Engineering Physics Commons^™

Systematic, Multisite Short-Range-Order Corrections To The Electronic Structure Of Disordered Alloys From First Principles: The Kkr Nonlocal Cpa From The Dynamical Cluster Approximation, D. A. Biava, Subhradip Ghosh, Duane D. Johnson, W. A. Shelton, Andrei V. Smirnov

Duane D. Johnson

Although the Korringa-Kohn-Rostoker coherent-potential approximation (KKR-CPA) is used widely to configurationally average and get electronic structures and energies of disordered alloys, a single-site CPA misses local environment effects, including short-range order (SRO). A proposed nonlocal CPA (NLCPA) recovers translational invariance of the effective medium via k-space coarse graining from the dynamical cluster approximation (DCA), where corrections are systematic as cluster size increases. We implement a first-principles KKR-NLCPA/DCA and show the effects of environment, including SRO, on the electronic structures of fcc CuAu and bcc NiAl.

Crossover Energetics For Halogenated Si(100): Vacancy Line Defects, Dimer Vacancy Lines, And Atom Vacancy Lines, G. J. Xu, Nikolai A. Zarkevich, Abhishek Agrawal, A. W. Signore, B. R. Trenhaile, Duane D. Johnson, J. H. Weaver

Duane D. Johnson

We investigated surface patterning of I-Si(100)-(2×1) both experimentally and theoretically. Using scanning tunneling microscopy, we first examined I destabilization of Si(100)-(2×1) at near saturation. Dimer vacancies formed on the terraces at 600 K, and they grew into lines that were perpendicular to the dimer rows, termed vacancy line defects. These patterns were distinctive from those induced by Cl and Br under similar conditions since the latter formed atom and dimer vacancy lines that were parallel to the dimer rows. Using first-principles density functional theory, we determined the steric repulsive interactions associated with iodine and showed how the observed defect patterns …

Importance Of Thermal Disorder On The Properties Of Alloys: Origin Of Paramagnetism And Structural Anomalies In Bcc-Based Fe1−Xalx, Andrei V. Smirnov, W. A. Shelton, Duane D. Johnson

Duane D. Johnson

Fe1−xAlx exhibits interesting magnetic and anomalous structural properties as a function of composition and sample processing conditions arising from thermal or off-stoichiometric chemical disorder, and, although well studied, these properties are not understood. In stoichiometric B2 FeAl, including the effects of partial long-range order, i.e., thermal antisites, we find the experimentally observed paramagnetic response with nonzero local moments, in contrast to past investigations that find either a ferromagnetic or nonmagnetic state, both inconsistent with experiment. Moreover, from this magnetochemical coupling, we are able to determine the origins of the observed lattice constant anomalies found in Fe1−xAlx for x≃0.25–0.5 under various …

Specification Of Jecp/Holz, An Interactive Computer Program For Simulation Of Holz Pattern, Xingzhong Li

Nebraska Center for Materials and Nanoscience: Faculty Publications

1. Purpose of the program 2. Graphic user interface and program design 3. Formulas for calculating the positions of the HOLZ lines 4. System requirement 5. Installation and user instruction 6. How to contact the author 7. References

1. Purpose of the program JECP/HOLZ (Li, 2005a) is one computer program in the Java Electron Crystallography Package (JECP), which is designed and written by Dr. XingZhong Li. The package is developed for quantitative electron diffraction and image processing purpose, JECP/HOLZ is an interactive program for simulation of the higher-order Laue zone (HOLZ) lines using kinematical approximation and a first-order dynamic correction. …

Boron-Rich Semiconducting Boron Carbide Neutron Detector, Andrew D. Harken, Ellen E. Day, Brian W. Robertson, Shireen Adenwalla

Shireen Adenwalla Papers

Data on the neutron detection capabilities of a variety of boron carbide/Si heterojunction diodes is presented. The pulse height spectra are compared with previously measured conversion layer devices and the variations in shape and position of the peaks are discussed.

Magnetic Moments And Adiabatic Magnetization Of Free Cobalt Clusters, Xiaoshan Xu, Shuangye Yin, Ramiro Moro, Walt A. De Heer

Xiaoshan Xu Papers

Magnetizations and magnetic moments of free cobalt clusters CoN (12< N <200) in a cryogenic (25 K ≤ T ≤ 100 K) molecular beam were determined from Stern-Gerlach deflections. All clusters preferentially deflect in the direction of the increasing field and the average magnetization resembles the Langevin function for all cluster sizes even at low temperatures. We demonstrate in the avoided crossing model that the average magnetization may result from adiabatic processes of rotating and vibrating clusters in the magnetic field and that spin relaxation is not involved. This resolves a longstanding problem in the interpretation of cluster beam deflection experiments with implications for nanomagnetic systems in …

Measurement Of Magnetic Moments Of Free BiNMnM Clusters, Shuangye Yin, Xiaoshan Xu, Ramiro Moro, Walt A. De Heer

Xiaoshan Xu Papers

Magnetic properties of free Bi_NMn_M clusters (N=2–20, M=0–7) are determined from Stern-Gerlach deflections at low temperature (46.5 K). Pure bismuth clusters with odd number of atoms exhibit paramagnetic deflections. The addition of manganese atoms produces a ferromagnetic response which is strongly size dependent. Certain combinations have very large magnetic moments such as Bi₅Mn₃, Bi₉ Mn₄, Bi₁₀Mn₅, and Bi₁₂Mn₆.