Lattice thermal conductivity: A comparison of molecular dynamics and anharmonic lattice dynamics

1986 ◽  
Vol 34 (8) ◽  
pp. 5058-5064 ◽  
Author(s):  
Anthony J. C. Ladd ◽  
Bill Moran ◽  
William G. Hoover
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Lattice Dynamics ◽  
Lattice Thermal Conductivity ◽  
Anharmonic Lattice

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.

Study of lattice thermal conductivity of tungsten containing bubbles by molecular dynamics simulation

2020 ◽  
Vol 161 ◽  
pp. 112004
Author(s):  
Hongyu Zhang ◽  
Jizhong Sun ◽  
Yingmin Wang ◽  
Thomas Stirner ◽  
Ali Y. Hamid ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Lattice Thermal Conductivity ◽  
Dynamics Simulation

Atomistic Level Molecular Dynamics Analysis and its Integrity in the Interim of Irradiation

2021 ◽  
Vol 318 ◽  
pp. 39-47
Author(s):  
Ahli K.D. Willie ◽  
Hong Tao Zhao ◽  
M. Annor-Nyarko
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Mixed Oxide ◽  
Md Simulation ◽  
Lattice Thermal Conductivity ◽  
Gas Diffusion ◽  
Mixed Oxide Fuel ◽  
Fission Gas ◽  
Increasing Temperature ◽  
End Members

In this work, molecular dynamics (MD) simulation was utilized in relation to access the thermal conductivity of UO2, PuO2 and (U, Pu)O2 in temperature range of 500–3000 K. Diffusion study on mixed oxide (MOX) was also performed to assess the effect of radiation damage by heavy ions at burnup temperatures. Analysis of the lattice thermal conductivity of irradiated MOX to its microstructure was carried out to enhance the irradiation defects with how high burnup hinders fuel properties and its pellet-cladding interaction. Fission gas diffusion as determined was mainly modelled by main diffusion coefficient. Degradation of diffusivity is predicted in MOX as composition deviate from the pure end members. The concentration of residual anion defects is considerably higher than that of cations in all oxides. Depending on the diffusion behavior of the fuel lattice, there was decrease in the ratio of anion to cation defects with increasing temperature. Besides, the modern mixed oxide fuel releases fission gas compared to that of UO2 fuel at moderate burnups.

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
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