МОДЕЛИРОВАНИЕ ДЕФОРМАЦИОННОГО ПОВЕДЕНИЯ НИОБИЯ И ЕГО НАНОПЛЕНОК: СТРУКТУРНЫЕ ИЗМЕНЕНИЯ И ОСТАТОЧНЫЕ НАПРЯЖЕНИЯ

Федотов, А.Ю.; Виноградов, Ф.А.

doi:10.15593/perm.mech/2025.5.10

МОДЕЛИРОВАНИЕ ДЕФОРМАЦИОННОГО ПОВЕДЕНИЯ НИОБИЯ И ЕГО НАНОПЛЕНОК: СТРУКТУРНЫЕ ИЗМЕНЕНИЯ И ОСТАТОЧНЫЕ НАПРЯЖЕНИЯ

А.Ю. Федотов, Ф.А. Виноградов

Сведения об авторах

А.Ю. Федотов
Удмуртский федеральный исследовательский центр Уральского отделения Российской академии наук, Ижевск, Российская Федерация
Ф.А. Виноградов
Удмуртский федеральный исследовательский центр Уральского отделения Российской академии наук, Ижевск, Российская Федерация

https://doi.org/10.15593/perm.mech/2025.5.10

Работа посвящена исследованию механических свойств наноматериалов из ниобия. Исследования проводились при помощи атомистического математического моделирования с помощью метода молекулярной динамики. В качестве силового потенциала был использован модифицированный метод погруженного атома. В исследовании проведен комплексный анализ механических свойств кристаллического ниобия и его нанопленок с использованием математического моделирования, а также изучены остаточные напряжения при осаждении нанопленки кобальта. Для кристаллического ниобия установлено, что скорость деформации существенно влияет на неупругое поведение материала, в то время как упругий отклик (модуль Юнга ≈ 120 ГПа) демонстрирует высокую согласованность с литературными данными (погрешность 3,2 %), подтверждая адекватность модели. Разрушение образца происходит ближе к центру, сопровождаясь образованием зон разрыва при критической деформации, что указывает на послойную перестройку структуры. Исследование нанопленок ниобия выявило снижение модуля Юнга до 30 ГПа при толщине 3,3 нм, что объясняется эффектами микроразмеров, дефектами и границами зерен. Наблюдаемое перед разрушением чередование упорядоченных и неупорядоченных атомных зон подчеркивает роль структурной неоднородности. При осаждении 1,5 нм пленки кобальта на ниобиевую подложку выявлены колебательные изменения компонент тензора напряжений, связанные с тепловыми флуктуациями и локальным взаимодействием. Гидростатическое напряжение близко к нулю, что свидетельствует об отсутствии объемных деформаций. Ключевым выводом является доминирование упругих деформаций в подложке, несмотря на воздействие осаждаемых атомов. Работа демонстрирует высокую чувствительность механических свойств ниобия к структурным особенностям и внешним условиям. Полученные результаты значимы для проектирования наноустройств и покрытий, где критичны контроль остаточных напряжений и учет размерных эффектов.

Ключевые слова

ниобиймолекулярная динамикаматематическое моделированиеММПАLAMMPSмеханические свойствамодуль Юнгатензор напряженийнанопленкинанокомпозитосаждение.

Simulation of deformation behavior of niobium and its nanofilms: structural changes and residual stresses

The work is devoted to the study of mechanical properties of niobium nanomaterials. The studies were carried out using atomistic mathematical modeling using the molecular dynamics method. A modified embedded atom method was used as a force potential. The study carried out a comprehensive analysis of the mechanical properties of crystalline niobium and its nanofilms using mathematical modeling, and also studied the residual stresses during the deposition of a cobalt nanofilm. For crystalline niobium, it was found that the strain rate significantly affects the inelastic behavior of the material, while the elastic response (Young's modulus ≈ 120 GPa) demonstrates high consistency with literature data (error 3.2%), confirming the adequacy of the model. The destruction of the sample occurs closer to the center, accompanied by the formation of rupture zones at critical deformation, which indicates a layer-by-layer rearrangement of the structure. The study of niobium nanofilms revealed a decrease in Young's modulus to 30 GPa at a thickness of 3.3 nm, which is explained by microsize effects, defects and grain boundaries. The alternation of ordered and disordered atomic zones observed before failure emphasizes the role of structural inhomogeneity. When depositing a 1.5 nm cobalt film on a niobium substrate, oscillatory changes in the stress tensor components associated with thermal fluctuations and local interactions were revealed. Hydrostatic stress is close to zero, indicating the absence of volumetric deformations. The key conclusion is the dominance of elastic deformations in the substrate, despite the effect of deposited atoms. The work demonstrates a high sensitivity of the mechanical properties of niobium to structural features and external conditions. The results are important for the design of nanodevices and coatings, where control of residual stresses and consideration of size effects are critical.

Keywords

niobiummolecular dynamicsmathematical modelingMEAMLAMMPSmechanical propertiesYoung's modulusstress tensornanofilmsnanocompositedeposition.

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Опубликована: 17.12.2025
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Выпуск: № 5 (2025)

МОДЕЛИРОВАНИЕ ДЕФОРМАЦИОННОГО ПОВЕДЕНИЯ НИОБИЯ И ЕГО НАНОПЛЕНОК: СТРУКТУРНЫЕ ИЗМЕНЕНИЯ И ОСТАТОЧНЫЕ НАПРЯЖЕНИЯ

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Simulation of deformation behavior of niobium and its nanofilms: structural changes and residual stresses

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