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1	Atomistic investigations of uranium Beeler, Benjamin Warren 20 September 2013 (has links) Uranium (U) exhibits a high temperature body-centered cubic (bcc) allotrope that is often stabilized by alloying with transition metals such as Zr, Mo, and Nb for technological applications. One such application involves U–Zr as nuclear fuel, where radiation damage and diffusion (processes heavily dependent on point defects) are of vital importance. Metallic nuclear fuels swell under fission conditions, creating fission product gases such as helium, xenon and krypton. Several systems of U are examined within a density functional theory framework utilizing projector augmented wave pseudopotentials. The bulk modulus, the lattice constant, and the Birch–Murnaghan equation of state for the defect free bcc uranium allotrope are calculated. Defect parameters calculated include energies of formation of vacancies in the α and γ allotropes, as well as self-interstitials, Zr, He, Xe and Kr interstitial and substitutional defects. This work is utilized in the construction of modified Embedded-Atom Method interatomic potentials for the bcc phase of uranium as well as the binary systems of U-Xe, U-Kr and U-He. Using this potential, equilibrium volume and elastic constants are calculated at 0 K and found to be in close agreement with previous first principles calculations. Further, the melting point, heat capacity, enthalpy of fusion, thermal expansion and volume change upon melting are calculated and found to be in reasonable agreement with experiment. Calculations of dilute fission gas defects show reasonable agreement with first principles calculations. Finally, void and xenon bubble energetics are analyzed as a function of temperature. Uranium Alloys Modified embedded-atom method Nuclear fuels Uranium as fuel Fission gases Nuclear fuels Breeding
2	The Application of Uncertainty Quantification (UQ) and Sensitivity Analysis (SA) Methodologies to Engineering Models and Mechanical Experiments Hughes, Justin Matthew 09 December 2016 (has links) Understanding the effects of uncertainty on modeling has seen an increased focus as engineering disciplines rely more heavily on computational modeling of complex physical processes to predict system performance and make informed engineering decisions. These computational methods often use simplified models and assumptions with models calibrated using uncertain, averaged experimental data. This commonplace method ignores the effects of uncertainty on the variation of modeling output. Qualitatively, uncertainty is the possibility of error existing from experiment to experiment, from model to model, or from experiment to model. Quantitatively, uncertainty quantification (UQ) methodologies seek to determine the how variable an engineering system is when subjected to variation in the factors that control it. Often performed in conjunction, sensitivity analysis (SA) methods seek to describe what model factor contributes the most to variation in model output. UQ and SA methodologies were employed in the analysis of the Modified Embedded Atom Method (MEAM) model for a pure aluminum, a microstructure sensitive fatigue crack growth model for polycarbonate, and the MultiStage Fatigue (MSF) model for AZ31 magnesium alloy. For the MEAM model, local uncertainty and sensitivity measures were investigated for the purpose of improving model calibrations. In polycarbonate fatigue crack growth, a Monte Carlo method is implemented in code and employed to investigate how variations in model input factors effect fatigue crack growth predictions. Lastly, in the analysis of fatigue life predictions with the MSF model for AZ31, the expected fatigue performance range due to variation in experimental parameters is investigated using both Monte Carlo Simple Random Sampling (MCSRS) methods and the estimation of first order effects indices using the Fourier Amplitude Sensitivity Test (FAST) method. Fourier Amplitude Sensitivity Test Calibration Sensitivity Uncertainty Modified Embedded Atom Method MultiStage Fatigue
3	From Development of Semi-empirical Atomistic Potentials to Applications of Correlation Consistent Basis Sets Gibson, Joshua S. 05 1900 (has links) The development of the semi-empirical atomistic potential called the embedded atom method (EAM) has allowed for the efficient modeling of solid-state environments, at a lower computational cost than afforded by density functional theory (DFT). This offers the capability of EAM to model the energetics of solid-state phases of varying coordination, including defects, such as vacancies and self-interstitials. This dissertation highlights the development and application of two EAMs: a Ti potential constructed with the multi-state modified embedded atom method (MS-MEAM), and a Ni potential constructed with the fragment Hamiltonian (FH) method. Both potentials exhibit flexibility in the description of different solid-states phases and applications. This dissertation also outlines two applications of DFT. First, a study of structure and stability for solid-state forms of NixCy (in which x and y are integers) is investigated using plane-wave DFT. A ground state phase for Ni2C is elucidated and compared to known and hypothesized forms of NixCy. Also, a set of correlation consistent basis sets, previously constructed using the B3LYP and BLYP density functionals, are studied. They are compared to the well-known to the correlation consistent basis sets that were constructed with higher-level ab initio methodologies through computations of enthalpies of formation and combustion enthalpies. The computational accuracy with regard to experiment is reported. Correlation consistent basis sets modified embedded atom method density functional theory
4	First Principles-Based Interatomic Potentials for Modeling the Body-Centered Cubic Metals V, Nb, Ta, Mo, and W Fellinger, Michael Richard 23 July 2013 (has links) No description available. Physics classical interatomic potential EAM embedded atom method MEAM modified embedded atom method bcc body centered metals V vanadium Nb niobium Ta tantalum Mo molybdenum W tungsten DFT ab initio first-principles modeling force matching

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