scholarly journals Violation of the T−1 Relationship in the Lattice Thermal Conductivity of Mg3Sb2 with Locally Asymmetric Vibrations

Research ◽  
2020 ◽  
Vol 2020 ◽  
pp. 1-10
Author(s):  
Yifan Zhu ◽  
Yi Xia ◽  
Yancheng Wang ◽  
Ye Sheng ◽  
Jiong Yang ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Temperature Dependence ◽  
Lattice Thermal Conductivity ◽  
Elevated Temperatures ◽  
Low Frequency ◽  
Strong Temperature Dependence ◽  
Depth Analysis ◽  
Force Profile ◽  
Phonon Renormalization ◽  
Increasing Temperature

Most crystalline materials follow the guidelines of T−1 temperature-dependent lattice thermal conductivity (κL) at elevated temperatures. Here, we observe a weak temperature dependence of κL in Mg3Sb2, T−0.48 from theory and T−0.57 from measurements, based on a comprehensive study combining ab initio molecular dynamics calculations and experimental measurements on single crystal Mg3Sb2. These results can be understood in terms of the so-called “phonon renormalization” effects due to the strong temperature dependence of the interatomic force constants (IFCs). The increasing temperature leads to the frequency upshifting for those low-frequency phonons dominating heat transport, and more importantly, the phonon-phonon interactions are weakened. In-depth analysis reveals that the phenomenon is closely related to the temperature-induced asymmetric movements of Mg atoms within MgSb4 tetrahedron. With increasing temperature, these Mg atoms tend to locate at the areas with relatively low force in the force profile, leading to reduced effective 3rd-order IFCs. The locally asymmetrical atomic movements at elevated temperatures can be further treated as an indicator of temperature-induced variations of IFCs and thus relatively strong phonon renormalization. The present work sheds light on the fundamental origins of anomalous temperature dependence of κL in thermoelectrics.

Onset of size effects in lattice thermal conductivity and lifetime of low-frequency thermal phonons

2012 ◽  
Vol 1404 ◽  
Author(s):  
A.A. Maznev
Keyword(s):  
Thin Film ◽  
Thermal Conductivity ◽  
Size Effects ◽  
Lattice Thermal Conductivity ◽  
Low Frequency ◽  
Square Root ◽  
Relaxation Rates ◽  
Frequency Limit ◽  
Conductivity Of Thin Films ◽  
Closed Form Formula

ABSTRACTThe onset of size effects in phonon-mediated thermal transport along a thin film at temperatures comparable or greater than the Debye temperature is analyzed theoretically. Assuming a quadratic frequency dependence of phonon relaxation rates in the low-frequency limit, a simple closed-form formula for the reduction of the in-plane thermal conductivity of thin films is derived. The effect scales as the square root of the film thickness, which leads to the prediction of measurable size-effects even at “macroscopic” distances ~100 μm. However, this prediction needs to be corrected to account for the deviation from the ω−2 dependence of phonon lifetimes at sub-THz frequencies due to the transition from Landau-Rumer to Akhiezer mechanism of phonon dissipation.

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.

High-temperature thermoelectric properties of n-type BayNixCo4−xSb12

2001 ◽  
Vol 16 (12) ◽  
pp. 3343-3346 ◽  
Author(s):  
X. F. Tang ◽  
L. M. Zhang ◽  
R. Z. Yuan ◽  
L. D. Chen ◽  
T. Goto ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
High Temperature ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Electron Concentration ◽  
Lattice Thermal Conductivity ◽  
Filling Fraction ◽  
Ni Content ◽  
Increasing Temperature

Effects of Ba filling fraction and Ni content on the thermoelectric properties of n-type BayNixCo4−xSb12 (x = 0−0.1, y = 0−0.4) were investigated at temperature range of 300 to 900 K. Thermal conductivity decreased with increasing Ba filling fraction and temperature. When y was fixed at 0.3, thermal conductivity decreased with increasing Ni content and reached a minimum value at about x = 0.05. Lattice thermal conductivity decreased with increasing Ni content, monotonously (y ≤ 0.1). Electron concentration and electrical conductivity increased with increasing Ba filling fraction and Ni content. Seebeck coefficient increased with increasing temperature and decreased with increasing Ba filling fraction and Ni content. The maximum ZT value of 1.25 was obtained at about 900 K for n-type Ba0.3Ni0.05Co3.95Sb12.

scholarly journals Effect of the electropositive elements A = Sc, La, and Ce on the microscopic dynamics of AV2Al20

2014 ◽  
Vol 16 (48) ◽  
pp. 27119-27133 ◽  
Author(s):  
Michael Marek Koza ◽  
Andreas Leithe-Jasper ◽  
Erik Sischka ◽  
Walter Schnelle ◽  
Horst Borrmann ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Ab Initio ◽  
Ground State ◽  
Lattice Thermal Conductivity ◽  
Neutron Spectroscopy ◽  
Cage Compound ◽  
Ground State Properties ◽  
Phonon Renormalization ◽  
Microscopic Dynamics

Neutron spectroscopy andab initiocalculations indicate the apparent glass-like lattice thermal conductivityκlof the nano-cage compound ScV2Al20as an effect of phonon renormalization predetermined by the crystal’s ground state properties.

Thermal Conductivity of Boron Carbides

1987 ◽  
Vol 97 ◽  
Author(s):  
Marvin Moss
Keyword(s):  
Electron Microscopy ◽  
Thermal Conductivity ◽  
Scanning Electron Microscopy ◽  
Raman Spectroscopy ◽  
Temperature Dependence ◽  
Rutherford Backscattering ◽  
Rutherford Backscattering Spectroscopy ◽  
Theoretical Density ◽  
Increasing Temperature ◽  
Scanning Electron

ABSTRACTThe thermal conductivity, k, of boron carbides of various B/C ratios, two modes of preparation – hot pressed and carbothermic, and two isotopic variants of boron – 11B and normal boron 10.81B, was measured from 300 to 1023 K. The density and composition of the samples were reflected in the magnitude and temperature dependence of k, and were investigated further with scanning electron microscopy, Rutherford backscattering spectroscopy, and Raman spectroscopy. While lower than theoretical density in B4C reduces k, the characteristic monotonic decline of k with increasing temperature is retained. This k-vs.-T behavior distinguishes B4C from material with larger B/C ratios for which the temperature dependence is essentially nil.

Temperature and annealing dependence of the longitudinal ultrasonic velocity in aluminum alloys

1993 ◽  
Vol 8 (7) ◽  
pp. 1558-1566 ◽  
Author(s):  
Ward Johnson ◽  
F. Mauer ◽  
D. Pitchure ◽  
S.J. Norton ◽  
Y. Grinberg ◽  
...  
Keyword(s):  
Aluminum Alloys ◽  
Temperature Dependence ◽  
Grain Boundaries ◽  
Elevated Temperatures ◽  
Low Frequency ◽  
Additional Contribution ◽  
Linear Temperature Dependence ◽  
Linear Temperature ◽  
Nonlinear Temperature Dependence ◽  
Velocity Changes

The longitudinal ultrasonic velocities of four commercial aluminum alloys and Al(1.8 wt.% Si) were measured between room temperature and the solidus temperatures. In all of the samples, the velocity deviated significantly from a linear temperature dependence at the highest temperatures. In commercially pure (1100) aluminum, this effect is found to be consistent with reported low-frequency damping and elastic modulus changes that are associated with dislocations or grain boundaries. In the four heat-treatable alloys studied, an additional contribution to the nonlinear temperature dependence arises from the dissolution of precipitates at elevated temperatures. Irreversible velocity changes occur during the first heating, as a result of the recovery from work-hardening and heat treatments which were performed during the production of the material. Small hysteretic changes above ∼ 250 °C are correlated with the precipitation and dissolution of alloying elements. The activation energy for the hysteretic changes in Al(1.8% Si) is found to be 0.82 eV, which is consistent with precipitation limited by silicon diffusion along grain boundaries.

scholarly journals Temperature dependence of mechanical properties in ultrathin Au films with and without passivation

2008 ◽  
Vol 23 (9) ◽  
pp. 2406-2419 ◽  
Author(s):  
Patric A. Gruber ◽  
Sven Olliges ◽  
Eduard Arzt ◽  
Ralph Spolenak
Keyword(s):  
Mechanical Properties ◽  
Temperature Dependence ◽  
Elevated Temperatures ◽  
Bulk Material ◽  
Diffusional Creep ◽  
Strong Temperature Dependence ◽  
Metallic Films ◽  
Dislocation Glide ◽  
Thermally Activated ◽  
Passivation Layers

Temperature and film thickness are expected to have an influence on the mechanical properties of thin films. However, mechanical testing of ultrathin metallic films at elevated temperatures is difficult, and few experiments have been conducted to date. Here, we present a systematic study of the mechanical properties of 80–500-nm-thick polycrystalline Au films with and without SiNx passivation layers in the temperature range from 123 to 473 K. The films were tested by a novel synchrotron-based tensile testing technique. Pure Au films showed strong temperature dependence above 373 K, which may be explained by diffusional creep. In contrast, passivated samples appeared to deform by thermally activated dislocation glide. The observed activation energies for both mechanisms are considerably lower than those for the bulk material, indicating that concomitant stress relaxation mechanisms are more pronounced in the thin film geometry.

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