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.

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

Critically Assessing the Application of Quantum Corrections to Classical Thermal Conductivity Predictions

2009 ◽  
Author(s):  
J. E. Turney ◽  
A. J. H. McGaughey ◽  
C. H. Amon
Keyword(s):  
Thermal Conductivity ◽  
Lattice Dynamics ◽  
Md Simulation ◽  
Ad Hoc ◽  
Quantum Systems ◽  
Quantum Corrections ◽  
Quantum Mechanical Treatment ◽  
Anharmonic Lattice ◽  
Total Energies ◽  
Full Quantum

Quantum corrections can be used to map the thermal conductivity predicted in a classical framework [e.g., a molecular dynamics (MD) simulation] to a corresponding value in a quantum system. This procedure is accomplished by equating the total energies and energy fluxes of the classical and quantum systems. The validity of these corrections is questionable because they are introduced in an ad hoc manner and are not derived from first principles. In this work, the validity of these quantum corrections is examined by comparing the thermal conductivity of Stillinger-Weber silicon calculated using a full quantum mechanical treatment to a quantum-corrected value predicted from a classical framework between temperatures of 10 K and 1000 K. The quantum and classical predictions are obtained using anharmonic lattice dynamics calculations. We find discrepancies between the quantum-corrected predictions and the quantum predictions obtained directly. We investigate the causes of these discrepancies and from our findings, conclude that quantum thermal conductivities cannot be predicted by applying simple corrections to the values obtained from a purely classical framework.

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...

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.

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