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Расчет теплоемкости и среднеквадратичных смещений твердого раствора NiAl по фононным спектрам

Расчет теплоемкости и среднеквадратичных смещений твердого раствора NiAl по фононным спектрам

Abstract

The article presents the dynamic model based on the previously developed technique which considers an interaction between the atoms in the first two coordination spheres for a crystal NiAl with the structure of CsCl. It discusses calculations of the dispersion curves and elastic constants made with the help of experimental data of neutron scattering. The curves of the phonon density of states are built. Each sublattice contribution to the crystal oscillation energy was estimated. The relations between the mean-square atomic displacements of each sub lattice as well as the heat capacity of crystals and the temperature are found

С использованием ранее разработанной методики построена динамическая модель, учитывающая взаимодействия между атомами на первых двух координационных сферах, для кристалла NiAl, имеющего структуру типа CsCl. Исходя из экспериментальных данных по нейтронному рассеянию, выполнены расчеты дисперсионных кривых и упругих констант. Построены кривые плотности фононных состояний, а также рассчитан вклад каждой подрешетки в энергию колебаний кристалла. По этим данным определена зависимость среднеквадратичных смещений атомов каждой подрешетки и теплоемкости кристалла от температуры

Keywords

КРИСТАЛЛИЧЕСКАЯ РЕШЕТКА, ДИНАМИЧЕСКАЯ МОДЕЛЬ, МЕЖАТОМНОЕ ВЗАИМОДЕЙСТВИЕ, ДИСПЕРСИОННЫЕ КРИВЫЕ, УПРУГИЕ КОНСТАНТЫ, ФОНОННЫЙ СПЕКТР, СРЕДНЕКВАДРАТИЧНОЕ СМЕЩЕНИЕ, ТЕПЛОЕМКОСТЬ

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
bronze