
PROCEEDINGS PAPER
First-Principles-Based Interatomic Potential for SI and Its Thermal Conductivity
Keivan Esfarjani,
Keivan Esfarjani
Massachusetts Institute of Technology, Cambridge, MA
Search for other works by this author on:
Gang Chen,
Gang Chen
Massachusetts Institute of Technology, Cambridge, MA
Search for other works by this author on:
Asegun Henry
Asegun Henry
Oak Ridge National Lab, Oak Ridge, TN
Search for other works by this author on:
Keivan Esfarjani
Massachusetts Institute of Technology, Cambridge, MA
Gang Chen
Massachusetts Institute of Technology, Cambridge, MA
Asegun Henry
Oak Ridge National Lab, Oak Ridge, TN
Paper No:
AJTEC2011-44339, T30083; 6 pages
Published Online:
March 1, 2011
Citation
Esfarjani, K, Chen, G, & Henry, A. "First-Principles-Based Interatomic Potential for SI and Its Thermal Conductivity." Proceedings of the ASME/JSME 2011 8th Thermal Engineering Joint Conference. ASME/JSME 2011 8th Thermal Engineering Joint Conference. Honolulu, Hawaii, USA. March 13–17, 2011. T30083. ASME. https://doi.org/10.1115/AJTEC2011-44339
Download citation file:
12
Views
Related Proceedings Papers
Related Articles
Hierarchical
Modeling of Heat Transfer in Silicon-Based Electronic
Devices
J. Heat Transfer (October,2010)
Phonon Transport Modeling Using Boltzmann Transport Equation With Anisotropic Relaxation Times
J. Heat Transfer (August,2012)
Monte
Carlo Study of Phonon Heat Conduction in Silicon Thin Films Including Contributions of Optical
Phonons
J. Heat Transfer (May,2010)
Related Chapters
Model and Simulation of Low Elevation Ground-to-Air Fading Channel
International Conference on Instrumentation, Measurement, Circuits and Systems (ICIMCS 2011)
Short-Pulse Collimated Radiation in a Participating Medium Bounded by Diffusely Reflecting Boundaries
International Conference on Mechanical and Electrical Technology, 3rd, (ICMET-China 2011), Volumes 1–3
Scattering of Out-Plane Line Source Load by a Shallow-Embedded Circular Lining Structure and the Ground Motion
Geological Engineering: Proceedings of the 1 st International Conference (ICGE 2007)