INFLUENCE OF THE SIZE EFFECT ON THE REGULARITIES OF THE STRUCTURE FORMATION IN BIMETALLIC Au-Co NANOPARTICLES

В данной работе методом молекулярной динамики с использованием потенциала сильной связи исследовались биметаллические наночастицы Au - Co трёх стехиометрических составов различного размера. Установлены закономерности структурообразования, описаны их характерные особенности. В частности, в составах с 50ат.% и 75ат.% содержанием Au образуются множественные малые ядра локальной икосаэдрической симметрии. Только в составе Co -25ат.% Au с увеличением размера частиц преобладают кристаллические фазы. Выявлены составы, в которых внутренняя симметрия наночастицы определена наличием одного икосаэдра, либо сверхструктуры из нескольких икосаэдров. Рассчитаны концентрационные зависимости энергии смешения биметаллической наночастицы Au - Co. Показано, что в определённом диапазоне размеров существуют концентрационные составы, при которых биметаллический наносплав может проявлять нестабильность. С использованием калорических кривых потенциальной части внутренней энергии определены температуры кристаллизации. Установлено, что температура кристаллизации демонстрирует умеренный, либо существенный, в зависимости от состава, рост с увеличением размера биметаллических наночастиц Au - Co. This work studied bimetallic Au - Co nanoparticles of three stoichiometric compositions of various sizes by the molecular dynamics method using the tight-binding potential. The regularities of structure formation are established, their characteristic features are described. In particular, in compositions with 50at% and 75at% Au content, multiple small nuclei of local icosahedral symmetry are formed. Crystalline phases prevail only in the Co - 25 at% Au composition with an increase in the particle size. Compositions are revealed in which the internal symmetry of a nanoparticle is determined by the presence of one icosahedron or a superstructure of several icosahedrons. The concentration dependences of the mixing energy of a bimetallic Au - Co nanoparticle are calculated. It is shown that there are concentrations of compositions at which bimetallic nanoalloys can exhibit instability in a certain size range. Crystallization temperatures were determined using the caloric curves of the potential part of the internal energy. It was found that the crystallization temperature demonstrates a moderate or significant, depending on the composition as well as growth with an increase in the size of bimetallic Au - Co nanoparticles.

REGULARITIES OF STRUCTURE FORMATION IN BIMETALLIC NANOPARTICLES WITH DIFFERENT CRYSTALLIZATION TEMPERATURES

В данной работе исследуются закономерности структурообразования на примере биметаллических наночастиц Au - Ag, Ti - Al, Ti - V. Данные биметаллические наночастицы обладают различным размерным несоответствием и различной температурой кристаллизации. Проведены серии молекулярно-динамических экспериментов, по результатам которых проанализированы конечные конфигурации с наименьшей энергией и получены концентрационные зависимости энергии смешения. Анализ концентрационных зависимостей энергии смешения позволяет прогнозировать составы и размеры биметаллических наночастиц, которые могут проявлять нестабильность, как например для биметаллических наночастиц Ti - V. Асимметричность отдельных концентрационных зависимостей энергии смешения свидетельствуют о специфических структурных превращениях, характерных именно для данного состава и размера. Установлено, что для биметаллических наночастиц Au - Ag, Ti - Al характерна структурная сегрегация, и она активно проявляется при малых концентрациях более легкоплавкого компонента. Конкурирующими фазами в данном случае выступают ГЦК и ГПУ фазы. Кроме того, для средних из рассматриваемых в статье размеров исследована зависимость температуры кристаллизации от состава биметаллических наночастиц. In this work, of the structure formation was investigated using Au - Ag, Ti - Al, Ti - V bimetallic nanoparticles as the patterns. These bimetallic nanoparticles have different atomic size mismatches and different crystallization temperatures. A series of molecular dynamics experiments was carried out. Based on their results, the final configurations with the lowest energy were analyzed and the concentration dependences of the mixing energy were obtained. An analysis of the concentration dependences of the mixing energy makes it possible to predict the compositions and sizes of bimetallic nanoparticles, which can exhibit instability, such as for Ti - V bimetallic nanoparticles. The asymmetry of individual concentration dependences of the mixing energy is evidence of specific structural transformations characteristic for the given composition and size. It has been established that structural segregation is characteristic for Au - Ag,Ti - Al bimetallic nanoparticles and it is actively manifested at low concentrations of a more low-melting component. The competing phases in this case are fcc and hcp phases. In addition, for the average sizes considered in the article, the dependence of the crystallization temperature on the composition of bimetallic nanoparticles was investigated.

The interdiffusion in liquid alloys of alkali metals with lead

The mutual diffusion in liquid cesium-lead alloys containing from 20 to 70 at.% Pb is investigated by a gamma-ray attenuation technique. The obtained data are compared with the results of similar studies for Li-Pb, Na-Pb, and K-Pb melts, carried out by us earlier. The concentration dependences of the interdiffusion coefficient for alkali-lead liquid systems demonstrate pronounced maxima in the vicinity of 20 or 50 at.% Pb. These phenomena confirm a tendency for chemical short-range ordering in liquid alloys.

Lithium-Cation Conductivity of Solid Solutions in Li6-xZr2-xAxO7 (A = Nb, Ta) Systems

Li6-xZr2-xAxO7 (A = Nb; Ta) system with 0 < x < 0.30 is synthesized by glycine-nitrate method. Boundaries of solid solutions based on monoclinic Li6Zr2O7 are determined; temperature (200–600 °C) and concentration dependences of conductivity are investigated. It is shown that monoclinic Li6Zr2O7 exhibits better transport properties compared to its triclinic modification. Li5.8Zr1.8Nb(Ta)0.2O7 solid solutions have a higher lithium-cation conductivity at 300 °C compared to solid electrolytes based on other lithium zirconates due the “open” structure of monoclinic Li6Zr2O7 and a high solubility of the doping cations.

An experimental investigation of the saturated vapor pressure of solutions proL pane in compressor oils in the presence of fullerene C60 in oil

An investigation of the saturated vapor pressure for the solutions of propane in the two type of industrial compressor oils ProEco®RF22S and RENISO SP46, also as in oil ProEco®RF22S containing fullerene C60 6.837·10-4kg·kg-1is presented in this paper. The measurement of the saturated vapor pressure was conducted using a static method in a temperature range (273…333) K and thepropanemass fraction (0.11…0.595) kg·kg-1. An analysis revealed that the expanded uncertainties of the measured saturated vapor pressure do not exceed 0.0419·105Pafor solutionpropane/ProEco®RF22S,0.0716·105Pa for solution propane /RENISO SP46, and 0.0095·105Pa for solution propane/ProEco®RF22 Scontaining C60.The temperature and concentration dependences of the saturated vapor pressure for the object of study have been discussed. The excess of saturated vapor pressure for the solution of propane in oil ProEco®RF22S over the pressure of the solution of propane in oil RENISO SP46 reaches 1.5 105 Pa at a temperature of 330 K and propane fractionof 0.1 kg·kg-1. This effect decreases with temperature decreasing and propane fraction increasing.It was proven that the additive of the fullerene C60 increase the saturated vapor pressure of the solution propane/ProEco® RF22S up to 0.4·105Pa at low temperature and low propane mass fraction insolution. The results obtained proved the expediency of the introduction in the industry the solution of propane/compressor oil ProEco® RF22Scontaining the fullerene C60 as working fluid of vapor compression refrigeration system. The ability of C60additive in oil to increase the saturated vapor pressure of considered working fluid will contribute to increasing the energy efficiency of refrigeration systems.

Influence of small additives of germanium on the physical properties of chalcogenide glasses based on composition As30.5S44.5I25

Advanced for the infrared region of the spectrum chalcogenide glass composition As30.5S44.5I25 with small germanium additives were investigated. The concentration dependences of some physical and chemical properties indicate an increase in the performance of glasses due to the modification of the glass network. The character of the change in the short-wavelength absorption edge with an increase in the content of germanium atoms had an exponential character, shifting from 597 to 582 nm. A non-monotonic dependences were also found for the values of density, refractive index, and glass transition temperature. A joint analysis of the results obtained and structural studies described in the literature for similar glass systems made it possible to propose possible structural groups of glass compositions under investigation.