熱電材料の理論的研究

热电材料理论研究

• 批准号: 13F03751
• 负责人: 吉田 博
• 金额: $ 1.47万
• 依托单位: Osaka University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for JSPS Fellows
• 财政年份: 2013
• 资助国家: 日本
• 起止时间: 2013-04-01 至 2016-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-13F03751/
• 关键词: Density Functional; Thermoelectrics; Phonon modes

I joint Osaka University on 25th of November 2013. During the two years of my research, I focused on studying the thermoelectric properties of sodium cobaltate doped with various dopants and defects. The objective of the research is to establish the upper limit of thermoelectric performance by using doping technology in bulk systems. This research was conducted using VASP ab initio package on Kyushu University supercomputer.The applied research methodology included density functional based defect/dopant formation energy calculations to reveal the favorite doping concentration, lattice site, charge state for any given dopants which is known as energetics calculations. The generated insight has determined the maximum possible thermoelectric performance. Since obtaining full experimental understanding of thermal conductivity for different phonon modes are increasingly difficult, we anticipate the generated computational results will guide the future experimental efforts.

2013年11月25日加入大坂大学。在我两年的研究中，我专注于研究掺杂各种杂质和缺陷的钴酸钠的热电性能。研究的目的是通过在体系统中使用掺杂技术来建立热电性能的上限。本研究在九州大学超级计算机上使用VASP ab initio软件包进行，应用的研究方法包括基于密度泛函的缺陷/掺杂剂形成能计算，以揭示任何给定掺杂剂的最佳掺杂浓度，晶格位置，电荷状态，称为能量学计算。所产生的洞察力已经确定了最大可能的热电性能。由于获得不同声子模式的热导率的完整实验理解越来越困难，我们预计生成的计算结果将指导未来的实验工作。

项目成果

Ab Initio Insight of Spin Entropy in Thermoelectric NaxCoO2

从头开始洞察热电 NaxCoO2 中的自旋熵

• 发表时间: 2014
• 作者: Assadi;Katayama-Yoshida
• 通讯作者: Katayama-Yoshida

Restoration of long range order of Na ions in NaxCoO2 at high temperatures by sodium site doping

通过钠位点掺杂在高温下恢复 NaxCoO2 中钠离子的长程有序

• DOI: 10.1016/j.commatsci.2015.07.043
• 发表时间: 2015
• 期刊: Computational Materials Science
• 影响因子: 3.3
• 作者: M H N Assadi;H Katayama-Yoshida
• 通讯作者: H Katayama-Yoshida

Search for optimized thermoelectric systems based on sodium cobaltate: Theoretical study

寻找基于钴酸钠的优化热电系统：理论研究

• 发表时间: 2014
• 作者: Assadi;Katayama-Yoshida
• 通讯作者: Katayama-Yoshida