Abstract
We have developed a phonon dynamics simulator - Phononica, which can be paired with the well-known classical molecular dynamics (MD) simulator - LAMMPS. It transforms the atomistic trajectories, on the fly, to real asymmetric normal mode amplitudes that can be used for analyzing phonon interactions and phonon modes. Unlike the existing phonon codes, Phononica can analyze the directional phonon modes for non-equilibrium thermal transport. We anticipate the use of Phononica in analyzing directional thermal transport such as with nuclear or laser irradiation, and across low-dimensional molecular junctions and interfaces. As a test case, we present the phonon dispersion curves for β-SiC computed using Phononica and LAMMPS. Phononica is expected to be available online by May 2021.
| Original language | English |
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| Title of host publication | Proceedings of the International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2021 |
| Publisher | American Nuclear Society |
| Pages | 901-904 |
| Number of pages | 4 |
| ISBN (Electronic) | 9781713886310 |
| DOIs | |
| State | Published - 2021 |
| Externally published | Yes |
| Event | 2021 International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2021 - Virtual, Online Duration: Oct 3 2021 → Oct 7 2021 |
Publication series
| Name | Proceedings of the International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2021 |
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Conference
| Conference | 2021 International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering, M and C 2021 |
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| City | Virtual, Online |
| Period | 10/3/21 → 10/7/21 |
Funding
The authors gratefully acknowledge funding from the Nuclear Energy University Program (NEUP) of the U.S. Department of Energy.
Keywords
- Molecular Dynamics
- Phonon Transport
- Silicon Carbide
- Thermal Conductivity