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Full-Text Articles in Physics
Force-Enhanced Atomic Refinement: Structural Modeling With Interatomic Forces In A Reverse Monte Carlo Approach Applied To Amorphous Si And Sio2, A. Pandey, Parthapratim Biswas, D. A. Drabold
Force-Enhanced Atomic Refinement: Structural Modeling With Interatomic Forces In A Reverse Monte Carlo Approach Applied To Amorphous Si And Sio2, A. Pandey, Parthapratim Biswas, D. A. Drabold
Faculty Publications
We introduce a structural modeling technique, called force-enhanced atomic refinement (FEAR). The technique incorporates interatomic forces in reverse Monte Carlo (RMC) simulations for structural refinement by fitting experimental diffraction data using the conventional RMC algorithm, and minimizes the total energy and forces from an interatomic potential. We illustrate the usefulness of the approach by studying a−SiO2 and a−Si. The structural and electronic properties of the FEAR models agree well with experimental neutron and x-ray diffraction data and the results obtained from previous molecular dynamics simulations of a−SiO2 and a−Si. We have shown that the method is more efficient …
Oxygen Vacancies In Lialo2 Crystals, Maurio S. Holston, I. P. Ferguson, John W. Mcclory, Nancy C. Giles, Larry E. Halliburton
Oxygen Vacancies In Lialo2 Crystals, Maurio S. Holston, I. P. Ferguson, John W. Mcclory, Nancy C. Giles, Larry E. Halliburton
Faculty Publications
Singly ionized oxygen vacancies are produced in LiAlO2 crystals by direct displacement events during a neutron irradiation. These vacancies, with one trapped electron, are referred to as V+O centers. They are identified and characterized using electron paramagnetic resonance (EPR) and optical absorption. The EPR spectrum from the V+O centers is best monitored near 100 K with low microwave power. When the magnetic field is along the [001] direction, this spectrum has a g value of 2.0030 and well-resolved hyperfine interactions of 310 and 240 MHz with the two 27Al nuclei that are adjacent to the oxygen vacancy. A second …
Observation Of Antiferromagnetic Correlations In The Hubbard Model With Ultracold Atoms, Russell Hart, Pedro Duarte, Tsung-Lin Yang, Xinxing Liu, Thereza Paiva, Ehsan Khatami, Richard Scalettar, Nandini Trivedi, David Huse, Randall Hulet
Observation Of Antiferromagnetic Correlations In The Hubbard Model With Ultracold Atoms, Russell Hart, Pedro Duarte, Tsung-Lin Yang, Xinxing Liu, Thereza Paiva, Ehsan Khatami, Richard Scalettar, Nandini Trivedi, David Huse, Randall Hulet
Faculty Publications
Ultracold atoms in optical lattices have great potential to contribute to a better understanding of some of the most important issues in many-body physics, such as high-temperature superconductivity. The Hubbard model—a simplified representation of fermions moving on a periodic lattice—is thought to describe the essential details of copper oxide superconductivity. This model describes many of the features shared by the copper oxides, including an interaction-driven Mott insulating state and an antiferromagnetic (AFM) state. Optical lattices filled with a two-spin-component Fermi gas of ultracold atoms can faithfully realize the Hubbard model with readily tunable parameters, and thus provide a platform for …
Impact Of Homogeneous Strain On Uranium Vacancy Diffusion In Uranium Dioxide, Anuj Goyal, Simon R. Phillpot, Gopinath Subramanian, David A. Andersson, Chris R. Stanek, Blas P. Uberuaga
Impact Of Homogeneous Strain On Uranium Vacancy Diffusion In Uranium Dioxide, Anuj Goyal, Simon R. Phillpot, Gopinath Subramanian, David A. Andersson, Chris R. Stanek, Blas P. Uberuaga
Faculty Publications
We present a detailed mechanism of, and the effect of homogeneous strains on, the migration of uranium vacancies in UO2. Vacancy migration pathways and barriers are identified using density functional theory and the effect of uniform strain fields are accounted for using the dipole tensor approach. We report complex migration pathways and noncubic symmetry associated with the uranium vacancy in UO2 and show that these complexities need to be carefully accounted for to predict the correct diffusion behavior of uranium vacancies. We show that under homogeneous strain fields, only the dipole tensor of the saddle with respect …