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Self-diffusion of Pb210 and Cl36 in Molten PbCl2-KCl Mixtures in the Region of the Compound 2PbCl2-KCl

Description: The specific goal of the investigation was the measurement, as a function of temperature, of the self-diffusion coefficients of Pb210 and Cl36 in PbCl2-KCl compositions in the region of the first compound, and to calculate from these data the activation energy necessary for the diffusion of these ions.
Date: June 1960
Creator: Tidwell, Troy Haskell
Partner: UNT Libraries

Self-Diffusion Along Step-Bottoms on Pt(111)

Description: First-principles total energies of periodic vicinals are used to estimate barriers for Pt-adatom diffusion along straight and kinked steps on Pt(111), and around a corner where straight steps intersect. In all cases studied, hopping diffusion has a lower barrier than concerted substitution. In conflict with simulations of dendritic Pt island formation on Pt(111), hopping from a corner site to a step whose riser is a (111)-micro facet is predicted to be more facile than to one whose riser is a (100).
Date: April 5, 1999
Creator: Feibelman, P.J.
Partner: UNT Libraries Government Documents Department

Ordering of Self-Diffusion Barrier Energies on Pt(110)-1x2

Description: Bond-counting arguments, supported by ab-initio calculations, predict a lower barrier for "leapfrog" diffusion of Pt addimers on Pt(llO)-lx2 than for adatom dif- fusion or addimer dissociation. This conflicts with experiment, possibly signaling contaminant influence.
Date: June 1, 1999
Creator: Feibelman, Peter J.
Partner: UNT Libraries Government Documents Department

Exp6-polar thermodynamics of dense supercritical water

Description: We introduce a simple polar fluid model for the thermodynamics of dense supercritical water based on a Buckingham (exp-6) core and point dipole representation of the water molecule. The proposed exp6-polar thermodynamics, based on ideas originally applied to dipolar hard spheres, performs very well when tested against molecular dynamics simulations. Comparisons of the model predictions with experimental data available for supercritical water yield excellent agreement for the shock Hugoniot, isotherms and sound speeds, and are also quite good for the self-diffusion constant and relative dielectric constant. We expect the present approach to be also useful for other small polar molecules and their mixtures.
Date: December 13, 2007
Creator: Bastea, S & Fried, L E
Partner: UNT Libraries Government Documents Department

Isomorphic classical molecular dynamics model for an excess electronin a supercritical fluid

Description: Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path integral statistics through the use of analytical continuation techniques. At low fluid densities, the RPMD model substantially underestimates the contribution of delocalized states to the dynamics of the excess electron. However, with increasing solvent density, the RPMD model improves, nearly satisfying analytical continuation constraints at densities approaching those of typical liquids. In the high density regime, quantum dispersion substantially decreases the self-diffusion of the solvated electron. In this regime where the dynamics of the electron is strongly coupled to the dynamics of the atoms in the fluid, trajectories that can reveal diffusive motion of the electron are long in comparison to {beta}{h_bar}.
Date: August 4, 2008
Creator: Miller III, Thomas F.
Partner: UNT Libraries Government Documents Department

Decoupling of self-diffusion and structural relaxation during afragile-to-strong cross-over in a kinetically constrained latticegas

Description: We present an interpolated kinetically constrained lattice gas model which exhibits a transition from fragile to strong supercooled liquid behavior. We find non-monotonic decoupling that is due to this crossover and is seen in experiment.
Date: January 30, 2005
Creator: Pan, Albert C.; Garrahan, Juan P. & Chandler, David
Partner: UNT Libraries Government Documents Department

Linearized Semiclassical Initial Value Time Correlation FunctionsUsing the Thermal Gaussian Approximation: Applications to Condensed PhaseSystems

Description: The linearized approximation to the semiclassical initial value representation (LSC-IVR) has been used together with the thermal Gaussian approximation (TGA) (TGA/LSC-IVR) to simulate quantum dynamical effects in realistic models of two condensed phase systems. This represents the first study of dynamical properties of the Ne13 Lennard-Jones (LJ) cluster in its liquid-solid phase transition region (temperature from 4 K to 14 K). Calculation of the force autocorrelation function shows considerable differences from that given by classical mechanics, namely that the cluster is much more mobile (liquid-like) than in the classical case. Liquid para-hydrogen at two thermodynamic state points (25 K and 14 K under nearly zero external pressure) has also been studied. The momentum autocorrelation function obtained from the TGA/LSC-IVR approach shows very good agreement with recent accurate path integral Monte Carlo (PIMC) results at 25 K. The self-diffusion constants calculated by the TGA/LSC-IVR are in reasonable agreement with those from experiment and from other theoretical calculations. These applications demonstrate the TGA/LSC-IVR to be a practical and versatile method for quantum dynamics simulations of condensed phase systems.
Date: July 10, 2007
Creator: Liu, Jian & Miller, William H.
Partner: UNT Libraries Government Documents Department

Diffusion of Ca and Mg in Calcite

Description: The self-diffusion of Ca and the tracer diffusion of Mg in calcite have been experimentally measured using isotopic tracers of {sup 25}Mg and {sup 44}Ca. Natural single crystals of calcite were coated with a thermally-sputtered oxide thin film and then annealed in a CO{sub 2} gas at one atmosphere total pressure and temperatures from 550 to 800 C. Diffusion coefficient values were derived from the depth profiles obtained by ion microprobe analysis. The resultant activation energies for Mg tracer diffusion and Ca self-diffusion are respectively: E{sub a}(Mg) = 284 {+-} 74 kJ/mol and E{sub a}(Ca) = 271 {+-} 80 kJ/mol. For the temperature ranges in these experiments, the diffusion of Mg is faster than Ca. The results are generally consistent in magnitude with divalent cation diffusion rates obtained in previous studies and provide a means of interpreting the thermal histories of carbonate minerals, the mechanism of dolomitization, and other diffusion-controlled processes. The results indicate that cation diffusion in calcite is relatively slow and cations are the rate-limiting diffusing species for the deformation of calcite and carbonate rocks. Application of the calcite-dolomite geothermometer to metamorphic assemblages will be constrained by cation diffusion and cooling rates. The direct measurement of Mg tracer diffusion in calcite indicates that dolomitization is unlikely to be accomplished by Mg diffusion in the solid state but by a recrystallization process.
Date: February 10, 1999
Creator: Cygan, R.T. & Fisler, D.K.
Partner: UNT Libraries Government Documents Department

Gallium self-diffusion in gallium arsenide: A study using isotope heterostructures

Description: Ga self-diffusion was studied with secondary-ion mass spectroscopy in {sup 69}GaAs/{sup 71}GaAs isotope heterostructures grown by molecular beam epitaxy on GaAs substrates. Results show that the Ga self- diffusion coefficient in intrinsic GaAs can be described accurately with D = (43{+-}25 cm{sup 2}s{sup -1})exp(-4.24{+-}0.06 eV/k{sub B}T) over 6 orders of magnitude between 800 and 1225 C under As-rich condition. Experimental results combined with theoretical calculations strongly suggest Ga vacancy being the dominant native defect controlling the diffusion. No significant doping effects were observed in samples where the substrates were doped with Te up to 4x10{sup 17}cm{sup -3} or Zn up to 1x10{sup 19}cm{sup -3}.
Date: September 1, 1996
Creator: Wang, Lei; Hsu, L.; Haller, E.E.; Erickson, J.W.; Fischer, A.; Eberl, K. et al.
Partner: UNT Libraries Government Documents Department

Surfactant-Modified Diffusion on Transition-Metal Surfaces

Description: Wanting to convert surface impurities from a nuisance to a systematically applicable nano-fabrication tool, we have sought to understand how such impurities affect self-diffusion on transition-metal surfaces. Our field-ion microscope experiments reveal that in the presence of surface hydrogen, self-diffusion on Rh(100) is promoted, while on Pt(100), not only is it inhibited, but its mechanism changes. First-principles calculations aimed at learning how oxygen fosters perfect layerwise growth on a growing Pt(111) crystal contradict the idea in the literature that it does so by directly promoting transport over Pt island boundaries. The discovery that its real effect is to burn off adventitious adsorbed carbon monoxide demonstrates the predictive value of state-of-the-art calculation methods.
Date: December 1, 1999
Creator: FEIBELMAN,PETER J. & KELLOGG,GARY LEE
Partner: UNT Libraries Government Documents Department

An atomic view of cluster diffusion on metal surfaces

Description: Field ion microscopy show a strong correlation between mobility and shape of small clusters on fcc(100) metal surfaces. For self-diffusion on Rh(100) this correlation lead to an oscillatory behavior in the activation energy of surface diffusion as a function of cluster size. Comparison of measured activation energies to theory indicate that the mechanism of cluster diffusion involves individual displacements of edge atoms (ie, perimeter diffusion). Rate-determining step in migration of clusters is partial detachment of one of the perimeter atoms. Relative ease of adatom motion along straight edges of stationary clusters also permits measurements of diffusion barriers at steps, which can be useful in interpretation of fractal vs compact island growth on fcc metal surfaces.
Date: June 1, 1996
Creator: Kellogg, G.L.
Partner: UNT Libraries Government Documents Department

Surfactant-modified diffusion on transition-metal surfaces (reprinted with the addition of the appendices)

Description: Wanting to convert surface impurities from a nuisance to a systematically applicable nano-fabrication tool, the authors have sought to understand how such impurities affect self-diffusion on transition-metal surfaces. Their field-ion microscope experiments reveal that in the presence of surface hydrogen, self-diffusion on Rh(100) is promoted, while on Pt(100), not only is it inhibited, but its mechanism changes. First-principles calculations aimed at learning how oxygen fosters perfect layerwise growth on a growing Pt(111) crystal contradict the idea in the literature that it does so by directly promoting transport over Pt island boundaries. The discovery that its real effect is to burn off adventitious adsorbed carbon monoxide demonstrates the predictive value of state-of-the-art calculation methods.
Date: March 1, 2000
Creator: FEIBELMAN,PETER J. & KELLOGG,GARY LEE
Partner: UNT Libraries Government Documents Department

Dopant and self-diffusion in extrinsic n-type silicon isotopically controlled heterostructures

Description: We present experimental results of dopant- and self-diffusion in extrinsic silicon doped with As. Multilayers of isotopically controlled {sup 28}Si and natural silicon enable simultaneous analysis of {sup 30}Si diffusion into the {sup 28}Si enriched layers and dopant diffusion throughout the multilayer structure. In order to suppress transient enhanced self- and dopant diffusion caused by ion implantation, we adopted a special approach to dopant introduction. First, an amorphous 250-nm thick Si layer was deposited on top of the Si isotope heterostructure. Then the dopant ions were implanted to a depth such that all the radiation damage resided inside this amorphous cap layer. These samples were annealed for various times and temperatures to study the impact of As diffusion and doping on Si self-diffusion. The Si self-diffusion coefficient and the dopant diffusivity for various extrinsic n-type conditions were determined over a wide temperature range. We observed increased diffusivities that we attribute to the increase in the concentration of the native defect promoting the diffusion.
Date: April 1, 2002
Creator: Silvestri, Hughes H.; Sharp, Ian D.; Bracht, Hartmut A.; Nicols, Sam P.; Beeman, Jeff W.; Hansen, John et al.
Partner: UNT Libraries Government Documents Department

Simultaneous phosphorus and Si self-diffusion in extrinsic, isotopically controlled silicon heterostructures

Description: We present experimental results of impurity and self-diffusion in an isotopically controlled silicon heterostructure extrinsically doped with phosphorus. As a consequence of extrinsic doping, the concentration of singly negatively charged native defects is enhanced and the role of these native defect charge states in the simultaneous phosphorus and Si self-diffusion can be determined. Multilayers of isotopically controlled {sup 28}Si and natural silicon enable simultaneous analysis of {sup 30}Si self-diffusion into the {sup 28}Si enriched layers and phosphorus diffusion throughout the multilayer structure. An amorphous 260 nm thick Si cap layer was deposited on top of the Si isotope heterostructure. The phosphorus ions were implanted to a depth such that all the radiation damage resided inside this amorphous cap layer, preventing the generation of excess native defects and enabling the determination of the Si self-diffusion coefficient and the phosphorus diffusivity under equilibrium conditions. These samples were annealed at temperatures between 950 and 1100 C to study the diffusion. Detailed analysis of the diffusion process was performed on the basis of a P diffusion model which involves neutral and positively charged mobile P species and neutral and singly negatively charged self-interstitial.
Date: April 22, 2003
Creator: Silvestri, Hughes H.; Bracht, Hartmut A.; Sharp, Ian D.; Hansen, John; Nylandsted-Larsen, Arne & Haller, Eugene E.
Partner: UNT Libraries Government Documents Department

Analytical and numerical modeling of surface morphologies in thin films

Description: Experimental studies have show that strains due to thermal expansion mismatch between a film and its substrate can produce very large stresses in the film that can lead to the formation of holes and hillocks. Based on a phenomenological description of the evolution of a solid surface under both capillary and stress driving forces and for surface and grain boundary self-diffusion, this article provides analytical and numerical solutions for surface profiles of model geometries in polycrystalline thin films. Results can explain a variety of surface morphologies commonly observed experimentally and are discussed to give some practical insights on how to control the growth of holes and hillocks in thin films.
Date: May 1995
Creator: Genin, F. Y.
Partner: UNT Libraries Government Documents Department

Self- and zinc diffusion in gallium antimonide

Description: The technological age has in large part been driven by the applications of semiconductors, and most notably by silicon. Our lives have been thoroughly changed by devices using the broad range of semiconductor technology developed over the past forty years. Much of the technological development has its foundation in research carried out on the different semiconductors whose properties can be exploited to make transistors, lasers, and many other devices. While the technological focus has largely been on silicon, many other semiconductor systems have applications in industry and offer formidable academic challenges. Diffusion studies belong to the most basic studies in semiconductors, important from both an application as well as research standpoint. Diffusion processes govern the junctions formed for device applications. As the device dimensions are decreased and the dopant concentrations increased, keeping pace with Moore's Law, a deeper understanding of diffusion is necessary to establish and maintain the sharp dopant profiles engineered for optimal device performance. From an academic viewpoint, diffusion in semiconductors allows for the study of point defects. Very few techniques exist which allow for the extraction of as much information of their properties. This study focuses on diffusion in the semiconductor gallium antimonide (GaSb). As will become clear, this compound semiconductor proves to be a powerful one for investigating both self- and foreign atom diffusion. While the results have direct applications for work on GaSb devices, the results should also be taken in the broader context of III-V semiconductors. Results here can be compared and contrasted to results in systems such as GaAs and even GaN, indicating trends within this common group of semiconductors. The results also have direct importance for ternary and quaternary semiconductor systems used in devices such as high speed InP/GaAsSb/InP double heterojunction bipolar transistors (DHBT) [Dvorak, (2001)]. Many of the findings which will ...
Date: March 26, 2002
Creator: Nicols, Samuel Piers
Partner: UNT Libraries Government Documents Department

Sulfidation of Cadmium at the Nanoscale

Description: We investigate the evolution of structures that result when spherical Cd nanoparticles of a few hundred nanometers in diameter react with dissolved molecular sulfur species in solution to form hollow CdS. Over a wide range of temperatures and concentrations, we find that rapid Cd diffusion through the growing CdS shell localizes the reaction front at the outermost CdS/S interface, leading to hollow particles when all the Cd is consumed. When we examine partially reacted particles, we find that this system differs significantly from others in which the nanoscale Kirkendall effect has been used to create hollow particles. In previously reported systems, partial reaction creates a hollow particle with a spherically symmetric metal core connected to the outer shell by filaments. In contrast, here we obtain a lower symmetry structure, in which the unreacted metal core and the coalesced vacancies separate into two distinct spherical caps, minimizing the metal/void interface. This pattern of void coalescence is likely to occur in situations where the metal/vacancy self-diffusivities in the core are greater than the diffusivity of the cations through the shell.
Date: May 22, 2008
Creator: Cabot, Andreu; Smith, Rachel; Yin, Yadong; Zheng, Haimei; Reinhard, Bjorn; Liu, Haitao et al.
Partner: UNT Libraries Government Documents Department

Diffusion of silicon in crystalline germanium

Description: We report the determination of the diffusion coefficient of Si in crystalline Ge over the temperature range of 550 to 900 C. A molecular beam epitaxy (MBE) grown buried Si layer in an epitaxial Ge layer on a crystalline Ge substrate was used as the source for the diffusion experiments. For samples annealed at temperatures above 700 C, a 50 nm thick SiO{sub 2} cap layer was deposited to prevent decomposition of the Ge surface. We found the temperature dependence of the diffusion coefficient to be described by a single activation energy (3.32 eV) and pre-factor (38 cm{sup 2}/s) over the entire temperature range studied. The diffusion of the isovalent Si in Ge is slower than Ge self-diffusion over the full temperature range and reveals an activation enthalpy which is higher than that of self-diffusion. This points to a reduced interaction potential between the Si atom and the native defect mediating the diffusion process. For Si, which is smaller in size than the Ge self-atom, a reduced interaction is expected for a Si-vacancy (Si-V{sub Ge}) pair. Therefore we conclude that Si diffuses in Ge via the vacancy mechanism.
Date: June 6, 2005
Creator: Silvestri, H.H.; Bracht, H.; Hansen, J. Lundsgaard; Larsen, A.Nylandsted & Haller, E.E.
Partner: UNT Libraries Government Documents Department