Используя метод молекулярной динамики в работе проведено исследование существования дискретного бризера в модельных кристаллах на основе Al и Pt с различной стехиометрией. В этих кристаллах рассчитан фононный спектр, а так же проведен анализ возможности существования дискретных бризеров в объёме кристалла на атомах Al. Моделирование осуществлялось на основе применения компьютерной программы LAMMPS Molecular Dynamics Simulator. Модели сплавов Al и Pt с различной кристаллической структурой созданы на основе материалов из базы данных The Materials Project. Кристаллы необходимых для моделирования размеров получены на основе элементарных ячеек из базы материалов с помощью приложения Atomsk. Для расчетов межатомного взаимодействия применялся ЕАМ-потенциал, который был получен методом погружённого атома. Using the method of molecular dynamics, we studied the existence of a discrete breather in model crystals based on Al and Pt with different stoichiometry. In these crystals, the phonon spectrum was calculated, and an analysis was made of the possibility of the existence of discrete breathers in the bulk of the crystal on Al atoms. The simulation was carried out on the basis of the computer program LAMMPS Molecular Dynamics Simulator. Models of Al and Pt alloys with different crystal structures are based on materials from The Materials Project database. The crystals of the sizes necessary for modeling were obtained on the basis of elementary cells from the database of materials using the Atomsk application. To calculate the interatomic interaction, the EAM potential was used, which was obtained by the embedded atom method.
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