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Articles 1 - 14 of 14
Full-Text Articles in Physics
Accuracy And Limitations Of Localized Green’S Function Methods For Materials Science Applications, Duane D. Johnson, Andrei V. Smirnov
Accuracy And Limitations Of Localized Green’S Function Methods For Materials Science Applications, Duane D. Johnson, Andrei V. Smirnov
Duane D. Johnson
We compare screened real-space and reciprocal-space implementations of Korringa-Kohn-Rostoker electronic-structure method for their applicability to largescale problems requiring various levels of accuracy. We show that real-space calculations in metals can become impractical to describe energies. We suggest a combined r- and k-space scheme as the most efficient and flexible strategy for accurate energy calculations. Our hybrid code is suitable for (parallel) large-scale calculations involving complex, multicomponent systems. We also discuss how details of numerical procedures can affect accuracy of such calculations.
Classical Density Functional Theory Of Freezing In Simple Fluids: Numerically Induced False Solutions, M. Valera, F. J. Pinski, Duane D. Johnson
Classical Density Functional Theory Of Freezing In Simple Fluids: Numerically Induced False Solutions, M. Valera, F. J. Pinski, Duane D. Johnson
Duane D. Johnson
Density functional theory (DFT) has provided many insights into the freezing of simple fluids. Several analytical and numerical solution have shown that the DFT provides an accurate description of freezing of hard spheres and their mixtures. Compared to other techniques, numerical, grid-based algorithms for solving the DFT equations have more variational freedom and are capable of describing subtle behavior, as that seen in mixtures with multipeaked density profiles. However the grid-based approach is sensitive to the coarseness of the mesh employed. Here we summarize how the granularity of the mesh affects the freezing point within the DFT. For coarse meshes, …
Anomalous Barium Filling Fraction And N-Type Thermoelectric Performance Of Ba[Sub Y]Co[Sub 4]Sb[Sub 12]., L. Chen, T. Kawahara, X. Tang, T. Goto, T. Hirai, Jeffrey Dyck, W. Chen, C. Uher
Anomalous Barium Filling Fraction And N-Type Thermoelectric Performance Of Ba[Sub Y]Co[Sub 4]Sb[Sub 12]., L. Chen, T. Kawahara, X. Tang, T. Goto, T. Hirai, Jeffrey Dyck, W. Chen, C. Uher
Jeffrey Dyck
Barium-filled skutterudites BaCoSb with an anomalously large filling fraction of up to y=0.44 have been synthesized. The lattice parameters increase linearly with Ba content. Magnetic susceptibility data show that BaCoSb is paramagnetic, which implies that some of the Co atoms in BaCoSb have acquired a magnetic moment. The presence of the two different valence states of Co (Co3+ and Co2+) leads to the anomalously large barium filling fraction even without extra charge compensation. All samples show n-type conduction. The electrical conductivity increases with increasing the Ba filling fraction. The lattice thermal conductivity of BaCoSb is significantly depressed as compared to …
Single-Sided Noninvasive Inspection Of Multielement Sample Using Fan-Beam Multiplexed Compton Scatter Tomography, Matthew A. Lange
Single-Sided Noninvasive Inspection Of Multielement Sample Using Fan-Beam Multiplexed Compton Scatter Tomography, Matthew A. Lange
Theses and Dissertations
As aircraft age, corrosion forms upon unobservable surfaces, particularly at the junction of the sheet aluminum and the steel rivets used to attach the sheets to the airframe, degrading the aircraft s airworthiness. Previous research developed a noninvasive technique for the evaluation of the material composition of aluminum surfaces, utilizing the information encoded in the energy spectra of Compton-scattered gamma emissions. The spectra are gathered by a six-element, high purity germanium detector array. A, first principles, deterministic computer code is used to reconstruct a two-dimensional map of the electron density of aluminum samples. Previous efforts, to image pure aluminum samples, …
Time-Resolved Photoluminescence Of Inas/Gainsb Quantum Well Lasers, Michael R. Mckay
Time-Resolved Photoluminescence Of Inas/Gainsb Quantum Well Lasers, Michael R. Mckay
Theses and Dissertations
In the world of semiconductor photonic device fabrication, one important objective may be to extract as much light as possible from the device. In these devices, photons are created when electrons recombine with holes by transitioning from a high-energy state to a lower one. Unfortunately, electron-hole recombination does not always result in the formation of a photon. There are three basic types of recombination: the first results in the formation of a photon and is called radiative recombination; and the second and third, known as Shockley-Read-Hall and Auger recombination, result in the heating of the device and do not produce …
Spectral And Temporal Characterization Of High Temperature Events, William F. Bagby
Spectral And Temporal Characterization Of High Temperature Events, William F. Bagby
Theses and Dissertations
The remote observations of the temporal and spectral characteristics of the infrared (IR) emissions from exploding ordnance have been correlated with explosion conditions. A Bomem MR-154 Fourier Transform Interferometer with two detectors, InSb and HgCdTe, was used to record spectra in the 1.3 - 20 micrometers range. Data was collected at spectral resolutions of 16/cm and 4/cm, and temporal resolutions of 0.045 sand 0.123 5, respectively. The data files range in size from 900 Kilobytes to several Megabytes. These are reduced to 2-dimensional representations of temporal features that are less than 100 Kilobytes. The data analysis indicates the possibility of …
Use Of Quantum Mechanical Calculations To Investigate Small Silicon Carbide Clusters, Jean W. Henry
Use Of Quantum Mechanical Calculations To Investigate Small Silicon Carbide Clusters, Jean W. Henry
Theses and Dissertations
Density Functional Theory (DFT) method was employed to model silicon carbide small clusters. Comparing the DFT calculation results with experimental results that observed by using photoelectron spectroscopy (PES), DFT predicts the same structures that experiment observed. For electron affinity, DFT results are in good agreement with experimental results, the root mean square negative offset 0.1 eV found using medium size of basis set (cc-pVDZ+) calculation. DFT results for vibrational frequencies are in good agreement with experiment results; the root mean square error is 72.5 cm-1 wave number. 16 ground state structures of SimCn (m ≤ 4, …
Epitaxial Growth Of Pb(Zr0.2ti0.8)O3 On Si And Its Nanoscale Piezoelectric Properties, A. Lin, X. Hong, V. Wood, A. A. Verevkin, C. H. Ahn, R. A. Mckee, F. J. Walker, E. D. Specht
Epitaxial Growth Of Pb(Zr0.2ti0.8)O3 On Si And Its Nanoscale Piezoelectric Properties, A. Lin, X. Hong, V. Wood, A. A. Verevkin, C. H. Ahn, R. A. Mckee, F. J. Walker, E. D. Specht
Xia Hong Publications
We have demonstrated a route to epitaxial Pb(Zr0.2Ti0.8)O3 on (001) Si that exhibits a uniform piezoelectric response down to nanoscale levels through the utilization of an insulating, single-crystalline SrTiO3 transition layer. These structures, which were grown by a combination of molecular-beam epitaxy and off-axis magnetron sputtering, have a surface roughness of <5 Å, with piezoelectric microscopy measurements revealing a piezoelectric coefficient of ~50 pm/V that is switchable down to sub-100-nm dimensions.
Low Temperature Thermoelectric Properties Of Ni Doped N-Type Filled Skutterudites Ba0.3co4sb12 ., W. Chen, Jeffrey Dyck, C. Uher, L. Chen, X. Tang, T. Hirai
Low Temperature Thermoelectric Properties Of Ni Doped N-Type Filled Skutterudites Ba0.3co4sb12 ., W. Chen, Jeffrey Dyck, C. Uher, L. Chen, X. Tang, T. Hirai
Jeffrey Dyck
n-type Ba filled skutterudites doped with Ni, Ba0.3Ni xCo4-xSb12 with 0⩽x⩽0.2, have been synthesized and the Seebeck coefficient, thermal conductivity, electrical resistivity and Hall coefficient have been measured. ZT of 1.2 has been achieved at 800 K with x=0.05. The thermal conductivity data are fitted and the rattling effect of the Ba atoms is identified through a resonance scattering term. The Hall mobility is studied and a mixed scattering mechanism of acoustic phonons and ionized impurities based on a single, rigid band picture is presented. The role of Ni atoms in enhancing the thermoelectric performance is discussed
Multi-Filling Approach For The Improvement Of Thermoelectric Properties Of Skutterudites., L. Chen, X. Tang, T. Kawahara, Jeffrey Dyck
Multi-Filling Approach For The Improvement Of Thermoelectric Properties Of Skutterudites., L. Chen, X. Tang, T. Kawahara, Jeffrey Dyck
Jeffrey Dyck
Several skutterudite antimonides filled with atoms of different kinds, (Ba, M)yCo4Sb12 (M=Ce, La, Sr), have been synthesized by the combination of solid state reaction and melting methods. Thermal conductivity of (Ba,Sr)yCo4 Sb12 samples shows a behavior similar to that of BayCo4Sb12. Adding a small amount of Ce or La to the BayCo4Sb12 system is effective in further reducing the lattice thermal conductivity. The difference in the ionic radii of the two co-filler atoms is the most sensitive factor for scattering of phonons. The multi-filled (Ba, M)yCo4Sb12 (M=Sr, Ce, La) show lower Seebeck coefficients as compared to the single-filled BayCo 4Sb12 …
High-Temperature Thermoelectric Properties Of N-Type Baynixco4-Xsb12., X. Tang, L. Zhang, R. Yuan, L. Chen, T. Goto, T. Hirai, Jeffrey Dyck, W. Chen, C. Uher
High-Temperature Thermoelectric Properties Of N-Type Baynixco4-Xsb12., X. Tang, L. Zhang, R. Yuan, L. Chen, T. Goto, T. Hirai, Jeffrey Dyck, W. Chen, C. Uher
Jeffrey Dyck
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 …
Synthesis And High Temperature Thermoelectric Properties Of N-Type Baynixco4-Xsb12., X. Tang, L. Chen, T. Goto, Jeffrey Dyck
Synthesis And High Temperature Thermoelectric Properties Of N-Type Baynixco4-Xsb12., X. Tang, L. Chen, T. Goto, Jeffrey Dyck
Jeffrey Dyck
Single-phase filled skutterudite compounds BayNx Co4-xSb12 (x=0-0.1, y=0-0.4) were synthesized by a two-step solid state reaction. Effects of Ba filling fraction and Ni content on the thermoelectric properties of n-type Ba yNixCo4-xSb12 were investigated. Thermal conductivity decreased with increasing Ba filling fraction and temperature. When barium filling fraction (y) was fixed at 0.3, the thermal conductivity decreased with increasing Ni content, and reached a minimum value at about x=0.05. 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. A …
Thermoelectric Properties Of Yb-Filled And Sn-Compensated Skutterudites ., Jihui Yang, Gregory Meisner, Wei Chen, Jeffrey Dyck, Ctirad Uher
Thermoelectric Properties Of Yb-Filled And Sn-Compensated Skutterudites ., Jihui Yang, Gregory Meisner, Wei Chen, Jeffrey Dyck, Ctirad Uher
Jeffrey Dyck
The effect of alloying tin on the antimony site of ytterbium-filled skutterudites is examined. We performed measurements of Hall effect, electrical resistivity, Seebeck coefficient and thermal conductivity on the series Yb0.5Co4Sb12-x Snx, with x=0.5, 0.6, 0.8 and 0.83. We find that the substitution of tin does not alter the position of the Fermi level with respect to the conduction band of these heavily doped semiconducting samples, but rather it gives rise to a p-type band. Experimental data for x=0.83 can be understood in the context of a two-carrier electrical conduction. Thermal conductivity of these ytterbium-filled skutterudites is significantly suppressed with …
Transport And Magnetic Properties Of Co1-Xnixsb3 With X Less Than 0.01, Jeffrey Dyck, W. Chen, Y. Yang, G. Meisner, C. Uher
Transport And Magnetic Properties Of Co1-Xnixsb3 With X Less Than 0.01, Jeffrey Dyck, W. Chen, Y. Yang, G. Meisner, C. Uher
Jeffrey Dyck
The filled skutterudite compounds based on the binary skutterudite CoSb3 are currently being investigated for their potential application as thermoelectric materials. One route to optimization of these compounds is by doping on the Co site. An obvious candidate for an n-type dopant is Ni, because it has one more electron in its valence shell than Co. We present electrical resistivity, thermopower, Hall effect and magnetic susceptibility measurements on polycrystalline, n-type Co1-xNixSb3 with x less than 0.01. A model which takes into account conduction of electrons residing in the conduction band in addition to hopping conduction within an impurity "band" formed …