2013 Fiscal Year Final Research Report
Improving bulk thermoelectric materials using heat conduction calculations based on first principles
| Project/Area Number |
23760178
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Thermal engineering
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| Research Institution | The University of Tokyo |
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Principal Investigator |
SHIOMI Junichiro 東京大学, 工学(系)研究科(研究院), 准教授 (40451786)
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| Project Period (FY) |
2011 – 2013
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| Keywords | 熱電変換 / 熱伝導 / フォノン / 第一原理 / 格子動力学 / 分子動力学 |
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| Research Abstract |
We developed a multiscale phonon transport calculation tool by seamlessly combining density functional theory, lattice dynamics, molecular dynamics, and Monte-Carlo methods to analyze phonon-mode dependent thermal transport in single crystal, substitutional alloy, and nanostructured bulk thermoelectric materials. We have targeted half-Heusler compounds, lead chalcogenides, and magnesium silicide as the base materials. After validating the calculation in comparison with experiments, extended calculations were performed for alloyed crystals to clarify the dependence of the thermal conductivity reduction on the composition ratio. Furthermore, through calculations of cumulative thermal conductivity and thermal conductivity spectra, we have identified the appropriate class of nanostructure for each base materials.
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[Journal Article] Zhifeng Ren, Stronger phonon scattering by larger differences in atomic mass and size in p-type half-Heuslers, Hf_<1-x>Ti_xCoSb0.8Sn0.22012
Author(s)
Xiao Yan, Weishu Liu, Hui Wang, Shuo Chen, Junichiro Shiomi, Keivan Esfarjani, Hengzhi Wang, Dezhi Wang, Gang Chen, Zhifeng Ren
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Journal Title
Energy & Environmental Science
Volume: 5
Pages: 7543-7548
DOI
Peer Reviewed
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