Thermal Expansion and Isotopic Composition Effects on Lattice Thermal Conductivities of Crystalline Silicon

2006 ◽  
Author(s):  
Yunfei Chen ◽  
Guodong Wang ◽  
Deyu Li ◽  
Jennifer R. Lukes
Keyword(s):  
Thermal Conductivity ◽  
Thermal Expansion ◽  
Md Simulation ◽  
Lattice Thermal Conductivity ◽  
Mass Difference ◽  
Dynamics Simulation ◽  
Temperature Range ◽  
Simulation Results ◽  
Callaway Model ◽  
Thermal Conductivities

Equilibrium molecular dynamics simulation is used to calculate lattice thermal conductivities of crystal silicon in the temperature range from 400K to 1600K. Simulation results confirmed that thermal expansion, which resulted in the increase of the lattice parameter, caused the decrease of the lattice thermal conductivity. The simulated results proved that thermal expansion imposed another type resistance on phonon transport in crystal materials. Isotopic and vacancy effects on lattice thermal conductivity are also investigated and compared with the prediction from the modified Debye Callaway model. It is demonstrated in the MD simulation results that the isotopic effect on lattice thermal conductivity is little in the temperature range from 400K to 1600K for isotopic concentration below 1%, which implies the isotopic scattering on phonon due to mass difference can be neglected over the room temperature. The remove of atoms from the crystal matrix caused mass difference and elastic strain between the void and the neighbor atoms, which resulted in vacancy scattering on phonons. Simulation results demonstrated this mechanism is stronger than that caused by isotopic scattering on phonons due to mass difference. A good agreement is obtained between the MD simulation results of silicon crystal with vacancy defects and the data predicted from the modified Debye Callaway model. This conclusion is helpful to demonstrate the validity of Klemens' Rayleigh model for impurity scattering on phonons.

PHONON HEAT CONDUCTIVITY OF InSb AND CdS

2011 ◽  
Vol 25 (10) ◽  
pp. 1409-1418 ◽  
Author(s):  
M. ATAULLAH ANSARI ◽  
VINOD ASHOKAN ◽  
B. D. INDU
Keyword(s):  
Thermal Conductivity ◽  
Heat Conductivity ◽  
Lattice Thermal Conductivity ◽  
Relaxation Times ◽  
Temperature Range ◽  
Callaway Model ◽  
Theory And Experiments ◽  
Good Agreement

The lattice thermal conductivity of InSb and CdS has been analyzed on the basis of the most acquiescent Callaway model in the temperature range 2–300.779 K and 2.296–283.565 K. To reinvigorate the effects of phonon anharmonicities, more rigorous expressions for the phonon–phonon interactions, resonance, impurity and interference scattering relaxation times have been introduced to theoretically justify the experimentally observed results. A fairly good agreement between theory and experiments has been presented.

Lattice Thermal Conductivity Modelling of a Diatomic Nanoscale Material

2020 ◽  
Vol 10 (5) ◽  
pp. 602-609
Author(s):  
Adil H. Awad
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Correction Term ◽  
Nanoscale Material ◽  
New Approach ◽  
Two Samples ◽  
Conductivity Modelling ◽  
Callaway Model

Introduction: A new approach for expressing the lattice thermal conductivity of diatomic nanoscale materials is developed. Methods: The lattice thermal conductivity of two samples of GaAs nanobeam at 4-100K is calculated on the basis of monatomic dispersion relation. Phonons are scattered by nanobeam boundaries, point defects and other phonons via normal and Umklapp processes. Methods: A comparative study of the results of the present analysis and those obtained using Callaway formula is performed. We clearly demonstrate the importance of the utilised scattering mechanisms in lattice thermal conductivity by addressing the separate role of the phonon scattering relaxation rate. The formulas derived from the correction term are also presented, and their difference from Callaway model is evident. Furthermore their percentage contribution is sufficiently small to be neglected in calculating lattice thermal conductivity. Conclusion: Our model is successfully used to correlate the predicted lattice thermal conductivity with that of the experimental observation.

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

Effects of Nb doping on thermoelectric properties of Zn4Sb3 at high temperatures

2009 ◽  
Vol 24 (2) ◽  
pp. 430-435 ◽  
Author(s):  
D. Li ◽  
H.H. Hng ◽  
J. Ma ◽  
X.Y. Qin
Keyword(s):  
Thermal Conductivity ◽  
Electrical Resistivity ◽  
High Temperatures ◽  
Thermoelectric Properties ◽  
Figure Of Merit ◽  
Thermoelectric Performance ◽  
Temperature Range ◽  
A Value ◽  
Nb Doping ◽  
Thermal Conductivities

The thermoelectric properties of Nb-doped Zn4Sb3 compounds, (Zn1–xNbx)4Sb3 (x = 0, 0.005, and 0.01), were investigated at temperatures ranging from 300 to 685 K. The results showed that by substituting Zn with Nb, the thermal conductivities of all the Nb-doped compounds were lower than that of the pristine β-Zn4Sb3. Among the compounds studied, the lightly substituted (Zn0.995Nb0.005)4Sb3 compound exhibited the best thermoelectric performance due to the improvement in both its electrical resistivity and thermal conductivity. Its figure of merit, ZT, was greater than the undoped Zn4Sb3 compound for the temperature range investigated. In particular, the ZT of (Zn0.995Nb0.005)4Sb3 reached a value of 1.1 at 680 K, which was 69% greater than that of the undoped Zn4Sb3 obtained in this study.

Thermoelectric Properties of K2Bi8−xSbxSe13Solid Solutions and Se Doping

2001 ◽  
Vol 691 ◽  
Author(s):  
Theodora Kyratsi ◽  
Jeffrey S. Dyck ◽  
Wei Chen ◽  
Duck-Young Chung ◽  
Ctirad Uher ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Charge Transport ◽  
Transport Properties ◽  
Thermoelectric Properties ◽  
Solid Solutions ◽  
Figure Of Merit ◽  
Lattice Thermal Conductivity ◽  
Se Doping ◽  
Mass Fluctuation ◽  
Thermal Conductivities

ABSTRACTOur efforts to improve the thermoelectric properties of β-K2Bi8Se13, led to systematic studies of solid solutions of the type β-K2Bi8−xSbxSe13. The charge transport properties and thermal conductivities were studied for selected members of the series. Lattice thermal conductivity decreases due to the mass fluctuation generated in the lattice by the mixed occupation of Sb and Bi atoms. Se excess as a dopant was found to increase the figure-of merit of the solid solutions.

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.

Thermal expansion induced reduction of lattice thermal conductivity in light crystals

2017 ◽  
Vol 381 (40) ◽  
pp. 3514-3518 ◽  
Author(s):  
Xiuxian Yang ◽  
Yinchang Zhao ◽  
Zhenhong Dai ◽  
Muhammad Zulfiqar ◽  
Jingzhong Zhu ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermal Expansion ◽  
Lattice Thermal Conductivity

Thermal Transport in Nanocrystalline Materials

2005 ◽  
Author(s):  
Zhanrong Zhong ◽  
Xinwei Wang
Keyword(s):  
Thermal Conductivity ◽  
Specific Heat ◽  
Thermal Transport ◽  
Nanocrystalline Materials ◽  
Large Scale ◽  
Md Simulation ◽  
Fundamental Physics ◽  
Grain Sizes ◽  
Simulation Results ◽  
Thermal Phenomena

In this work, thermal transport in nanocrystalline materials is studied using large-scale equilibrium molecular dynamics (MD) simulation. Nanocrystalline materials with different grain sizes are studied to explore how and to what extent the size of nanograins affects the thermal conductivity and specific heat. Substantial thermal conductivity reduction is observed and the reduction is stronger for nanocrystalline materials with smaller grains. On the other hand, the specific heat of nanocrystalline materials shows little change with the grain size. The simulation results are compared with the thermal transport in individual nanograins based on MD simulation. Further discussions are provided to explain the fundamental physics behind the observed thermal phenomena in this work.

scholarly journals Silver vacancy concentration engineering leading to the ultralow lattice thermal conductivity and improved thermoelectric performance of Ag1-xInTe2

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Yaqiong Zhong ◽  
Yong Luo ◽  
Xie Li ◽  
Jiaolin Cui
Keyword(s):  
Crystal Structure ◽  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
Point Defects ◽  
Lattice Thermal Conductivity ◽  
Vacancy Concentration ◽  
Antisite Defect ◽  
Thermoelectric Performance ◽  
Callaway Model

AbstractAgInTe2 compound has not received enough recognition in thermoelectrics, possibly due to the fact that the presence of Te vacancy (VTe) and antisite defect of In at Ag site (InAg) degrades its electrical conductivity. In this work, we prepared the Ag1-xInTe2 compounds with substoichiometric amounts of Ag and observed an ultralow lattice thermal conductivity (κL = 0.1 Wm−1K−1) for the sample at x = 0.15 and 814 K. This leads to more than 2-fold enhancement in the ZT value (ZT = 0.62) compared to the pristine AgInTe2. In addition, we have traced the origin of the untralow κL using the Callaway model. The results attained in this work suggest that the engineering of the silver vacancy (VAg) concentration is still an effective way to manipulate the thermoelectric performance of AgInTe2, realized by the increased point defects and modified crystal structure distortion as the VAg concentration increases.

Thermal properties of pillared-graphene nanostructures

2015 ◽  
Vol 1727 ◽  
Author(s):  
M. Rifu ◽  
K. Shintani
Keyword(s):  
Thermal Conductivity ◽  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Thermal Properties ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Nonequilibrium Molecular Dynamics ◽  
Nonequilibrium Molecular Dynamics Simulation ◽  
Thermal Conductivities ◽  
Graphene Nanostructures

ABSTRACTThe thermal conductivities of pillared-graphene nanostructures (PGNSs) are obtained using nonequilibrium molecular-dynamics simulation. It is revealed their thermal conductivities are much smaller than the thermal conductivities of carbon nanotubes (CNTs). This fact is explained by examining the density of states (DOS) of the local phonons of PGNSs. It is also found the thermal conductivity of a PGNS linearly decreases with the increase of the inter-pillar distance.

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