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In this work, the synthesis and computer modeling of high entropy alloys (HEA) for a hydrogen energy. The computer modeling was used for the evaluation of chemical element list and chemical composition of HEA. Selected composition of four, five and six elements HEA were synthesized by the technique. Часть исследований выполнена на ЦКП «Урал-М» ИМЕТ УрО РАН. Работа поддержана государственным заданием ИМЕТ УрО РАН.

Авторы выражают благодарность академику РАН А. А. Ремпелю за поддержку работы и полезное обсуждение. The work is devoted to the study of the permeability and diffusion of hydrogen atoms in pure vanadium and in vanadium with oxygen and sulfur impurities by the method of first-principle molecular dynamics in the temperature range from 500 to 900 K. The partial functions of the radial distribution of atoms in the presence and absence of hydrogen are calculated and the nature of the motion and the nature of the short-range order are analyzed. Работа посвящена исследованию проницаемости и диффузии атомов водорода в чистом ванадии и в ванадии с примесями кислорода и серы методом первопринципной молекулярной динамики в температурном интервале от 500 до 900 К. Рассчитаны парциальные функции радиального распределения атомов при наличии и отсутствии водорода и проанализирован характер движения и характер ближнего порядка. Работа выполнена в рамках госзадания ИМЕТ УрО РАН.

© 2016 American Chemical Society.The enthalpies of formation of 2-, 3-, and 4-CH3-benzamide, as well as for 2-CH3O-benzamide, were measured by using combustion calorimetry. Vapor pressures of the isomeric CH3- and CH3O-benzamides were measured by using the transpiration method. The enthalpies of sublimation/vaporization of these compounds at 298 K were obtained from temperature dependencies of vapor pressures. The enthalpies of solution of the isomeric CH3- and CH3O-benzamides were measured with solution calorimetry. The enthalpies of sublimation of m- and p-substituted benzamides were independently derived with help of a solution calorimetry-based procedure. The enthalpies of fusion of the CH3-benzamides were derived from differential scanning calorimetry measurements. Thermochemical data on CH3- and CH3O-benzamides were collected, evaluated, and tested for internal consistency. A simple incremental procedure was suggested for a quick appraisal of vaporization enthalpies of substituted benzamides. The high-level G4 quantum-chemical method was used for mutual validation of the experimental and theoretical gas-phase enthalpies of formation. A remarkable ability of the G4-based atomization procedure to calculate reliable enthalpies of formation was established for the set of aliphatic and aromatic amides. An outlook for the proper validation of the G4-AT procedure was discussed.