Сравнение потенциалов межатомного взаимодействия при моделировании упругих характеристик псевдо-графеновых кристаллов
DOI:
https://doi.org/10.33910/2687-153X-2023-4-4-149-156Ключевые слова:
молекулярная динамика, псевдографен, упругие свойства, дисклинация, дефектная структураАннотация
В настоящей работе проведено моделирование механических характеристик псевдо-графеновых кристаллов G5-7v1, G5-6-7v2, G4-8v1, G5-6-8v2, G5-6-8v4, G5-8v1, которые включают в себя плотные сетки разнознаковых клиновых дисклинаций. Для исследования рассматриваемых кристаллов использовался метод молекулярной динамики. Было представлено сравнение значений упругих характеристик графена и псевдо-графена, полученных с помощью потенциалов межатомного взаимодействия AIREBO, Tersoff и LCBOP. Продемонстрирована ограниченность применения данных потенциалов при моделировании пcевдо-графеновых кристаллов. В результате работы сделан вывод о необходимости модернизации существующих потенциалов межатомного взаимодействия для углеродных аллотропов или создания нового.
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Copyright (c) 2023 Рожков Михаил Александрович, Абраменко Никита Дмитриевич, Смирнов Андрей Михайлович, Колесникова Анна Львовна, Романов Алексей Евгеньевич
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