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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First-principles prediction of the transition from graphdiyne to a superlattice of carbon nanotubes and graphene nanoribbons
TL;DR: In this article, the authors proposed a possible transition of graphdiyne to a novel carbon allotrope (h-carbon) whose structure is a superlattice of carbon nanotubes and graphene nanoribbons.
Journal ArticleDOI
Evolutionary metadynamics: a novel method to predict crystal structures
TL;DR: Oganov et al. as mentioned in this paper used the cell shape as collective variable and evolutionary variation operators developed in the context of the USPEX method to find stable and metastable states for Al2SiO5, SiO2, MgSiO3, and carbon.
Journal ArticleDOI
Thermoelectric and mechanical properties of gapless Zr 2 MnAl compound
Saleem Yousuf,Dinesh C. Gupta +1 more
TL;DR: In this article, the elastic and magnetic properties of Zr2MnAl full-Heusler alloys within the first-principles density functional theory were studied and the lattice constant, magnetic moment, bulk modulus and density of states were calculated using the full potential linearized augmented plane wave method.
Journal ArticleDOI
Phase Stability and Physical Properties of Manganese Borides: A First-Principles Study
TL;DR: In this article, the thermodynamic and mechanical stabilities for the Mn-B system were investigated using the first-principles calculations method with density functional theory, and the negative formation enthalpies of Mn2B-Al2Cu were investigated.
Journal ArticleDOI
Modeling of the electronic structure, chemical bonding, and properties of ternary silicon carbide Ti3SiC2
TL;DR: In this article, the authors considered the possibilities of current ab initio methods for the analysis and prediction of structural, cohesive, mechanical properties, non-stoichiometry and doping effects, the description of electronic characteristics and features of the chemical bonding in nanolaminates.
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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