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http://elibrary.kdpu.edu.ua/xmlui/handle/123456789/11843| Назва: | Зміщення зарядів у п’єзоелектричних матеріалах, механічно деформованих зовнішньою силою |
| Автори: | Задорожній, Віталій Миколайович |
| Ключові слова: | п'єзоелектричні ефекти плівка монохалькогенідів IV групи вільно підвішена плівка HfO2 кластер HfO2 полімер (L-молочної] кислоти) полімер нейлон-11 функціонал електронної густини сили стиснення вигин скручування псевдопотенціал з перших принципів просторові розподіли густини валентних електронів кулонівські потенціали заряди на окремих атомах |
| Дата публікації: | 2025 |
| Видавництво: | Криворізький державний педагогічний університет |
| Бібліографічний опис: | Задорожній В. М. Зміщення зарядів у п’єзоелектричних матеріалах, механічно деформованих зовнішньою силою : дисертація на здобуття наукового ступеня доктора філософії за спеціальністю 104 Фізика та астрономія / наук. керівник - доктор фізико-математичних наук, професор Р. М. Балабай ; Криворізький державний педагогічний університет. Кривий Ріг, 2025. 158 с. |
| Короткий огляд (реферат): | Виконано теоретичні розрахунки з використанням функціоналу електронної густини, псевдопотенціалу із перших принципів, власного програмного коду щодо встановлення кореляції між атомною будовою різних матеріалів та їх п’єзоелектричними властивостями. Досліджено п’єзоелектричні ефекти у двовимірних плівках монохалькогенідів IV групи (GeS, GeSe). Розраховано просторові розподіли густини валентних електронів і кулонівського потенціалу в поперечному напрямку плівок з парною кількістю моношарів (центросиметричних) і з непарною кількістю (нецентросиметричних) при механічній дії. Встановлено, що плівки, що складаються із двох моношарів (бішар), які взаємодіють між собою слабкими силами Ван дер Ваальса та мають сильні ковалентно-іонні взаємодії всередині моношарів, мають рельєф розподілу електричного потенціалу більш крутим у напрямку від області між моно-шарами до зовнішньої сторони плівки. При цьому, значна різниця потенціалів формується, саме, на одному моношарі, але за умови, що він є складовою частиною бішару, тобто в атомній системі, яка має центр симетрії. Тоді як на ізольованих моношарах, що не мають центра інверсії формується потенціал, розподіл якого не призводить до появи помітної різниці потенціалів поперек плівки. Досліджено п’єзоелектричні ефекти в нескінченній вільно підвішеній плівці HfO2 та кластері HfO2 при механічній дії. Розраховано просторові розподіли густини валентних електронів, сили, що діють на окремий атом з боку електронної та іонної підсистем плівки/кластеру, кулонівські потенціали. Встановлено, що в наноплівках HfO2 спостерігається поляризаційний розподіл зарядів валентних електронів, що призводить до п’єзоелектричних ефектів, тоді як у нанокластерах HfO2 розподіл зарядів залишається рівномірним як у нестиснутому, так і в стислому стані. Досліджено п’єзоелектричні ефекти в полімері (L-молочної кислоти) при механічній дії. Розраховано просторові розподіли густини валентних електронів, кулонівські потенціали у різних напрямках фрагмента полімеру PLLA та зарядових станів його окремих атомів. Встановлено, що лише один фрагмент полімерного ланцюга дозволяє визначити характер зарядової поляризації валентних електронів та іонів при механічній деформації. Розраховано просторові розподіли густини валентних електронів, заряди на окремих атомах і кулонівські потенціали на сусідніх ланцюгах кристалічної α-фази нейлону-11 за механічної дії. Показано, що розподіл поляризаційного заряду валентних електронів, який призводить до п'єзоелектричних ефектів, зосереджено в області міжланцюгової взаємодії полімеру і не руйнується слабкими деформаціями. |
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