Ternary multicomponent Ba/Mg/Si compounds with inherent bonding hierarchy and rattling Ba atoms toward low lattice thermal conductivity

2020 ◽  
Vol 22 (33) ◽  
pp. 18556-18561 ◽  
Author(s):  
Jingyu Li ◽  
Jinfeng Yang ◽  
Beibei Shi ◽  
Wenya Zhai ◽  
Chi Zhang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lattice Dynamics ◽  
Lattice Thermal Conductivity

We investigated the lattice dynamics of three representatives, BaMgSi, Ba2Mg3Si4, and BaMg2Si2, to identify the inherent bonding hierarchy and rattling Ba atoms that are responsible for reducing lattice thermal conductivity.

scholarly journals Dimer rattling mode induced low thermal conductivity in an excellent acoustic conductor

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Ji Qi ◽  
Baojuan Dong ◽  
Zhe Zhang ◽  
Zhao Zhang ◽  
Yanna Chen ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Single Crystals ◽  
Layered Structure ◽  
First Principles ◽  
Sound Speed ◽  
Lattice Dynamics ◽  
Room Temperature ◽  
Lattice Thermal Conductivity ◽  
Atomic Structures ◽  
Order Of Magnitude

Abstract A solid with larger sound speeds usually exhibits higher lattice thermal conductivity. Here, we report an exception that CuP2 has a quite large mean sound speed of 4155 m s−1, comparable to GaAs, but single crystals show very low lattice thermal conductivity of about 4 W m−1 K−1 at room temperature, one order of magnitude smaller than GaAs. To understand such a puzzling thermal transport behavior, we have thoroughly investigated the atomic structures and lattice dynamics by combining neutron scattering techniques with first-principles simulations. This compound crystallizes in a layered structure where Cu atoms forming dimers are sandwiched in between P atomic networks. In this work, we reveal that Cu atomic dimers vibrate as a rattling mode with frequency around 11 meV, which is manifested to be remarkably anharmonic and strongly scatters acoustic phonons to achieve the low lattice thermal conductivity.

Lattice dynamics and lattice thermal conductivity of thorium dicarbide

2014 ◽  
Vol 454 (1-3) ◽  
pp. 142-148 ◽  
Author(s):  
Zongmeng Liao ◽  
Ping Huai ◽  
Wujie Qiu ◽  
Xuezhi Ke ◽  
Wenqing Zhang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lattice Dynamics ◽  
Lattice Thermal Conductivity

Lattice Dynamics of Graphene Nanoribbons under Twisting

2021 ◽  
Author(s):  
Zhao Liu ◽  
Zhen Zhang ◽  
Hui-Yan Zhao ◽  
Jing Wang ◽  
Ying Liu
Keyword(s):  
Thermal Conductivity ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Graphene Nanoribbons ◽  
Tight Binding ◽  
Tight Binding Method ◽  
Twisted Graphene

In this communication, we investigate the lattice dynamics of twisted graphene nanoribbons utilizing the density-functional tight-binding method based on screw symmetry and report the reduced lattice thermal conductivity due to...

Anharmonic lattice dynamics of Te and its counter-intuitive strain dependent lattice thermal conductivity

2019 ◽  
Vol 7 (20) ◽  
pp. 5970-5974 ◽  
Author(s):  
Shasha Li ◽  
Jie Ma ◽  
Yanzhong Pei ◽  
Yue Chen
Keyword(s):  
Thermal Conductivity ◽  
Lattice Dynamics ◽  
Lattice Thermal Conductivity ◽  
Strain Dependence ◽  
Anharmonic Lattice ◽  
Strain Dependent

The lattice thermal conductivity of Te is found to show counter-intuitive strain dependence under uniaxial strains.

Computational Revolutions in Lattice Thermal Conductivity

2021 ◽  
Vol 324 ◽  
pp. 181-187
Author(s):  
Lahiruni Isurika Ranasinghe ◽  
Chung Hao Hsu
Keyword(s):  
Thermal Conductivity ◽  
Lattice Dynamics ◽  
Lattice Thermal Conductivity ◽  
Computational Approach ◽  
Semiconductor Materials ◽  
First Principle ◽  
Boltzmann Transport ◽  
Semiconducting Materials ◽  
Principle Calculation ◽  
First Principle Calculation

Understanding and controlling the phonon, the dominant heat carrier of semiconductor materials, is essential to developing a wide variety of applications. This article studies the theoretical and computational approach of the calculation of lattice thermal conductivity of semiconducting materials. Despite having different methods to calculate the lattice thermal conductivity, first-principle estimates predict more accurately in most applications. This motivates to present the descriptive explanation on first-principle calculation with the combination of lattice dynamics and Boltzmann transport equation. Finally, we summarized an overview of the recent achievements and opportunities.

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