Journal ArticleDOI
A quantitative demonstration of the grain boundary diffusion mechanism for the oxidation of metals
TLDR
In this article, the authors report measurements of the oxide scale thickness and oxide grain size as a function of time during the oxidation of high-purity nickel in the temperature range 500-800°C.Abstract:
Below 1000°C the oxidation of nickel cannot be controlled by the diffusion of ions through the bulk crystal lattice of the pure oxide, because the measured oxidation rates are several orders of magnitude faster than would be predicted on this basis. Short-circuit diffusion through oxide grain boundaries or dislocations has usually been held responsible, but there has hitherto been no proper quantitative confirmation of this mechanism. We report measurements of the oxide scale thickness and oxide grain size as a function of time during the oxidation of high-purity nickel in the temperature range 500–800°C. All the oxidation experiments were carried out in pure oxygen at a pressure of one atmosphere. The measured parabolic oxidation rate constants have been compared with those calculated from grain boundary diffusion data obtained in our previous work, using a grain boundary diffusion model for the oxidation process. The quantitative agreement between measured and calculated oxidation rates shows c...read more
Citations
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Influence of alloying elements on the elastic properties of ternary and quaternary nickel-base superalloys
Yun-Jiang Wang,Chong-Yu Wang +1 more
TL;DR: In this article, the influence of the alloying elements Co, Cr, Ta, Re, and Ru on the elastic properties of ternary and quaternary nickel-base superalloys is systematically studied by the first-principles pseudopotential method.
Journal ArticleDOI
Atomistic Modeling-Based Design of Novel Materials
David Holec,Liangcai Zhou,Helmut Riedl,Christian Koller,Paul H. Mayrhofer,Martin Friák,Mojmír Šob,Mojmír Šob,Mojmír Šob,Fritz Körmann,Fritz Körmann,Jörg Neugebauer,Denis Music,Markus Hartmann,Franz Dieter Fischer +14 more
TL;DR: In this article, the authors briefly introduce modeling approaches employed in materials science, their principles and fields of application, and focus on atomistic modeling methods, mostly quantum mechanical ones but also Monte Carlo and classical molecular dynamics.
Journal ArticleDOI
Influence of single-walled carbon nantotubes structure and density on the ductility of cement paste
A. Lushnikova,A. Zaoui +1 more
TL;DR: In this article, the authors investigated the possibility of using new reinforcing material, such as carbon nanotubes (CNTs), into the cement matrix and created different atomic models with various CNTs types.
Journal ArticleDOI
Structural and Thermoelectronic Properties of Chalcopyrite MgSiX2 (X = P, As, Sb)
TL;DR: In this article, the structural, electronic, optical, and mechanical properties of the magnesium-based chalcopyrites MgSiP2, mgSiAs2, and mgsSiSb2 were explored using density functional theory with five different generalized gradient approximation (GGA) functionals.
Journal ArticleDOI
Ab initio prediction of the elastic, electronic and optical properties of a new family of diamond-like semiconductors, Li2HgMS4 (M = Si, Ge and Sn)
S. Alnujaim,A. Bouhemadou,A. Bedjaoui,S. Bin-Omran,Yarub Al-Douri,Yarub Al-Douri,Rabah Khenata,S. Maabed +7 more
TL;DR: In this article, a comprehensive DFT-based ab initio calculations of the structural parameters, elastic constants and related properties, electronic structures and optical constants of new quaternary diamond-like compounds, Li2HgMS4 (M = Si, Ge and Sn), which are novel promising infrared nonlinear optical materials were performed.
References
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Journal ArticleDOI
Beitrag zur Theorie des Anlaufvorgangs
TL;DR: The Mechanismus des Diffusionsvorgangs is still weitgehend unbekannt as discussed by the authors, i.e., the Diffusion of mindestens einem der beiden Bestandteile durch die Anlaufschicht is notwendig.
Journal ArticleDOI
The diffusion of 63Ni along grain boundaries in nickel oxide
A. Atkinson,R. I. Taylor +1 more
TL;DR: The product of the grain boundary diffusion coefficient and width, D′δ, has been measured directly for the diffusion of 63Ni along grain boundaries in high-purity NiO as discussed by the authors.
Journal ArticleDOI
The role of oxide microstructure and growth stresses in the high-temperature scaling of nickel
F. N. Rhines,J. S. Wolf +1 more
TL;DR: In this article, the formation of new nickel oxide upon boundaries of columnar grains where nickel diffusing through the oxide crystals, meets oxygen, diffusing along grain boundaries is identified as the primary cause of this stress.
Journal ArticleDOI
The diffusion of Ni in the bulk and along dislocations in NiO single crystals
A. Atkinson,R. I. Taylor +1 more
TL;DR: In this paper, diffusion profiles of 63Ni tracer in single crystals of NiO following anneals at 522°-1000°C have been determined by a radio-frequency sputter-sectioning technique.
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