Atomistic Determination of Stress Fields in Samples with Defects

K. A. Mushankova; L. V. Stepanova

doi:10.17804/2410-9908.2022.3.036-046

K. A. Mushankova, L. V. Stepanova

ATOMISTIC DETERMINATION OF STRESS FIELDS IN SAMPLES WITH DEFECTS

DOI: 10.17804/2410-9908.2022.3.036-046

The main goal of the study is the atomistic determination of the static stress-strain state at the crack tip in isotropic and anisotropic linearly elastic materials by the molecular dynamics method implemented in the open source LAMMPS (Large-scale Atomistic/Molecular Massively Parallel Simulator). An extensive class of computational experiments has been carried out for a single-crystal copper specimen with a central crack in the LAMMPS. The circumferential distributions of the stress tensor components obtained by molecular dynamics are compared with the angular distributions of brittle fracture continuum mechanics, i.e. with Williams’ analytical solution to the problem of an infinite plate loaded with a central crack in a linearly elastic isotropic material. The comparison of the angular distributions of the stress tensor components gained in the framework of atomistic modeling and the angular distributions obtained from the classical solution of continuum mechanics has shown that, at the nanoscale level, the stress fields are in good agreement with their macroscopic values.

Keywords: molecular dynamics approach, classical fracture mechanics, embedded atom potential (EAM), crack propagation

References:

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К. А. Мушанкова, Л. В. Степанова

АТОМИСТИЧЕСКОЕ ОПРЕДЕЛЕНИЕ ПОЛЕЙ НАПРЯЖЕНИЙ В ОБРАЗЦАХ С ДЕФЕКТАМИ

Основная цель исследования – атомистическое определение напряженно-деформированного состояния у вершины трещины в изотропном и анизотропном линейно упругих материалах методом молекулярной динамики, реализованным в открытом коде LAMMPS (Large-scale Atomistic/Molecular Massively Parallel Simulator).

Выполнен широкий класс вычислительных экспериментов для пластины из монокристаллической меди с центральной трещиной в LAMMPS. Окружные распределения компонент тензора напряжений, найденные с использованием молекулярно-динамического моделирования, сравниваются с угловыми распределениями континуальной механики хрупкого разрушения – с аналитическим решением М. Уильямса задачи о нагружении бесконечной пластинки с центральным разрезом в изотропном линейно упругом материале. Сопоставление окружных распределений компонент тензора напряжений, извлеченных из атомистического моделирования, и угловых распределений, полученных из классического решения механики сплошных сред, показало, что на наноразмерном уровне поля напряжений хорошо согласуются с их макроскопическими величинами.

Ключевые слова: метод молекулярной динамики, классическая механика разрушения, потенциал погруженного атома, распространение трещины

Библиография:

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Степанова Л. В., Яковлева Е. М. Смешанное деформирование пластины с трещиной в условиях плоского напряженного состояния // Вестник ПНИПУ. Механика. – 2014. – № 3. – C. 129–162. – DOI: 10.15593/perm.mech/2014.3.08.
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Razavi M. J., Aliha M. R. M., Berto F. Application of an average strain energy density criterion to obtain the mixed mode fracture load of granite rock tested with the cracked asymmetric four-point bend specimen // Theoretical and Applied Fracture Mechanics. – 2018. – Vol. 97 – P. 419–425. – DOI: 10.1016/j.tafmec.2017.07.004.
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Atomistic modeling for mechanism of crack cleavage extension on nano-scale / Ying-jun Gao, Qian-qian Deng, Li-lin Huang, Li Ye, Zhen-chuan Wen, Zhi-rong Luo // Computational Materials Science. – 2017. – Vol. 130. – P. 64–75. – DOI: 10.1016/j.commatsci.2017.01.003.
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Библиографическая ссылка на статью

Mushankova K. A., Stepanova L. V. Atomistic Determination of Stress Fields in Samples with Defects // Diagnostics, Resource and Mechanics of materials and structures. - 2022. - Iss. 3. - P. 36-46. -
DOI: 10.17804/2410-9908.2022.3.036-046. -
URL: http://dream-journal.org/issues/content/article_368.html
(accessed: 21.12.2024).