scholarly journals Phonon Scattering and Thermal Conductivity of Actinide Oxides with Defects

2020 ◽  
Vol 10 (5) ◽  
pp. 1860 ◽  
Author(s):  
Katherine Mitchell ◽  
Jungkyu Park ◽  
Alex Resnick ◽  
Hunter Horner ◽  
Eduardo B. Farfan
Keyword(s):  
Thermal Conductivity ◽  
Thermal Transport ◽  
Phonon Dispersion ◽  
Temperature Drop ◽  
Gas Bubbles ◽  
Interfacial Thermal Resistance ◽  
Large Temperature ◽  
Gas Bubble ◽  
Fission Gas ◽  
Actinide Oxides

In the present study, we examine the effect of point defects and fission gases on thermal transport in representative actinide oxides used in modern reactors. In particular, oxygen interstitials and Kr/Xe fission gas bubbles are of primary focus. Reverse non-equilibrium molecular dynamics is employed to investigate thermal transport in UO2 and PuO2 with oxygen interstitials at the defect concentrations of 0.1%, 1%, and 5%. The results show that any alteration to the lattice structures of these fuels reduce their thermal conductivities significantly. For the largest UO2 structure simulated in the present study, for example, 0.1% oxygen interstitials decreased the thermal conductivity by 18.6%. For the case of the effect of fission gas bubbles, serious modification to phonon dispersion in oxide fuels is caused by the presence of a single fission gas bubble, resulting in a large temperature drop in their temperature profiles. The average interfacial thermal resistance across a fission gas bubble (comprised of 30 Kr and/or Xe atoms) is estimated to be 2.1 × 10−9 Km2/W.

Sensitivity of Thermal Transport in Uranium Dioxide to Fission Gas

2019 ◽  
Author(s):  
Katherine Mitchell ◽  
Hunter Horner ◽  
Alex Resnick ◽  
Jungkyu Park ◽  
Eduardo B. Farfán ◽  
...  
Keyword(s):  
Thermal Resistance ◽  
Uranium Dioxide ◽  
Thermal Transport ◽  
Temperature Drop ◽  
Phonon Transport ◽  
Interfacial Thermal Resistance ◽  
Large Temperature ◽  
Gas Bubble ◽  
Gas Generation ◽  
Fission Gas

Abstract Understanding the effect of fission gas generation on thermal resistance in various nuclear fuels is critical for managing fuel performance. Fission gas in the fuels degrades its thermal properties by altering the lattice vibrations. It results in thermal expansion that increases the thermal resistance and decreases the structural stability of the fuels. In this research, thermal transport in uranium dioxide is studied at a microscopic level when Xe and Kr gasses interact with uranium and oxygen atoms. Reverse non-equilibrium molecular dynamics (RNEMD) is used to calculate the thermal resistances and provide an understanding about the effect of the fission gas release on phonon transport. The results show that the thermal conductivity of uranium dioxide is decreased nearly by 78% by the presence of only one fission gas bubble. The thermal transport in uranium dioxide is shown to become highly diffusive by a single fission gas bubble and a large temperature drop in temperature profiles are observed in all simulation structures with fission gas bubbles. The average interfacial thermal resistance across a fission gas bubble is estimated to be 2.1 × 10−9 Km2/W.

Thermal Transport in Defective Actinide Oxides

2018 ◽  
Author(s):  
Alex Resnick ◽  
Katherine Mitchell ◽  
Jungkyu Park ◽  
Hannah Maier ◽  
Eduardo B. Farfán ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Oxygen Vacancy ◽  
Uranium Dioxide ◽  
Thermal Transport ◽  
Dynamics Simulation ◽  
Nuclear Fuels ◽  
Plutonium Dioxide ◽  
Vacancy Defects ◽  
Actinide Oxides ◽  
Substitutional Defects

The present study employs a molecular dynamics simulation to explore thermal transport in various oxide nuclear fuels with defects such as uranium oxide and plutonium oxide. In particular, the effect of vacancy and substitutional defects on the thermal transport in actinide oxides are investigated. It is found that the thermal conductivities of these oxide nuclear fuels are significantly reduced by the presence of vacancy defects. In spite of their small size, oxygen vacancy is shown to alter the thermal conductivity of oxide fuels greatly; 0.1% oxygen vacancy reduces the thermal conductivity of plutonium dioxide by more than 10% when the number of unit cell in length is 100. It was shown that the missing of larger atoms alters the thermal conductivity of actinide oxides more significantly. For the case of uranium dioxide, 0.1% uranium vacancies decrease the thermal conductivity by 24.6% while the same concentration of oxygen vacancies decreases the thermal conductivity of uranium dioxide by 19.4%. However, the uranium substitutional defects are shown to have a minimal effect on the thermal conductivity of plutonium dioxide because of the small change in the atomic mass.

scholarly journals Thermal transport in nanocrystalline Si and SiGe by ab initio based Monte Carlo simulation

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Lina Yang ◽  
Austin J. Minnich
Keyword(s):  
Thermal Conductivity ◽  
Monte Carlo ◽  
Ab Initio ◽  
Grain Boundaries ◽  
Thermal Transport ◽  
Phonon Scattering ◽  
Phonon Dispersion ◽  
Computational Study ◽  
Phonon Transport ◽  
Nanocrystalline Si

Abstract Nanocrystalline thermoelectric materials based on Si have long been of interest because Si is earth-abundant, inexpensive, and non-toxic. However, a poor understanding of phonon grain boundary scattering and its effect on thermal conductivity has impeded efforts to improve the thermoelectric figure of merit. Here, we report an ab-initio based computational study of thermal transport in nanocrystalline Si-based materials using a variance-reduced Monte Carlo method with the full phonon dispersion and intrinsic lifetimes from first-principles as input. By fitting the transmission profile of grain boundaries, we obtain excellent agreement with experimental thermal conductivity of nanocrystalline Si [Wang et al. Nano Letters 11, 2206 (2011)]. Based on these calculations, we examine phonon transport in nanocrystalline SiGe alloys with ab-initio electron-phonon scattering rates. Our calculations show that low energy phonons still transport substantial amounts of heat in these materials, despite scattering by electron-phonon interactions, due to the high transmission of phonons at grain boundaries, and thus improvements in ZT are still possible by disrupting these modes. This work demonstrates the important insights into phonon transport that can be obtained using ab-initio based Monte Carlo simulations in complex nanostructured materials.

Mode-Wise Thermal Conductivity of Bismuth Telluride

2013 ◽  
Vol 135 (9) ◽  
Author(s):  
Yaguo Wang ◽  
Bo Qiu ◽  
Alan J. H. McGaughey ◽  
Xiulin Ruan ◽  
Xianfan Xu
Keyword(s):  
Thermal Conductivity ◽  
Bismuth Telluride ◽  
Thermal Transport ◽  
Phonon Dispersion ◽  
Relaxation Times ◽  
Phonon Modes ◽  
Time Resolved ◽  
Transport Control ◽  
Reported Data ◽  
Phonon Properties

Thermal properties and transport control are important for many applications, for example, low thermal conductivity is desirable for thermoelectrics. Knowledge of mode-wise phonon properties is crucial to identify dominant phonon modes for thermal transport and to design effective phonon barriers for thermal transport control. In this paper, we adopt time-domain (TD) and frequency-domain (FD) normal-mode analyses to investigate mode-wise phonon properties and to calculate phonon dispersion relations and phonon relaxation times in bismuth telluride. Our simulation results agree with the previously reported data obtained from ultrafast time-resolved measurements. By combining frequency-dependent anharmonic phonon group velocities and lifetimes, mode-wise thermal conductivities are predicted to reveal the contributions of heat carriers with different wavelengths and polarizations.

Thermal Transport Properties and Interface Effects of Carbon Nanostructures

2017 ◽  
Author(s):  
Sushan Nakarmi ◽  
V. U. Unnikrishnan
Keyword(s):  
Thermal Conductivity ◽  
Thermal Resistance ◽  
Thermal Transport ◽  
Carbon Nanostructures ◽  
Heat Bath ◽  
Md Simulations ◽  
Interfacial Thermal Resistance ◽  
Interfacial Resistance ◽  
Intrinsic Properties ◽  
Thermal Transport Property

The variations in thermal conductivity of nanocomposites are found to depend not only the intrinsic properties of the fiber and matrix phases but also on the interfacial resistance of the reinforcing phase. As we go down the length scales, the interfacial thermal resistance due to size of the nanoparticle becomes significant. In order to address the effect of size (length and diameter) of nanotube on the thermal transport property of nanotube composites, thermal conductivity of different nanotube samples varying in length and diameter will be estimated first using molecular dynamic (MD) simulations with AIREBO potentials. This will be carried out using the ‘Heat-Bath’ method - non-equilibrium molecular dynamics (NEMD) approach. In the heat bath method, constant amount of heat is added to and removed from the hot and cold regions and the resulting temperature gradient is measured and the thermal conductivity is calculated using the Fourier Law. This will be followed by the study of interfacial thermal resistance of these nanostructures. These intrinsic properties are then used with continuum based mathematical formulations to study the effect of size of the nanoparticle on the overall thermal conductivity of the nanocomposite.

Molecular Dynamics Modeling of Heat Transport in Metals and Semiconductors

2010 ◽  
Author(s):  
Sreekant Narumanchi ◽  
Kwiseon Kim
Keyword(s):  
Experimental Data ◽  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Transport ◽  
Hybrid Electric Vehicle ◽  
Heat Dissipation ◽  
Phonon Dispersion ◽  
Interfacial Resistance ◽  
Dynamics Modeling ◽  
Molecular Dynamics Modeling

Interfacial thermal transport is of great importance in a number of practical applications where interfacial resistance between layers is frequently a major bottleneck to effective heat dissipation. For example, efficient heat transfer at silicon/aluminum and silicon/copper interfaces is very critical in power electronics packages used in hybrid electric vehicle applications. It is therefore important to understand the factors that govern and impact thermal transport at semiconductor/metal interfaces. Hence, in this study, we use classical molecular dynamics modeling to understand and study thermal transport in silicon and aluminum, and some preliminary modeling to study thermal transport at the interface between silicon and aluminum. A good match is shown between our modeling results for thermal conductivity in silicon and aluminum and the experimental data. The modeling results from this study also match well with relevant numerical studies in the literature for thermal conductivity. In addition, preliminary modeling results indicate that the interfacial thermal conductance for a perfect silicon/aluminum interface is of the same order as experimental data in the literature as well as diffuse mismatch model results accounting for realistic phonon dispersion curves.

Thermal Transport at Carbon Nanotube-Graphene Junction

2013 ◽  
Author(s):  
Jungkyu Park ◽  
Vikas Prakash
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Thermal Resistance ◽  
Thermal Transport ◽  
Single Layer ◽  
Single Layer Graphene ◽  
Interfacial Thermal Resistance ◽  
Interfacial Resistance ◽  
Pillar Height

We present results of a molecular dynamics study to analyze thermal transport at carbon nanotube (CNT)-graphene junctions comprising of single layer graphene and (6,6) armchair single-walled carbon nanotubes (SWCNTs). Two possible junction types with different degrees of sp2 and sp3 hybridization are investigated. Reverse Non-Equilibrium Molecular Dynamics (RNEMD) simulations are used to obtain the thermal conductivities in these hybrid structures and also analyze the role of the interfacial thermal resistance at the SWCNT-graphene junctions in limiting thermal transport. The highest out-of-plane (along the SWCNT axis) thermal conductivity of a hybrid structure with a CNT-graphene junction was obtained to be 158.9±1.2 W/m-K when the junction comprised of only sp2 bonds with an interpillar distance of 15 nm and a pillar height of 200 nm. The highest in-plane thermal conductivity (along the graphene layer plane) with two CNT-graphene junctions was found to be 392.2±9.9 W/m-K with junctions comprising of only sp2 bonds and an interpillar distance of 20 nm and a pillar height of 25 nm. In all cases, junctions with mixed sp2/sp3 hybridization showed higher interfacial thermal resistance than junctions with pure sp2 bonds, and the thermal interfacial resistance was found to be weakly dependent on the length of CNT and the interpillar distance. The highest interfacial thermal resistance measured across the CNT-graphene junction was 3.10×10−6 K-cm2/W when the junction comprised of mixed sp2/sp3 bonds and with 15 nm interpillar distance and 50 nm pillar height.

Molecular dynamics study of thermal transport in a nitrogenated holey graphene bilayer

2017 ◽  
Vol 5 (21) ◽  
pp. 5119-5127 ◽  
Author(s):  
Xinyu Wang ◽  
Yang Hong ◽  
Dongwei Ma ◽  
Jingchao Zhang
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Resistance ◽  
Thermal Transport ◽  
Basal Plane ◽  
Interfacial Thermal Resistance ◽  
Bilayer Structure ◽  
Graphene Bilayer

Basal-plane thermal conductivity and cross-plane interfacial thermal resistance in a C2N bilayer structure are comprehensively investigated.

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