Atomistic and Thermodynamic Approach for the Prediction of Bulk Glass Forming Ability



Atomistic Studies to Improve the Bulk Glass Forming Ability of Ti-Zr base Alloys
Süer, Sıla; Mehrabov, Amdulla; Akdeniz, Mahmut Vedat (2006-12-18)
Atomistic insights into surface reactivity via density functional theory
Demirtaş, Merve; Toffoli, Hande; Department of Physics (2018)
In this thesis, three different topics are investigated by using Density Functional Theory. First, an extensive study of the water gas shift reaction on Mo2C surface is carried out. CO is chosen as a probe molecule in order to understand the structural and electronic effects of the metal additives on the surface. We show that preadsorbed K atom enhences the activation and adsorption of CO molecule on the surface when compared to precious metal additives we consider, which are Pt and Au. Additionally, the pr...
Atomistic simulation of self-diffusion in Al and Al alloys under electromigration conditions
Sen, F. G.; Aydınol, Mehmet Kadri (AIP Publishing, 2008-10-01)
The effect of alloying elements on the self-diffusion behavior of Al under electromigration conditions was investigated using nonequilibrium molecular dynamics. The corresponding defect structures were also characterized energetically by Mott-Littleton approach. Pd, Cu, Mn, and Sn were found to be the most effective alloying elements that may retard the electromigration failure by increasing the activation energy for self-diffusion of Al. This increase in the activation energy is believed to be either becau...
Atomization characteristics of bitumen crude-water emulsion
Romano, M; Allouis, Christophe Gerard; Beretta, F; D'Alessio, A (1998-01-01)
Measurements of the angular patterns of scattered light were carried out on sprays of an emulsion of bitumen crude (70% by weight) in water produced by a home-built air-assisted atomizer at different air flow rates. The size distribution of the bitumen droplets was previously measured by optical microscopy. A quantitative comparison of the scattering measurements in terms of the polarization ratio with the Lorenz-Mie theory allows the identification of the nature of spray and its droplets size distribution ...
Atomically Precise Strategy to a PtZn Alloy Nanocluster Catalyst for the Deep Dehydrogenation of n -Butane to 1,3-Butadiene
Camacho-Bunquin, Jeffrey; Ferrandon, Magali S.; Sohn, Hyuntae; Kropf, A. Jeremy; Yang, Ce; Wen, Jianguo; Hackler, Ryan A.; Liu, Cong; Çelik, Gökhan; Marshall, Christopher L.; Stair, Peter C.; Delferro, Massimiliano (2018-11-02)
The development of on-purpose 1,3-butadiene (BDE) technologies remains an active area in catalysis research, because of the importance of BDE in industrial polymer production. Here, we report on a nonoxidative dehydrogenation catalyst for the production of BDE prepared by atomically precise installation of platinum sites on a Zn-modified SiO2 support via atomic layer deposition (ALD). In situ reduction X-ray absorption spectroscopy (XAS), X-ray photoelectron spectroscopy (XPS), CO chemisorption, and high-an...
Citation Formats
A. Mehrabov and M. V. Akdeniz, “Atomistic and Thermodynamic Approach for the Prediction of Bulk Glass Forming Ability,” 2005, Accessed: 00, 2021. [Online]. Available: