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TY - JOUR
AU - Владимир Иванович Иордан
AU - Игорь Александрович Шмаков
PY - 2023/03/28
Y2 - 2024/11/25
TI - Распознавание синтезируемых интерметаллических прослоек на границе раздела в наночастицах со структурой Ti@Al «ядро — оболочка» на основе молекулярнодинамического моделирования
JF - Известия Алтайского государственного университета
JA - Известия АлтГУ
VL - 0
IS - 1(129)
SE - Физика
DO - 10.14258/izvasu(2023)1-04
UR - http://izvestiya.asu.ru/article/view/%282023%291-04
AB - Представлены результаты применения ранее разработанного авторами нового метода, предназначенного для распознавания пространственных 3D-распределений синтезируемых интерметаллидов в объеме наночастицы на основе предварительно вычисленных наборов 3D-распределений плотности вещества. Набор 3D-распределений плотности вещества в объеме кубической наночастицы со структурой Ti@Al «ядро — оболочка» соответствует набору последовательных моментов времени и рассчитывается на основе результатов компьютерного молекулярно-динамического моделирования саморас-пространяющегося высокотемпературного синтеза в наночастице. По результатам вычислительных экспериментов, проведенных с помощью программного пакета LAMMPS, выполнены термический и микро-структурный анализы с подтверждением многоста-дийности механизма образования интерметаллических фаз по ходу реакции СВС в реакционной среде Ti-Al. Рассчитаны наборы 3D-распределений плотности вещества и 3D-распределений синтезируемых интерметаллидов в объеме наночастицы, соответствующие последовательности моментов времени. В статье показано преимущество метода распознавания 3D-распределений синтезируемых интерме-таллидов, предложенного авторами, над методами подобного анализа, встроенными в программный пакет OVITO.
ER -