Ternary multicomponent Ba/Mg/Si compounds with inherent bonding hierarchy and rattling Ba atoms toward low lattice thermal conductivity | |
Li, Jingyu4,5; Yang, Jinfeng5; Shi, Beibei5; Zhai, Wenya5; Zhang, Chi3; Yan, Yuli5; Liu, Peng-Fei1,2 | |
刊名 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS |
2020-09-07 | |
卷号 | 22 |
ISSN号 | 1463-9076 |
DOI | 10.1039/d0cp02792h |
通讯作者 | Yan, Yuli(ylyan@henu.edu.cn) ; Liu, Peng-Fei(pfliu@ihep.ac.cn) |
英文摘要 | Compositional tailoring externally enables the fine tuning of thermal transport parameters of materials using the dual modulation of electronic or thermal transport properties. Theoretically, we examined the lattice dynamics of three particularly ternary representatives with different stoichiometry, BaMgSi, Ba2Mg3Si4, and BaMg2Si2, and identified the inherent bonding hierarchy and rattling Ba atoms, which were responsible for reducing the lattice thermal conductivity. BaMgSi and Ba(2)Mg(3)Si(4)exhibited inherently ultra-low lattice thermal conductivity of 1.27-0.37 W m(-1)K(-1)in the range of 300-1000 K due to the bonding hierarchy and rattling Ba atoms. The low-energy optical phonons are overlapping with the acoustic phonons. This is associated with the intrinsic rattler-like vibration of Ba cations and leads to the characteristic in the localization of the propagative phonons and large anharmonicity. Although BaMg(2)Si(2)had a dumbbell-shaped Si-Si covalent and Ba-Si/Mg ionic bonding environment and intrinsic rattler-like vibration of Ba cations, the middle frequency optic phonon branches contribute considerably to the thermal conductivity of the lattice. At the same temperature, compared with BaMgSi and Ba2Mg3Si4, the lattice thermal conductivity of BaMg(2)Si(2)almost doubles owing to the higher phonon lifetime and group velocities. Our findings highlight considerable potential for thermoelectric applications with a different stoichiometric ratio of Ba/Mg/Si systems due to their low lattice thermal conductivitiesviaintrinsic modulating stoichiometry. |
资助项目 | National Natural Science Foundation of China[11674083] ; National Natural Science Foundation of China[21603056] ; National Natural Science Foundation of China[11305046] ; Foundation of Postgraduate Education Innovation and Quality Improvement Project of Henan University[SYL18060128] ; Foundation of Henan Province[182106000023] ; Foundation of Henan Province[182300410227] ; PhD Start-up Fund of the Natural Science Foundation of Guangdong Province of China[2018A0303100013] |
WOS关键词 | HIGH THERMOELECTRIC PERFORMANCE ; 1ST-PRINCIPLES ; PHASES ; CHEMISTRY ; YB ; SI |
WOS研究方向 | Chemistry ; Physics |
语种 | 英语 |
出版者 | ROYAL SOC CHEMISTRY |
WOS记录号 | WOS:000565157900027 |
资助机构 | National Natural Science Foundation of China ; Foundation of Postgraduate Education Innovation and Quality Improvement Project of Henan University ; Foundation of Henan Province ; PhD Start-up Fund of the Natural Science Foundation of Guangdong Province of China |
内容类型 | 期刊论文 |
源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/70317] |
专题 | 中国科学院合肥物质科学研究院 |
通讯作者 | Yan, Yuli; Liu, Peng-Fei |
作者单位 | 1.Spallat Neutron Source Sci Ctr, Dongguan 523803, Peoples R China 2.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China 3.Henan Univ Technol, Coll Elect Engn, Zhengzhou 450001, Peoples R China 4.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 5.Henan Univ, Inst Computat Mat Sci, Sch Phys & Elect, Int Joint Res Lab New Energy Mat & Devices Henan, Kaifeng, Peoples R China |
推荐引用方式 GB/T 7714 | Li, Jingyu,Yang, Jinfeng,Shi, Beibei,et al. Ternary multicomponent Ba/Mg/Si compounds with inherent bonding hierarchy and rattling Ba atoms toward low lattice thermal conductivity[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2020,22. |
APA | Li, Jingyu.,Yang, Jinfeng.,Shi, Beibei.,Zhai, Wenya.,Zhang, Chi.,...&Liu, Peng-Fei.(2020).Ternary multicomponent Ba/Mg/Si compounds with inherent bonding hierarchy and rattling Ba atoms toward low lattice thermal conductivity.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,22. |
MLA | Li, Jingyu,et al."Ternary multicomponent Ba/Mg/Si compounds with inherent bonding hierarchy and rattling Ba atoms toward low lattice thermal conductivity".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 22(2020). |
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