Now showing items 1-10 of 205
Diffusion behavior in Nickel–Aluminum and Aluminum-Uranium diluted alloys
(Elsevier Science, 2014-07)
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how CMST is appropriate in order to describe the impurity diffusion behavior mediated ...
Understanding the Role of Oxygen Vacancies in the Water Gas Shift Reaction on Ceria-Supported Platinum Catalysts
(ACS Publications, 2014-06)
Reducible oxides have been shown to greatly improve the activity of water gas shift (WGS) catalysts. The precise mechanism for this effect is a matter of intense debate, but the dissociation of water is generally considered ...
A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite
In this study we explore the implications of oxygen vacancy formation and of copper doping in the orthorhombic CaSnO3 perovskite, by means of density functional theory, focusing on energetic and electronic properties. In ...
Ionized oxygen vacancy-related electrical conductivity in (Pb(1-x)La(x)) (Zr(0.90)Ti(0.10))(1-x/4)O(3) ceramics
(Iop Publishing Ltd, 2008-11-07)
The electrical conductivity behaviour in the paraelectric state has been investigated in lanthanum modified lead zirconate titanate (PLZT) ceramics, considering the universal relaxation law. The contribution of conductive ...
The role of oxygen vacancy in the photoluminescence property at room temperature of the CaTiO3
(American Institute of Physics (AIP), 2009-08-15)
In this paper, electron paramagnetic resonance, photoluminescence (PL) emission, and quantum mechanical calculations were used to observe and understand the structural order-disorder of CaTiO3, paying special attention to ...
Graphene healing mechanisms: A theoretical investigation
Large holes in graphene membranes were recently shown to heal, either at room temperature during a low energy STEM experiment, or by annealing at high temperatures. However, the details of the healing mechanism remain ...
Atomistic origins of the phase transition mechanism in Ge(2)Sb(2)Te(5)
(AMER INST PHYSICS, 2009)
The fast and reversible phase transition mechanism between crystalline and amorphous phases of Ge(2)Sb(2)Te(5) has been in debate for several years. Through employing first-principles density functional theory calculations, ...
Graphene Healing Mechanisms: A Theoretical Investigation
(PERGAMON-ELSEVIER SCIENCE LTDOXFORD, 2016)
Defects interaction processes in deformed high purity polycrystalline molybdenum at elevated temperatures
(Elsevier Science, 2014-06)
Mechanical spectroscopy (damping and elastic modulus as a function of temperature) and transmission electron microscopy studies have been performed in high purity polycrystalline molybdenum plastically deformed to different ...
Diffusion calculations with two atomic models in h.c.p Zr-Nb diluted alloys
(Elsevier Science Sa, 2017-08)
In this work we perform a comparison of atomic diffusion multi-frequency models for h.c.p. lattices. Specifically, in diluted h.c.p. αZr-Nb alloy, we calculate, the tracer self- and impurity diffusion coefficients, with ...