bluuebunny/crossref_metadata_2025_split huggingface dataset:
Insights into Radiation Tolerance of Ceramics from Large Scale Molecular Dynamics Simulations
Authors: Devanathan Ram , Weber William J. 
Published: April 2011

AbstractRadiation tolerant ceramics are needed to advance the utilization of nuclear energy to meet rising global energy demand. They have potential to meet the demanding radiation environments in applications as nuclear fuel and waste forms. Their discovery and development are hampered by a lack of fundamental understanding of the physics underlying radiation tolerance of ceramics. Several theories have been advanced in the literature based on structure, radius ratio of cations and ionicity or covalency of bonds. Most of these theories focus on defect production and accumulation processes only, but neglect in-cascade and thermal annihilation of defects. We have performed large scale molecular dynamics simulations of 30 keV U and Zr recoils in zircon (ZrSiO4), zirconia (ZrO2) and yttria-stabilized zirconia (YSZ) to understand the atomic-level mechanisms that contribute to radiation tolerance, particularly fast annihilation processes. Zircon is amorphized by irradiation, while zirconia and YSZ do not undergo radiation-induced amorphization. Our results reveal that dynamic defect annihilation is very effective at controlling defect accumulation in radiation tolerant materials. Based on our results, we will discuss a strategy for improving the radiation tolerance of ceramics.
Study on Copper Precipitation under Electron Irradiation in FeCu Model Alloys by Using Vickers Hardness Measurements
Authors: Nakagawa Shou , Hori Fuminobu , Ohno Hirotaka , Ishikawa Norito , Oshima Ryuichiro , Kitagawa Michiharu , Iwase Akihiro 
Published: April 2011

AbstractThree kinds of Fe-based model alloys, Fe-0.02wt%Cu, Fe-0.6wt%Cu, and Fe-1.2wt%Cu were irradiated with 2MeV electrons at 250°C. After the irradiation, the hardness was measured by using a micro Vickers hardness tester at room temperature. It was found that the hardness change by electron irradiation is proportional to the product of the copper concentration and the square root of electron fluence. The result is discussed in terms of the dispersion strengthening by Cu precipitates.
Modeling and Simulation of Thermophysical Properties of Minor Actinides-Containing Oxide Fuels
Authors: Katayama Masahito , Adachi Jun , Kurosaki Ken , Uno Masayoshi , Miwa Shuhei , Osaka Masahiko , Tanaka Kenya , Yamanaka Shinsuke 
Published: April 2011

AbstractThe molecular dynamics (MD) calculation was performed for minor actinide (MA: Np and Am)-containing mixed oxide (MOX) fuels, U0.7-xPu0.3MAxO2, in the temperature range from 300 to around 2500 K to evaluate the thermal expansion, heat capacity, and thermal conductivity. The MD results showed that the calculated heat capacity and thermal conductivity were similar in all the composition ranges, indicating that MA scarcely affected the thermal properties of the MOX fuel in the perfect crystal system.
Study of Fission and High-burnup Induced Restructuring of Nuclear Fuel Ceramics - Applying Computer Science to Investigate Kinetic Process
Authors: Kinoshita Motoyasu , Chen Ying , Kaneta Yasunori , Geng Hua Yun , Iwasawa Misako , Ohnuma Toshiharu , Ichinomiya Takashi , Nishiura Yasumasa , Itakura Mitsuhiro , Nakamura Jiniichi , Misoo Kiyotaka , Suzuki Soichiro , Matzke Hans J 
Published: April 2011

AbstractTo improve understanding of radiation damage and recovery process, especially under condition of high energy and high fluence irradiation, is currently studied at the new cross-over project (NXO). Most severe irradiation is realized by fission fragments in nuclear fuel. A guiding experiment is taken from experience in power generating Light Water Reactor (LWR) fuel. At high burnup around 7%FIMA, fuel ceramics do have restructuring of the grain sub-division where diameter of grains change down to 50 to 200 nm. The NXO investigates the process mechanism crossing over research activities of universities, national and private laboratories. Simulation studies are being performed to find principal and triggering processes, using accelerator irradiation and computational calculations. Accelerator irradiation partly succeeded to reproduce the process outside of the fission reactor using simulation material of CeO2. High resolution TEM observations, comparing microstructure changes of high burnup reactor fuel and the simulated material, shows that principal process is polygonization and indicates that Oxygen defects and planar structures, of different scales, have key role on the kinetics. Basic research works of computing science, including first principle calculations, molecular dynamics, Monte-Carlo, and meso-scale cellular automata modeling are underway.Framework of computational study is based on understanding of the repeat of passing of fission-fragment tracks, which provide overheating and quenching cycles in time domain. It throws local atoms into higher energy quasi-stable placement and configurations. Extensive experimental observations, previously obtained and presently gained by accelerator irradiations, enable the analyses to focus into key configurations in search of the target process. Stability of planar precipitation of Xenon atomson [111] plane of the fluorite structure were demonstrated by molecular dynamics calculation. Complex kinetic processes, including stability and collective behavior, of interstitial Oxygen atoms are investigated by first principle calculations, molecular dynamics and Monte-Carlo studies.Statistical irradiation-dynamics, for studying repeated energy-deposit cycles, may enable to draw kinetic phase diagrams. Discussions were made to have statistical counting of possible repeated traces, in relevant narrowed “investigation range” defined in time domain, configuration space and local energy.
Thermal Properties of Simulated High Burn up Nitride Fuels and Nitride ADS Targets
Authors: Uno Masayoshi , Kurosaki Ken , Yamanaka Shinsuke , Minato Kazuo 
Published: April 2011

AbstractWe made various nitride fuels containing simulated FP elements and evaluated the effect of these FP elements on the properties of the nitrides. For Uranium Neodymium nitride solid solution the lattice parameter increased with Nd content, thermal expansion coefficient did not change and thermal conductivity decreased with Nd content. The thermal expansion for Pd containing UN, where Pd precipitated as UPd3 in the grain boundaries of UN, was nearly the same as that of UN and the thermal conductivity for Pd containing in the UN matrix decreased with Pd content. For Mo containing UN Mo precipitated as Mo metal isotropically. Both the thermal expansion and thermal conductivity did not vary with Mo content This might result from the low Mo contents at these simulated burnups.
The Study of Solvothermal Synthesis of Nano-Engineered CoSb3 Skutterudite Thermoelectric Materials
Authors: Ji Xiaohua , He Jian , Alboni Paola N. , Tritt Terry M. , Kolis Joseph W. 
Published: April 2011

AbstractNanostructured materials have been shown to enhance phonon scattering and improve the figure of merit of thermoelectric materials. Solvothermal syntheses of nano-engineered CoSb3 skutterudite have been studied in the present work in which CoCl2 and SbCl3 were used as precursors and NaBH4 as a reductant. Elemental, structural and morphology characterization techniques including: XRD, SEM, TEM and EDAX were used to identify and characterize the products. NaBH4 was found to be a necessary factor in forming cobalt antimonide. It was detected the products' phase transited from Sb2Co to CoSb3 in conjunction with the amount increase of NaBH4. The change of synthesis time and temperature contributed little on the products' phases under the present experimental routes. Single-phased CoSb3 skutterudites was obtained from the solvothermal syntheses combined with an acid wash. The as-prepared CoSb3 powders consist of irregular nanoparticles with 15∼20 nm in size. A possible chemical mechanism was also discussed.
Oxide Thermoelectrics
Authors: Singh David Joseph 
Published: April 2011

AbstractThermoelectricity in oxides, especially NaxCoO2 and related materials, is discussed from the point of view of first principles calculations and Boltzmann transport theory. The electronic structure of this material is exceptional in that it has a combination of very narrow bands and strong hybridization between metal d states and ligand p states. As shown within the framework of conventional Boltzmann transport theory, this leads to high Seebeck coefficients even at metallic carrier densities. This suggests a strategy of searching for other narrow band oxides that can be doped metallic with mobile carriers. Some possible avenues for finding such materials are suggested.
Investigation of Cubic PbS/AgSbS2 System for Thermoelectric Applications
Authors: Todorov Iliya , Chung Duck-Young , Kanatzidis Mercouri 
Published: April 2011

AbstractInvestigation of a family of bulk cubic compounds with general formula AgPbmMS2+m (M = Sb, Bi) is reported. These PbS-based cubic structured quaternary systems combine a set of desirable features for efficient ZT thermoelectric materials for solar thermal power generation. AgPbmMS2+m (M = Sb, Bi) possess an average NaCl structure (Fm-3m symmetry), high melting point (991 - 1095 °C for M = Sb; 865 - 1091 °C for M = Bi), relatively wide energy gap (0.7 > Eg (eV) > 0.39 for both Sb and Bi). The systematic variation of lattice parameters, energy gap and melting point is reported. Preliminary charge transport properties are reported along with variable temperature thermal conductivity data of selected members.
High-Temperature Thermoelectric Properties of Pb1-xSnxTe:In
Authors: Jovovic Vladimir , Thiagarajan Suraj Joottu , Heremans Joseph P. , Khokhlov Dmitry , Komissarova Tanya , Nicorici Andrei 
Published: April 2011

AbstractIndium in Pb1-xSnxTe alloys forms a resonant energy level in the conduction or valence bands, depending on x. In this study we investigate temperature dependence of the In level from 80 to 400K, complementing our previous work at 80 K. Measurements of electrical resistivity, thermopower, Hall and transverse Nernst-Ettinghausen effect are used to assess carrier mobility, Fermi level and scattering coefficient. Measurements are performed on a set of p and n type Pb1-xSnxTe:In with 0 < x < 30 at% and In up to 3 at%. We show that with increasing temperature the Fermi level crosses into the gap. It had been suggested theoretically that hybridization of the In level with one band at the Fermi level could have had a positive effect on the thermoelectric properties of materials, but the present results illustrate the need for temperature-dependent modeling and experimentation.
N-type Lead-Chalcogenide Thermoelectric Materials Alloyed with Tin
Authors: Koenig Jan , Jacquot Alexandre , Boettner Harald 
Published: April 2011

AbstractN-type conduction was observed in epitaxial Pb1-xSnxSe and Pb1-xSnxTe thin films grown by MBE with an increasing charge carrier concentration as well as an increasing thermopower value related to an increasing tin content reaching up to 12at%. The lattice thermal conductivity decreases as expected due to alloy scattering but the carrier mobility is almost stable. All these effects increase strongly the thermoelectric properties of Pb1-xSnxSe and Pb1-xSnxTe. The n-type conduction arises from a metal excess in the stoichiometry range. The same type of conduction has also been found in bulk samples. Bulk single crystals of Pb1-xSnxSe and Pb1-xSnxTe are grown by the unseeded vapor growth technique. A rather constant mobility and a decreasing thermal conductivity with increasing tin content are measured in the n-type bulk samples. A figure of merit of ZT=0.9 was measured at 325°C for a Pb0,965Sn0,035Se sample with a carrier concentration of about 9.3E18 cm-3, i.e. already better than known n-type PbTe-based materials for this temperature range.
Silicon and Germanium Network Polyhedra viewed from Soft X-ray Spectroscopy
Authors: Tang Jun , Rachi Takeshi , Avila Marcos A , Takabatake Toshiro , Guo FagZhum , Kobayashi Keisuke , Akai Koji , Tanigaki Katsumi 
Published: April 2011

AbstractThe electronic states of Ba8Ga16Ge30 and Sr8Ga16Ge30 are studied by soft x-ray photoelectron spectroscopy (XPS) at a high-energy facility. In Ba8Ga16Ge30, three bands are resolved in the valence band region. Resonance experiments together with theoretical calculations show that the three band structures in the valence band are mainly constructed by the Ge/Ga 4s and 4p wave functions with little contributions of Ba 5s, 5p and 5d. The valence band of Sr8Ga16Ge30 shows a similar feature to that of Ba8Ga16Ge30. It is clearly shown that the atomic orbitals of Ba and Sr make little hybridization with the orbitals made by the framework polyhedra. This provides the understanding of the thermoelectricity in clathrates, and assists the design in high performance thermoelectric materials in this family.
Synthesis and Characterization of Inorganic Clathrate-II Materials
Authors: Beekman Matt , Nolas George S. 
Published: April 2011

AbstractPreliminary results from an investigation into the synthesis and characterization of silicon and germanium type II clathrates are reported. A series of NaxSi136 (0 < x < 24) clathrates was synthesized and characterized by powder X-ray diffraction and Rietveld analysis. The NaxSi136 lattice parameters are observed to first decrease, then increase with increasing Na content, indicating a non-monotonic structural response to Na filling. New type II Ge clathrate compositions Cs8Na16MyGe136-y (M = Cu, In) utilizing framework substitution are reported. Electrical transport measurements on a Cu substituted specimen indicate framework substitution modifies the transport properties of these materials. The potential type II clathrate phases possess for thermoelectric applications is discussed.
Thermoelectric Properties of InxCo4-yNiySb12 Skutterudite Compounds
Authors: Da Ros Veronique , Leszczynski Juliusz , Lenoir Bertrand , Dauscher Anne , Candolfi Christophe , Masschelein Philippe , Bellouard Christine , Stiewe Christian , Mueller Eckard , Hejtmanek Jiri 
Published: April 2011

AbstractThe preparation of partially filled n-type InxCo4Sb12 skutterudite compounds has been recently reported. The results were particularly promising, the materials exhibiting a ZT value far higher than one at moderated temperature. In this paper, we propose to investigate another way to tune the electrical and thermal properties by substituting Co atoms by Ni atoms in InxCo4Sb12. InxCo4-yNiySb12 polycrystalline samples have been prepared by a conventional metallurgical route. Structural analyses have been carried out by X-ray diffraction. The chemical composition and micro-homogeneity have been checked by electron probe microanalysis. Measurements of the electrical resistivity, thermoelectric power and thermal conductivity have been performed between 300 and 800 K. The influence of the presence of Ni on the thermoelectric properties of InxCo4Sb12 compounds is presented and discussed.
Crystal Growth of Mg2Si by the Vertical Bridgman Method and the Doping Effect of Bi and Al on Thermoelectric Characteristics
Authors: Fukano Masataka , Iida Tsutomu , Makino Kenichiro , Akasaka Masayasu , Oguni Yohei , Takanashi Yoshifumi 
Published: April 2011

AbstractMagnesium silicide (Mg2Si) has been regarded as a candidate for advanced thermoelectric materials which is used in the temperature ranging from 500 to 800 K correspond to that of vehicle exhaust emission. Besides, Mg2Si has benefits such as abundance of constituent element of Mg2Si in the earth's crust and it's non-toxicity substances compared with other thermoelectric materials that operate in the conversion temperature range such as PbTe and CoSb3. The efficiency of a thermoelectric device is characterized by the dimensionless figure of merit, ZT=S2ãT/Û, of its constituent thermoelectric material where S is the Seebeck coefficient, ã is the electrical conductivity, Û is the thermal conductivity, and T is the absolute temperature. For thermoelectric device operation, the use of a material with ZT more than unity is needed to realize a conversion efficiency of ∼10 %. The optimization of doping careers in Mg2Si is required in order to realize unity of ZT. In that way, we have grown Mg2Si crystals along with doping elements of Bi and Al using vertical Bridgman method.Mg (99.99 %) and Si (99.99999 %) with a stoichiometric Mg : Si ratio of 67 : 33 were mixed congruently and melt into Mg2Si. Prior to the growth, Bi (99.999 %) powder at the ratio from 0.5 to 3 at % for Mg2Si and the pre-synthesized polycrystalline Mg2Si powder were mixed, and Mg2Si crystals were grown at a rate of 3 mm/h by vertical Bridgman method. Grown samples were characterized by x-ray diffraction (XRD) patterns and electron-prove microanalysis (EPMA), and the results indicated that Mg2Si crystals were reproductively grown due to use of polycrystalline Mg2Si as a source material of growth. Hall carrier concentrations were evaluated at room temperature. The electrical conductivity, the Seebeck coefficient, and the thermal conductivity were estimated in the temperature range from RT to 850 K. The grown crystals exhibited n-type conductivity in undoped and all Bi doped conditions. All the Bi doped crystals showed high electrical conductivity and high carrier concentration compared with that of the undoped crystal. On the other hand, the thermal conductivity was lowered in the proportion of the amount of Bi. Consequently, the thermal conductivity for the crystal that was Bi doped at 3 at % was 0.021 W/cmK at 842K, and its ZT reached 0.99 at 842 K, which is near the unity of ZT that is regarded as a standard of practical use for thermoelectric materials. The solid solubility limit of Bi to Mg2Si was assumed to be around 3 at % from our findings, and thus Al was codoped besides Bi in order further to improve the thermoelectric properties. We will discuss the results, additionally.
Doping Characteristics of Silver in Mg2Si1-xGex Prepared by Plasma Activated Sintering
Authors: Nemoto Takashi , Sato Junichi , Iida Tsutomu , Akasaka Masayasu , Matsumoto Atsunobu , Nakajima Tadao , Nishio Keishi , Takanashi Yoshifumi 
Published: April 2011

AbstractSilver (Ag) doped Mg2Si1-xGex (x=0.1 to 0.4) samples were fabricated using a plasma activated sintering (PAS) method. The doping concentration of Ag was varied from 1 to 5 at.%. Undoped Mg2Si1-xGex exhibits n-type conductivity due to residual impurities in the Mg source material used and unintentionally process-induced impurities. The observed unstable behavior of the Seebeck coefficient of Ag-doped p-type Mg2Si1-xGex (x ≤ 0.3) in the region of 550 to 650 K, exhibiting a considerable drop in the value and occasional conduction type conversion, was correlated with the specific contaminants. For x∼0.4, the observed Seebeck coefficient varied from 0.2 mV/K at 823 K to 0.4 mV/K at room temperature, with no remarkable drop in the value with increasing temperature. An estimated ZT value of 5 at.% Ag doped Mg2Si0.6Ge0.4 was 0.18 at 844 K. It was found that both specific residual impurities and process-induced impurities affected the characteristics of the Seebeck coefficient of Mg2Si1-xGex.
Improvement of Thermoelectric Properties of p- and n-types Oxide Thick Films Fabricated by Electrophoretic Deposition
Authors: Sakurai Masayuki , Horii Shigeru , Funahashi Ryoji , Uchikoshi Tetsuo , Suzuki Tohru , Sakka Yoshio , Ogino Hiraku , Shimoyama Jun-ichi , Kishio Kohji 
Published: April 2011

AbstractWe report thermoelectric (TE) properties of mono-layer thick films of p-type [Ca2CoO3-δ]0.62CoO2 (Ca349) and n-type compounds of Ca0.9La0.1MnO3 (Mn113) and LaNi0.98Mo0.02O3 (Ni113) for the improvement of TE performance in multi-layered TE modules. In the case of magnetically aligned Ca349 film, the improvement of TE properties due to the reduction of resistivity (ρ) was achieved by optimization of hot-pressing temperature and ρ was sensitive to relative density of the Ca349 layer. For the decrease in ρ of the n-type layers, two different approaches, the choice of Ni113 as a n-type compound and usage of fine powders of Mn113, were attempted. Both approaches were effective for reducing ρ even in the sintering at ∼900°C.
Power and Efficiency Calculation and Evaluation of Material Properties in Thermoelectric Power Generators
Authors: Zorbas Konstantinos , Hatzikraniotis Euripides , Paraskevopoulos Konstantinos M 
Published: April 2011

AbstractThermoelectric elements convert a part of thermal power into electrical, developing the Seebeck effect. A number of thermoelectric elements can be connected electrically in parallel and/or in series shaping a thermoelectric generator (TEG) device. The generator efficiency, η, is determined by comparing the amount of electricity produced (PTEG) to the total amount of heat induced (QH). The possible use of such a device for the recovery of wasted heat can considerably help the world effort for energy savings and the reduction of greenhouse gases.A measuring system and a modeling approach which takes into account the thermal contact resistances have been developed, allowing the characterization of TEG devices under various loads and temperature gradients and thus, the evaluation of material properties. The model was applied on investigating the expected gained power and efficiency, at different places of the exhaust pipe of an intermediate size car with the use of conventional thermoelectric elements. Furthermore, the reliability of a TEG module was examined and the repercussion on fuel consumption is discussed.
Enhanced Cooling in Doped Semiconductors Due to Nonlinear Peltier Effect
Authors: Zebarjadi Mona , Esfarjani Keivan , Shakouri Ali 
Published: April 2011

AbstractThermoelectric coefficients become a function of the applied field and temperature gradient if the latter become large enough. So in analyzing device performance in this regime accurately, it is important to include the non-linear terms. Non-linearity is a consequence of electron heating. For low doping concentrations, nonlinearity can happen at low currents. We will show that at room temperature in InGaAs it starts at practical currents on the order of 105 A/cm2. At low temperatures the Peltier coefficient goes to zero. However, its nonlinear term does not change as much. Since the nonlinear heat current goes with the third power of current, there is a chance that in some cases it can overcome the joule heating. We will show that at T=77K the cooling power can be enhanced by a factor of seven compared to room temperature. Nonlinearity of the Seebeck coefficient becomes an important factor when high temperature gradients are applied on nanoscale samples, and can lead to enhanced power generation
Synthesis and thermoelectric properties of antifluorite materials
Authors: Lin Xiunu Sophie , Wang Dongli , Beekman Matthew , Nolas George 
Published: April 2011

AbstractThe compounds Mg2X (where X=Si, Ge, Sn) crystallize in the antifluorite structure. They possess properties that are similar to that of the group IV elemental semiconductors thus they have long been recognized as good candidates for thermoelectric applications. In addition, their properties can be readily tuned by doping or alloying. However, optimal performance of these materials requires continued investigation. We present low-temperature transport properties measurements of Sb doped Mg2X. Structure-property relationships are reported while their thermoelectric properties are investigated systematically in order to elucidate their potential as thermoelectric materials.