A comparison of interatomic interaction potentials in modeling elastic properties of pseudo-graphene crystals

Михаил Александрович Рожков; Никита Дмитриевич Абраменко; Андрей Михайлович Смирнов; Анна Львовна Колесникова; Алексей Евгеньевич Романов

doi:10.33910/2687-153X-2023-4-4-149-156

Авторы

Михаил Александрович Рожков Университет ИТМО https://orcid.org/0000-0001-7350-0717
Никита Дмитриевич Абраменко Университет ИТМО https://orcid.org/0009-0003-8538-5113
Андрей Михайлович Смирнов Университет ИТМО https://orcid.org/0000-0002-7962-6481
Анна Львовна Колесникова Институт проблем машиноведения РАН https://orcid.org/0000-0003-4116-4821
Алексей Евгеньевич Романов Университет ИТМО https://orcid.org/0000-0003-3738-408X

DOI:

https://doi.org/10.33910/2687-153X-2023-4-4-149-156

Ключевые слова:

молекулярная динамика, псевдографен, упругие свойства, дисклинация, дефектная структура

Аннотация

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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Сравнение потенциалов межатомного взаимодействия при моделировании упругих характеристик псевдо-графеновых кристаллов

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