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Atomic And Electronic Structure Of Bulk Intermetallic And Heteroepitaxially Grown Surface Alloys, Orhan Kizilkaya
Atomic And Electronic Structure Of Bulk Intermetallic And Heteroepitaxially Grown Surface Alloys, Orhan Kizilkaya
LSU Doctoral Dissertations
It has been well documented that the surfaces of solids may differ from their bulk counterpart. The symmetry that a bulk possesses is broken at the surface. Due to this broken symmetry in the reduced dimension of the surface, the energetic of the surface also differs from the bulk counterpart. Reconstruction, charge redistribution, and surface alloying are phenomena that minimize the surface free energy. Surface properties of scientifically and technologically important bimetallic systems are the main focus of this dissertation. Specifically, surfaces of bulk alloy or heteroepitaxially grown metal-on-metal systems have been investigated primarily with two indispensable surface techniques, scanning …
Parallel Molecular Dynamics Simulations Of Dynamics Of Oxidation And Reactive Wetting In Metal/Ceramic Systems, Gurcan Aral
Parallel Molecular Dynamics Simulations Of Dynamics Of Oxidation And Reactive Wetting In Metal/Ceramic Systems, Gurcan Aral
LSU Doctoral Dissertations
Oxidation of a flat aluminum (111) surface and the reactive wetting of the aluminum (Al) droplet on a flat alumina (α-Al2O3) surface are investigated by using parallel molecular-dynamics simulations with dynamic charge transfer among atoms on a microscopic length scale. The interatomic potential, based on the formalism of Streitz and Mintmire, allows atoms to vary their charges dynamically between anions and cations, when atoms move and their local environment is altered. We investigate the oxidation thickness as a function of time and the oxygen density which is 10-40 times that of the normal state (1 atm …