An atomic mechanism for the boson peak in metallic glasses

The boson peak in metallic glasses is modeled in terms of local structural shear rearrangements. Using Eshelby's solution of the corresponding elasticity theory problem (J. D. Eshelby, Proc. Roy. Soc. A241, 376 (1957)), one can calculate the saddle point energy of such a structural rearrangement. The neighbourhood of the saddle point gives rise to soft resonant vibrational modes. One can calculate their density, their kinetic energy, their fourth order potential term and their coupling to longitudinal and transverse sound waves.Comment: 9 pages, 7 figures, 31 references, contribution to 11th International Workshop on Complex Systems, Andalo (Italy), March 200

Theoretical and methodological approaches to the determination of the "capital of enterprise" economic essence

Розглянуто основні підходи до обґрунтування сутності поняття "капітал підприємства". Сформовано власне визначення категорії "капітал" підприємства як матеріальні, грошові та нематеріальні ресурси, що авансовано у формування активів підприємства, необхідних для здійснення його господарської діяльності в довгостроковій перспективі, з метою отримання доходу та прибутку. Визначено склад взаємопов'язаних і взаємообумовлених внутрішніх і зовнішніх факторів, що впливають на структуру капіталу підприємства та визначають можливості управління ним.The main approaches to substantiating the essence of the concept of "capital of an enterprise" are considered. The actual definition of the category of "capital" of the enterprise as material, monetary and intangible resources, which was advanced in forming the assets of an enterprise necessary for its economic activity in the long run, was formed for the purpose of obtaining income and profits. The composition of interconnected and mutually determined internal and external factors influencing the structure of the enterprise capital and determine the possibilities of management of it are determined. The internal factors determining the peculiarities of the formation and composition of the capital of enterprises are: the organizational and legal form of the enterprise's activity, the existing capital structure, the level of profitability of the operating acti vity, the size of the enterprise and the stage of its life cycle, the degree of financial stability, the priorities of owners and management in choosing a method of financial provision, etc. External factors are the following: the state of the legislative process, the level of administrative influence on the economy of enterprises, the stability of the commodity market, the financial market situation, the tax burden on the enterprise, the ratio of creditors and investors to a particular enterprise, the degree of credit risk and the level of potential of the banking system, tendencies of development of other branches of economy

Nucleation mechanism for the direct graphite-to-diamond phase transition

Graphite and diamond have comparable free energies, yet forming diamond from graphite is far from easy. In the absence of a catalyst, pressures that are significantly higher than the equilibrium coexistence pressures are required to induce the graphite-to-diamond transition. Furthermore, the formation of the metastable hexagonal polymorph of diamond instead of the more stable cubic diamond is favored at lower temperatures. The concerted mechanism suggested in previous theoretical studies cannot explain these phenomena. Using an ab initio quality neural-network potential we performed a large-scale study of the graphite-to-diamond transition assuming that it occurs via nucleation. The nucleation mechanism accounts for the observed phenomenology and reveals its microscopic origins. We demonstrated that the large lattice distortions that accompany the formation of the diamond nuclei inhibit the phase transition at low pressure and direct it towards the hexagonal diamond phase at higher pressure. The nucleation mechanism proposed in this work is an important step towards a better understanding of structural transformations in a wide range of complex systems such as amorphous carbon and carbon nanomaterials

Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4

An extensive theoretical study is performed for wide bandgap crystalline oxides and nitrides, namely, SiO_{2}, GeO_{2}, Al_{2}O_{3}, Si_{3}N_{4}, and Ge_{3}N_{4}. Their important polymorphs are considered which are for SiO_{2}: $\alpha$-quartz, $\alpha$- and $\beta$-cristobalite and stishovite, for GeO_{2}: $\alpha$-quartz, and rutile, for Al_{2}O_{3}: $\alpha$-phase, for Si_{3}N_{4} and Ge_{3}N_{4}: $\alpha$- and $\beta$-phases. This work constitutes a comprehensive account of both electronic structure and the elastic properties of these important insulating oxides and nitrides obtained with high accuracy based on density functional theory within the local density approximation. Two different norm-conserving \textit{ab initio} pseudopotentials have been tested which agree in all respects with the only exception arising for the elastic properties of rutile GeO_{2}. The agreement with experimental values, when available, are seen to be highly satisfactory. The uniformity and the well convergence of this approach enables an unbiased assessment of important physical parameters within each material and among different insulating oxide and nitrides. The computed static electric susceptibilities are observed to display a strong correlation with their mass densities. There is a marked discrepancy between the considered oxides and nitrides with the latter having sudden increase of density of states away from the respective band edges. This is expected to give rise to excessive carrier scattering which can practically preclude bulk impact ionization process in Si_{3}N_{4} and Ge_{3}N_{4}.Comment: Published version, 10 pages, 8 figure

Tuning hardness in calcite by incorporation of amino acids

Structural biominerals are inorganic/organic composites that exhibit remarkable mechanical properties. However, the structure–property relationships of even the simplest building unit—mineral single crystals containing embedded macromolecules—remain poorly understood. Here, by means of a model biomineral made from calcite single crystals containing glycine (0–7 mol%) or aspartic acid (0–4 mol%), we elucidate the origin of the superior hardness of biogenic calcite. We analysed lattice distortions in these model crystals by using X-ray diffraction and molecular dynamics simulations, and by means of solid-state nuclear magnetic resonance show that the amino acids are incorporated as individual molecules. We also demonstrate that nanoindentation hardness increased with amino acid content, reaching values equivalent to their biogenic counterparts. A dislocation pinning model reveals that the enhanced hardness is determined by the force required to cut covalent bonds in the molecules