Physics and phenomenology of strain hardening: the FCC case

http://ronald-wagner.de/diss/html/lit/share/surfsci411(98)186.pdf

The surface energy of metals

Despite the imminent commercial introduction of Li-ion batteries in electric drive vehicles and their proposed use as enablers of smart grids based on renewable energy technologies, an intensive quest for new electrode materials that bring about improvements in energy density, cycle life, cost, and safety is still underway. This Progress Report highlights the recent developments and the future prospects of the use of phases that react through conversion reactions as both positive and negative electrode materials in Li-ion batteries. By moving beyond classical intercalation reactions, a variety of low cost compounds with gravimetric specific capacities that are two-to-five times larger than those attained with currently used materials, such as graphite and LiCoO(2), can be achieved. Nonetheless, several factors currently handicap the applicability of electrode materials entailing conversion reactions. These factors, together with the scientific breakthroughs that are necessary to fully assess the practicality of this concept, are reviewed in this report.

Beyond Intercalation-Based Li-Ion Batteries: The State of the Art and Challenges of Electrode Materials Reacting Through Conversion Reactions

Photoreduction of CO2 into sustainable and green solar fuels is generally believed to be an appealing solution to simultaneously overcome both environmental problems and energy crisis. The low selectivity of challenging multi-electron CO2 photoreduction reactions makes it one of the holy grails in heterogeneous photocatalysis. This Review highlights the important roles of cocatalysts in selective photocatalytic CO2 reduction into solar fuels using semiconductor catalysts. A special emphasis in this review is placed on the key role, design considerations and modification strategies of cocatalysts for CO2 photoreduction. Various cocatalysts, such as the biomimetic, metal-based, metal-free, and multifunctional ones, and their selectivity for CO2 photoreduction are summarized and discussed, along with the recent advances in this area. This Review provides useful information for the design of highly selective cocatalysts for photo(electro)reduction and electroreduction of CO2 and complements the existing reviews on various semiconductor photocatalysts.

Cocatalysts for Selective Photoreduction of CO2 into Solar Fuels.

Achieving mastery over the synthesis of metal nanocrystals has emerged as one of the foremost scientific endeavors in recent years. This intense interest stems from the fact that the composition, size, and shape of nanocrystals not only define their overall physicochemical properties but also determine their effectiveness in technologically important applications. Our aim is to present a comprehensive review of recent research activities on bimetallic nanocrystals. We begin with a brief introduction to the architectural diversity of bimetallic nanocrystals, followed by discussion of the various synthetic techniques necessary for controlling the elemental ratio and spatial arrangement. We have selected key examples from the literature that exemplify critical concepts and place a special emphasis on mechanistic understanding. We then discuss the composition-dependent properties of bimetallic nanocrystals in terms of catalysis, optics, and magnetism and conclude the Review by highlighting applications that h...

Bimetallic Nanocrystals: Syntheses, Properties, and Applications

We have performed an ab initio study of the surface energy and the work function for six close-packed surfaces of 40 elemental metals by means of a Green's-function technique, based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations. The results are in excellent agreement with a recent full-potential, all-electron, slab-supercell calculation of surface energies and work functions for the 4d metals. The present calculations explain the trend exhibited by the surface energies of the alkali, alkaline earth, divalent rare-earth, 3d, 4d, and 5d transition and noble metals, as derived from the surface tension of liquid metals. In addition, they give work functions which agree with the limited experimental data obtained from single crystals to within 15%, and explain the smooth behavior of the experimental work functions of polycrystalline samples as a function of atomic number. It is argued that the surface energies and work functions calculated by present day ab initio methods are at least as accurate as the experimental values.

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Surface energy and work function of elemental metals.

We have calculated magnetic moments, work functions, and surface energies for several of the most closely packed surfaces of iron, cobalt, and nickel by means of a spin-polarised Green's-function technique based on the linear muffin-tin orbitals method within the tight-binding and atomic sphere approximations. We find enhanced spin moments at all the surfaces considered except for Ni fcc(111), where the moment at the surface reverts to its bulk value. This is in close agreement with earlier slab calculations

/pdf/surface-magnetism-in-iron-cobalt-and-nickel-zblx1vwjge.pdf

Surface magnetism in iron, cobalt, and nickel.

We have performed ab initio calculations of twin, intrinsic, and extrinsic face-centered-cubic stacking faults for all the 3d, 4d, and 5d transition metals by means of a Green's-function technique, based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations The results are in excellent agreement with recent layer Korringa-Kohn-Rostoker Green's-function calculations where stacking-fault energies for Ni, Cu, Rh, Pd, Ag, Ir, and Au were found by means of the so-called force theorem We find that the self-consistent fault energies for all the metals in the three transition series vary with atomic number essentially as the calculated structural energy differences between the face-centered-cubic and the hexagonal-close-packed phases In addition we find that the simple relations between the different types of fault energies predicted by models based on the local atomic coordination are obeyed to a high degree of accuracy

/pdf/calculated-stacking-fault-energies-of-elemental-metals-3f5ictx8vs.pdf

Calculated stacking-fault energies of elemental metals

We have performed ab initio calculations of the energies of antiphase boundaries as well as complex and superlattice intrinsic stacking faults in nine intermetallic compounds observed in the face-centered-cubic L${1}_{2}$ and ${\mathit{DO}}_{22}$ structures. The calculations were performed by means of a Green's function technique based on the linear-muffin-tin-orbitals method within the tight-binding and atomic-sphere approximations.

/pdf/ab-initio-study-of-antiphase-boundaries-and-stacking-faults-46vs7hxa2c.pdf

Ab initio study of antiphase boundaries and stacking faults in L12 and DO22 compounds.

/pdf/self-consistent-green-s-function-technique-for-bulk-and-3lf90qxu5v.pdf

N. M. Rosengaard

Papers

Surface energy and work function of elemental metals.

Surface magnetism in iron, cobalt, and nickel.

Calculated stacking-fault energies of elemental metals

Ab initio study of antiphase boundaries and stacking faults in L12 and DO22 compounds.

Self-consistent green's-function technique for bulk and surface impurity calculations : surface core-level shifts by complete screening