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We examine strain modification of adsorbate adsorbate inter- action in the (C*+S*)/fcc-Ru(211) system for relevance to biomass to hydrocarbon catalysis and the broader case of interaction changes under strain. Applied biaxial strains from -3% to +3% shift ...
A model is presented to predict the effectiveness of dilute solutes in delaying precipitate formation, with application to natural and artificial aging in metal alloys. Control of aging is achieved via the binding, at natural aging temperatures, and releas ...
Magnesium has multiple dislocation and twinning systems with starkly different properties, which make its plastic deformation strongly anisotropic and highly complex. Existing empirical interatomic potentials fail to capture the full scope of these propert ...
We demonstrate experimentally that a part-per-million addition of Sn solutes in Al-Mg-Si alloys can inhibit natural aging and enhance artificial aging. The mechanism controlling the aging is argued to be vacancy diffusion, with solutes trapping vacancies a ...
American Physical Society2014
Hydrogen-vacancy complexes can form in a material due to the exothermic binding of hydrogen atoms to vacancy sites. We explore the structure and electronic properties of hydrogen-vacancy complexes in delta-Pu using a density functional theory supercell app ...
American Physical Society2014
Density functional theory calculations have been performed to provide details of the structural and charge-transfer details related to the solid solution of hydrogen in (delta)-plutonium. We follow the Flanagan model that outlines the process by which hydr ...
Iop Publishing Ltd2013
In this paper, a detailed density functional theory analysis of oxygen binding to Mg(0001) and subsequent clustering is presented. Oxygen monomer adsorption to Mg(0001) is demonstrated to be subsurface. It is shown that magnesium mediates an attractive oxy ...
Amer Physical Soc2013
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The effect of mechanical strain on the binding energy of adsorbates to late transition metals is believed to be entirely controlled by electronic factors, with tensile stress inducing stronger binding. Here we show, via computation, that mechanical strain ...
Nature Publishing Group2015
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Mechanical stress combined with alloying as controlled by CO dissociation is investigated for the control of methanation activity. CO dissociation over strained Ni(211), Ni3Fe(211), and NiFe(112) is investigated. A continuous 0.62 eV range of CO reaction e ...