Quantum mechanical analyses of nanoscale phonon transport
| Project/Area Number |
19F19353
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| Research Category |
Grant-in-Aid for JSPS Fellows
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| Allocation Type | Single-year Grants |
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| Section | 外国 |
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| Review Section |
Basic Section 28020:Nanostructural physics-related
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| Research Institution | The University of Tokyo |
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| Host Researcher |
野村 政宏 東京大学, 先端科学技術研究センター, 准教授 (10466857)
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| Foreign Research Fellow |
GUO YANGYU 東京大学, 先端科学技術研究センター, 外国人特別研究員
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| Project Period (FY) |
2019-11-08 – 2022-03-31
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| Project Status |
Granted (Fiscal Year 2021)
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| Budget Amount *help |
¥1,600,000 (Direct Cost: ¥1,600,000)
Fiscal Year 2021: ¥400,000 (Direct Cost: ¥400,000)
Fiscal Year 2020: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 2019: ¥400,000 (Direct Cost: ¥400,000)
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| Keywords | phonon NEGF formalism / recursive algorithm / phonon vortex / Anharmonic phonon NEGF / Fourier’s representation / MPI parallelization / heat transport |
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| Outline of Research at the Start |
We plan to establish the non-equilibrium Green function computational framework with anharmonic phonon-phonon scattering taken into account. Heat transport through silicon and germanium thin films as well as Si/Ge interface will be considered in establishing the algorithm. As a first step, we plan to adopt the modified valence force field empirical atomic interaction models for both silicon and germanium. This computational framework will be validated for heat transport through bulk Si and Ge at different temperatures, and heat transport through Si/Ge interface at room temperature.
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| Outline of Annual Research Achievements |
In the past fiscal year, I have been mainly focused on the development and application of a parallelized anharmonic phonon NEGF framework for large-scale quantum heat transport simulation with first-principle input. I also worked on developing mesoscopic numerical scheme for hydrodynamic heat conduction in graphene. The research achievements mainly include the following several aspects:
(1) We have further introduced the recursive algorithm for numerical implementation of our anharmonic phonon NEGF formalism. A solid validation is demonstrated for the parallelized computational framework by modeling heat conduction across silicon thin film with a thickness > 10nm. Our work has been published as: Y. Guo et al. Phys. Rev. B 102, 195412(2020).
(2) We have developed a numerical scheme for solving phonon BTE with first-principle input and then studied phonon vortex in graphene ribbon. Our work has been published as: Y. Guo et al. Int. J. Heat. Mass. Transfer 169, 120981(2021).
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| Current Status of Research Progress |
Current Status of Research Progress
2: Research has progressed on the whole more than it was originally planned.
Reason
Basically, we have successfully built the parallelized anharmonic phonon NEGF code and benchmarked it carefully. We have also started to investigate several quantum heat transport problems based on the new code, including heat transport at solid/solid interface and phonon localization in superlattices. The work on phonon hydrodynamics is a theoretical support for relevant experimental work in our lab.
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| Strategy for Future Research Activity |
Our research will be mainly focused on:
(1) continue our previous work on the anharmonic phonon NEGF numerical framework for quantum heat transport simulation. We will target on the simulation of heat conduction through large heterogenous system like superlattices with a total length of few tens of nanometers.
(2) develop a discrete-ordinate numerical scheme for solving the phonon BTE under Callaway’s dual relaxation scattering model with ab initio anisotropic phonon properties of graphite as input. We will finish the design of the numerical scheme, the numerical implementation (coding) and the benchmark. The ab initio calculation will be done in the open-source packages including Quantum Espresso and ShengBTE, and then connected to our BTE numerical framework.
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Report
(2 results)
Research Products
(5 results)
