| 研究課題/領域番号 |
21J21731
|
|---|
| 配分区分 | 補助金 |
|---|
| 研究機関 | 東京大学 |
|---|
研究代表者 |
MENG HAN 東京大学, 工学系研究科, 特別研究員(DC1)
|
|---|
| 研究期間 (年度) |
2021-04-28 – 2024-03-31
|
| キーワード | Figure-of-merit ZT / Thermoelectric material / Metastable germanium / High-entropy alloy / Ternary alloy / Thermal transport / Electrical transport |
|---|
| 研究実績の概要 |
1. The research on thermoelectric performance of metastable ST12 germanium allotrope. (1) The ZT of metastable ST12-Ge was calculated with respect to temperature and carrier concentration for both p- and n-type doping; (2) The electrical properties and lattice thermal conductivity were analyzed in detail to understand the mechanism of the high ZT in comparison with those of stable DC8-Ge.
2. The research on thermoelectric performance of high-entropy ternary Ag-Ba-Si based alloy. (1) The electrical and thermal transport properties were calculated to obtain the figure of merit ZT for all possible configurations of different compositions predicted by cluster expansion incorporated Monte Carlo simulations; (2) The samples of several different compositions were prepared and their ZT was measured to make a comparison with theoretical calculation results.
3. The research on compositional optimization of GeTe based high-entropy alloy for high thermoelectric performance. (1) The cluster expansion was constructed and validated by using the database containing many structures generated from the prototype structure and their formation energies; (2) Possible stable configurations of different compositions at different temperatures were predicted.
4. The collaborative research on first-principles calculation of phonon properties and thermal conductivity benchmark. (1) Phonon properties and thermal conductivities of four materials were calculated; (2) The results from different packages were comparatively analyzed to explain the reasons for differences;
|
| 現在までの達成度 (区分) |
現在までの達成度 (区分)
1: 当初の計画以上に進展している
理由
1. The research on thermoelectric performance of metastable ST12 germanium allotrope has been completed, and the manuscript has been submitted to an international journal.
2. Two planned works were conducted with good progress ahead of schedule. (1) The research on thermoelectric performance of high-entropy ternary Ag-Ba-Si based alloy: The electrical and thermal transport properties were calculated to obtain the figure of merit ZT for all possible configurations of different compositions predicted by cluster expansion incorporated Monte Carlo simulations; The samples of several different compositions were prepared and their ZT was measured to make a comparison with theoretical calculation results; The manuscript is under preparation. (2) The collaborative research on first-principles calculation of phonon properties and thermal conductivity benchmark: Phonon properties and thermal conductivities of four materials were calculated; The results from different packages were comparatively analyzed to explain the reasons for differences; The manuscript is under preparation.
3. Beyond the plans, a new research on compositional optimization of GeTe based high-entropy alloy for high thermoelectric performance has started with following progress. (1) The cluster expansion was constructed and validated by using the database containing many structures generated from the prototype structure and their formation energies; (2) Possible stable configurations of different compositions at different temperatures were predicted.
|
| 今後の研究の推進方策 |
1. The research on thermoelectric performance of metastable ST12 germanium allotrope. (1) To submit the manuscript to international journal for publication; (2) To present the work on the 60th Japan Heat Transfer Symposium; (3) To discuss the feasibility of experimental measurement of thermoelectric ZT for the further work.
2. The research on thermoelectric performance of Ag-Ba-Si ternary based alloy. (1) To compare the calculated thermoelectric figure-of-merit ZT and its composition dependence with experimental results, and suggest the compositions for optimal ZT; (2) To explain the reason and reveal the physical mechanisms for the optimal ZT through extensive analyses; (3) To summarize the results and write up a manuscript for publication.
3. The research on compositional optimization of GeTe based high-entropy alloy for high thermoelectric performance. (1) To calculate thermoelectric figure of merit ZT and its composition dependence based on the predicted configurations, and suggest the compositions for optimal ZT (2) To explain the reason and reveal the physical mechanisms for the optimal ZT by performing extensive analyses.
4. The collaborative research on phonon properties and thermal conductivity benchmark. (1) To complete the calculation of phonon properties and thermal conductivity for the last material; (2) To refine the calculations for all five materials and compare the results from all participants using the same calculation package; (3) To benchmark three of the most popular open-source packages and to explain the reasons for the difference;
|
