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Large anharmonic phonons in thermoelectrics and complex oxides from first-principles

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SEMINARThe State Key Lab ofHigh Performance Ceramics and Superfine MicrostructureShanghai Institute of Ceramics, Chinese Academy of Sciences中 国 科 学 院 上 海 硅 酸 盐 研 究 所 高 性 能 陶 瓷 和 超 微 结 构 国 家 重 点 实 验 室 

 

 

 

 

  Large anharmonic phonons in thermoelectrics and complex oxides from first-principles 

  洪家旺 教授 

  北京理工大学 

  时间:2016年6月20日(星期一)上午10: 00 

  地点: 2号楼607会议室(国家重点实验室) 

  欢迎广大科研人员和研究生参与讨论! 

  联系人:史 迅(2803) 

  报告摘要: 

  Harmonic and quasi-harmonic models of lattice dynamics are widely successful in explaining thermodynamic properties of materials. However, in some cases, strong anmonicity can critically affect physical properties, and a (quasi) harmonic model is not sufficient to capture these important features. In this talk, I will show that the strong anharmonicity play a critical role in two important systems: promising thermoelectric material SnSe and metal-insulator transition material VO2. By combining first-principles calculations and inelastic neutron scattering measurements, we have investigated the lattice dynamics (anharmonic phonons), and their important role in the ultralow thermal conductivity in thermoelectric SnSe and the thermodynamics of metal-insulator phase transition in VO2. The origin of the strong anharmonicity in these systems will be discussed.

 
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