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Full-Text Articles in Physics

Posterminaries: After Nabarro, Alexander H. King Nov 2006

Posterminaries: After Nabarro, Alexander H. King

Alexander H. King

With the passing of Frank Nabarro in July of this year, we have lost one of the founding fathers of materials science. His name appears in many of the textbooks from which we train our students today, and also on the spines of several volumes on dislocation theory, including his classic monograph on the subject. He rightly stands among the gods of our field. Ninety years old at his death, he was a sprightly dancer at the frontiers of knowledge, right up to the end.


Posterminaries: The Scales Of Judgement, Alexander H. King Sep 2006

Posterminaries: The Scales Of Judgement, Alexander H. King

Alexander H. King

Materials scientists are generally well-versed in physics, and physics, above all, is a science of measurements. The first instinct of a physicist is to parse a problem in terms of its measurables in the dimensions of mass, length, and time, and it is the shifting of attention down the scale of length that particularly characterizes our present times as the Nano Age.


Low-Energy Nondipole Effects In Molecular Nitrogen Valence-Shell Photoionization, Oliver Hemmers, Renaud Guillemin, D. Rolles, A. Wolska, Dennis W. Lindle, E. P. Kanter, B. Krassig, S. H. Southworth, R. Wehlitz, B. Zimmermann, V. Mckoy, P. W. Langhoff Sep 2006

Low-Energy Nondipole Effects In Molecular Nitrogen Valence-Shell Photoionization, Oliver Hemmers, Renaud Guillemin, D. Rolles, A. Wolska, Dennis W. Lindle, E. P. Kanter, B. Krassig, S. H. Southworth, R. Wehlitz, B. Zimmermann, V. Mckoy, P. W. Langhoff

Environmental Studies Faculty Publications

Observations are reported for the first time of significant nondipole effects in the photoionization of the outer-valence orbitals of diatomic molecules. Measured nondipole angular-distribution parameters for the 3σg, 1πu, and 2σu shells of N2 exhibit spectral variations with incident photon energies from thresholds to ∼200  eV which are attributed via concomitant calculations to particular final-state symmetry waves arising from (E1)⊗(M1,E2) radiation-matter interactions first-order in photon momentum. Comparisons with previously reported K-edge studies in N2 verify linear scaling with photon momentum, accounting in part for the significantly enhanced nondipole behavior observed in inner-shell ionization ...


Femtosecond Nuclear Motion Of Hcl Probed By Resonant X-Ray Raman Scattering In The Cl 1s Region, Marc Simon, Loic Journel, Stephane Carniato, Richard Taieb, I. Minkov, Faris Gel'mukhanov, P. Salek, H. Agren, Renaud Guillemin, Wayne C. Stolte, A. C. Hudson, Dennis W. Lindle Feb 2006

Femtosecond Nuclear Motion Of Hcl Probed By Resonant X-Ray Raman Scattering In The Cl 1s Region, Marc Simon, Loic Journel, Stephane Carniato, Richard Taieb, I. Minkov, Faris Gel'mukhanov, P. Salek, H. Agren, Renaud Guillemin, Wayne C. Stolte, A. C. Hudson, Dennis W. Lindle

Chemistry and Biochemistry Faculty Publications

Femtosecond dynamics are observed by resonant x-ray Raman scattering (RXS) after excitation along the dissociative Cl 1s→6ơ* resonance of gas-phase HCl. The short core-hole lifetime results in a complete breakdown of the common nondispersive behavior of soft-x-ray transitions between parallel potentials. We evidence a general phenomenon of RXS in the hard-x-ray region: a complete quenching of vibrational broadening. This opens up a unique opportunity for superhigh resolution x-ray spectroscopy beyond vibrational and lifetime limitations.


Posterminaries: Plain Text, Alexander H. King Jan 2006

Posterminaries: Plain Text, Alexander H. King

Alexander H. King

You just can’t win an argument with an English professor.


Thermal Effects On Domain Orientation Of Tetragonal Piezoelectrics Studied By In Situ X-Ray Diffraction, Wonyoung Chang, Alexander H. King, Keith J. Bowman Jan 2006

Thermal Effects On Domain Orientation Of Tetragonal Piezoelectrics Studied By In Situ X-Ray Diffraction, Wonyoung Chang, Alexander H. King, Keith J. Bowman

Alexander H. King

Thermal effects on domain orientation in tetragonal lead zirconate titanate (PZT) and lead titanate (PT) have been investigated by using in situ x-ray diffraction with an area detector. In the case of a soft PZT, it is found that the texture parameter called multiples of a random distribution (MRD) initially increases with temperature up to approximately 100 °C and then falls to unity at temperatures approaching the Curie temperature, whereas the MRD of hard PZT and PT initially undergoes a smaller increase or no change. The relationship between the mechanical strain energy and domain wall mobility with temperature is discussed.


Growth Of Ge Quantum Dots On Si(100)-(2×1) By Pulsed Laser Deposition, M. S. Hegazy, H. E. Elsayed-Ali Jan 2006

Growth Of Ge Quantum Dots On Si(100)-(2×1) By Pulsed Laser Deposition, M. S. Hegazy, H. E. Elsayed-Ali

Electrical & Computer Engineering Faculty Publications

Self-assembled germanium quantum dots (QDs) were grown on Si(100)-(2×1) by pulsed laser deposition. In situ reflection-high energy electron diffraction (RHEED) and postdeposition atomic force microscopy are used to study the growth of the QDs. Several films of different thicknesses were grown at a substrate temperature of 400 °C using a Q-switched Nd:yttrium aluminum garnet laser (λ= 1064 nm, 40 ns pulse width, 23 J/cm 2 fluence, and 10 Hz repetition rate). At low film thicknesses, hut clusters that are faceted by different planes, depending on their height, are observed after the completion of the wetting ...


Dissolution, Reactor, And Environmental Behavior Of Zro2-Mgo Inert Fuel Matrix, Kenneth Czerwinski Jan 2006

Dissolution, Reactor, And Environmental Behavior Of Zro2-Mgo Inert Fuel Matrix, Kenneth Czerwinski

Fuels Campaign (TRP)

This project examines inert fuels containing ZrO2 and MgO as the inert matrix, with the relative amount of MgO varied from 30% to 70% in ZrO2. Reactor physics calculations are used to examine suitable quantities of burnable poisons from the candidate elements Gd, Er, or Hf with reactor grade Pu providing the fissile component, with up to 10% of 239Pu. Ceramics are synthesized and characterized based on the reactor physics results. The solubility of the fuel ceramics, in reactor conditions, reprocessing conditions, and repository conditions, are investigated in a manner to provide thermodynamic data necessary for modeling ...


Solution-Based Synthesis Of Nitride Fuels, Kenneth Czerwinski, Thomas Hartmann Jan 2006

Solution-Based Synthesis Of Nitride Fuels, Kenneth Czerwinski, Thomas Hartmann

Fuels Campaign (TRP)

A wide variety of fuel concepts are considered for advanced reactor technology including metals, metal oxides or metal nitrides as solid solutions or composite materials. Nitride fuels have appropriate properties for advanced fuels including high thermal conductivity, thermal stability, solid-state solubility of actinides, fissile metal density, and suitable neutronic properties. A drawback of nitride fuels involves their synthesis. A key parameter for preparing oxide fuels is the precipitation step in the sol-gel process. For nitride fuels, the current synthetic route is carbothermic reduction from the oxide to the nitride. This process step is based on solid phase reactions and for ...


Interaction-Induced Dipole Moment Of The Ar–H2 Dimer: Dependence On The H2 Bond Length, Robert J. Hinde Jan 2006

Interaction-Induced Dipole Moment Of The Ar–H2 Dimer: Dependence On The H2 Bond Length, Robert J. Hinde

Chemistry Publications and Other Works

We present ab initio calculations of the interaction-induced dipole moment of the Ar–H2 van der Waals dimer. The primary focus of our calculations is on the H2 bond length dependence of the dipole moment, which determines the intensities of both the collision-induced H2 = 1 ← 0 fundamental band in gaseous Ar–H2 mixtures and the dopant-induced H2 = 1 ← 0 absorption feature in Ar-doped solid H2 matrices. Our calculations employ large atom-centered basis sets, diffuse bond functions positioned between the two monomers, and a coupled cluster treatment of valence electron correlation; core-valence correlation effects appear ...


Population Size Bias In Descendant-Weighted Diffusion Quantum Monte Carlo Simulations, G. Lee Warren, Robert J. Hinde Jan 2006

Population Size Bias In Descendant-Weighted Diffusion Quantum Monte Carlo Simulations, G. Lee Warren, Robert J. Hinde

Chemistry Publications and Other Works

We consider the influence of population size on the accuracy of diffusion quantum Monte Carlo simulations that employ descendant weighting or forward walking techniques to compute expectation values of observables that do not commute with the Hamiltonian. We show that for a simple model system, the d-dimensional isotropic harmonic oscillator, the population size must increase rapidly with d in order to ensure that the simulations produce accurate results. When the population size is too small, expectation values computed using descendant-weighted diffusion quantum Monte Carlo simulations exhibit significant systematic biases.


Quantum Monte Carlo Calculations Applied To Magnetic Molecules , Larry Paul Engelhardt Jan 2006

Quantum Monte Carlo Calculations Applied To Magnetic Molecules , Larry Paul Engelhardt

Retrospective Theses and Dissertations

In this dissertation, we have implemented a quantum Monte Carlo (QMC) algorithm, and have used it to perform calculations for a variety of finite Heisenberg spin systems. A detailed description of the QMC method has been provided, which is followed by applications of the method to various systems. These applications begin with a detailed analysis of the (calculated) equilibrium magnetization and magnetic susceptibility for a number of Heisenberg Hamiltonians. In particular, we have studied the dependence of these quantities on intrinsic spin s, and have quantified the approach to the classical (s → infinity) limit. These results are not specific to ...


Tribological Properties Of Quasicrystals: Effect Of Aperiodic Versus Periodic Surface Order, Jeong Young Park, D. F. Ogletree, M. Salmeron, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel Jan 2006

Tribological Properties Of Quasicrystals: Effect Of Aperiodic Versus Periodic Surface Order, Jeong Young Park, D. F. Ogletree, M. Salmeron, R. A. Ribeiro, Paul C. Canfield, Cynthia J. Jenks, Patricia A. Thiel

Chemistry Publications

We investigated the nanoscale tribological properties of a decagonal quasicrystal using a combination of atomic force microscopy and scanning tunneling microscopy in ultrahigh vacuum. This combination permitted a variety of in situ measurements, including atomic-scale structure, friction and adhesion force, tip-sample current, and topography. We found that thiol-passivated tips can be used for reproducible studies of the tip-quasicrystal contact while nonpassivated probes adhere irreversibly to the clean quasicrystalline surface causing permanent modifications. The most remarkable results were obtained on the twofold surface of the Al-Ni-Co decagonal quasicrystal where atoms are arranged periodically along the tenfold axis and aperiodically in the ...


Variational Path Integral Simulations Using Discretized Coordinates, Robert Hinde Dec 2005

Variational Path Integral Simulations Using Discretized Coordinates, Robert Hinde

Robert Hinde

We describe a variational path integral simulation algorithm for quantum Monte Carlo studies of many-body systems in which particles are restricted to occupy sites on a regular simple cubic lattice with lattice constant s, and discuss the algorithm’s potential computational benefits. Application of the algorithm to the weakly bound cluster Ne3 shows that accurate coordinate-space observables for this system can be computed using lattice constants as large as s = 0.2 a0.


Dependence Of The H2–H2 Interaction On The Monomer Bond Lengths: Steps Toward An Accurate Ab Initio Estimate, Robert Hinde Dec 2005

Dependence Of The H2–H2 Interaction On The Monomer Bond Lengths: Steps Toward An Accurate Ab Initio Estimate, Robert Hinde

Robert Hinde

We compute the vibrational coupling between two H2 molecules from ab initio quantum chemical calculations of the H2–H2 potential carried out at the full configuration interaction level of theory using the atom-centered aug-cc-pVTZ basis set for hydrogen. We compare the full configuration interaction results with those obtained using two variants of coupled cluster theory and find that a fully iterative treatment of connected triples may be required to estimate the H2–H2 vibrational coupling accurately using coupled cluster theory.


Interaction-Induced Dipole Moment Of The Ar–H2 Dimer: Dependence On The H2 Bond Length, Robert J. Hinde Dec 2005

Interaction-Induced Dipole Moment Of The Ar–H2 Dimer: Dependence On The H2 Bond Length, Robert J. Hinde

Robert Hinde

We present ab initio calculations of the interaction-induced dipole moment of the Ar–H2 van der Waals dimer. The primary focus of our calculations is on the H2 bond length dependence of the dipole moment, which determines the intensities of both the collision-induced H2 = 1 ← 0 fundamental band in gaseous Ar–H2 mixtures and the dopant-induced H2 = 1 ← 0 absorption feature in Ar-doped solid H2 matrices. Our calculations employ large atom-centered basis sets, diffuse bond functions positioned between the two monomers, and a coupled cluster treatment of valence electron correlation; core-valence correlation effects appear ...


Population Size Bias In Descendant-Weighted Diffusion Quantum Monte Carlo Simulations, G. Lee Warren, Robert Hinde Dec 2005

Population Size Bias In Descendant-Weighted Diffusion Quantum Monte Carlo Simulations, G. Lee Warren, Robert Hinde

Robert Hinde

We consider the influence of population size on the accuracy of diffusion quantum Monte Carlo simulations that employ descendant weighting or forward walking techniques to compute expectation values of observables that do not commute with the Hamiltonian. We show that for a simple model system, the d-dimensional isotropic harmonic oscillator, the population size must increase rapidly with d in order to ensure that the simulations produce accurate results. When the population size is too small, expectation values computed using descendant-weighted diffusion quantum Monte Carlo simulations exhibit significant systematic biases.


Characterization Of Violet Emission From Rb Optical Pumping Cells Used In Laser-Polarized Xenon Nmr Experiments, Indrajit Saha, Panayiotis Nikolaou, Nicholas Whiting, Boyd M. Goodson Dec 2005

Characterization Of Violet Emission From Rb Optical Pumping Cells Used In Laser-Polarized Xenon Nmr Experiments, Indrajit Saha, Panayiotis Nikolaou, Nicholas Whiting, Boyd M. Goodson

Nicholas Whiting

Visible emission from Rb optical pumping cells was characterized under a range of conditions relevant to the production of laserpolarized xenon (including temperature, partial pressures, and D1-resonant 795 nm laser power). Bright 421 nm (6P --> 5S) emission was consistent with energy-pooling processes of the type: Rb*(5P1/2) + Rb*(5P1/2,3/2) --> Rb*(6P1/2,3/2) + Rb(5S1/2), with processes transiting through 5D states likely contributing at higher temperatures/lower N2 partial pressures. Under such conditions a number of Rb lines may be observed, indicating population of Rb states to P9D (~31822 cm^-1). Such energies exceed ...