blackmetИзвестия высших учебных заведений. Черная МеталлургияIzvestiya. Ferrous Metallurgy0368-07972410-2091National University of Science and Technology "MISIS"10.17073/0368-0797-2023-6-718-724blackmet-2662Research ArticleМАТЕРИАЛОВЕДЕНИЕMATERIAL SCIENCEВзаимодействие трещины с границей зерен в бикристаллах железаInteraction of cracks with grain boundaries in iron bicrystalshttps://orcid.org/0000-0002-1423-3724КрыжевичД. С.KryzhevichD. S.

Дмитрий Сергеевич Крыжевич, к.ф.-м.н., научный сотрудник лаборатории компьютерного конструирования материалов

Россия, 634055, Томск, пр. Академический, 2/4

Dmitrii S. Kryzhevich, Cand. Sci. (Phys.-Math.), Research Associate of the Laboratory of Computer-Aided Design of Materials

2/4 Akademiches­kii Ave., Tomsk 634055, Russian Federation

kryzhev@ispms.ruhttps://orcid.org/0000-0002-3765-5911КорчугановА. В.KorchuganovA. V.

Александр Вячеславович Корчуганов, к.ф.-м.н., научный сотрудник лаборатории компьютерного конструирования материалов

Россия, 634055, Томск, пр. Академический, 2/4

Aleksandr V. Korchuganov, Cand. Sci. (Phys.-Math.), Research Associate of the Computer-Aided Design of Materials

2/4 Akademiches­kii Ave., Tomsk 634055, Russian Federation

avkor@ispms.ruhttps://orcid.org/0000-0001-8988-1040ЗольниковК. П.Zol’nikovK. P.

Константин Петрович Зольников, д.ф.-м.н., главный научный сотрудник лаборатории компьютерного конструирования материалов

Россия, 634055, Томск, пр. Академический, 2/4

Konstantin P. Zol’nikov, Dr. Sci. (Phys.-Math.), Chief Researcher of the Laboratory of Computer-Aided Design of Materials

2/4 Akademiches­kii Ave., Tomsk 634055, Russian Federation

kost@ispms.ruИнститут физики прочности и материаловедения Сибирского отделения РАНРоссияInstitute of Strength Physics and Materials Science, Siberian Branch of the Russian Academy of SciencesRussian Federation202329122023666718724Copyright © Крыжевич Д.С., Корчуганов А.В., Зольников К.П., 20232023Крыжевич Д.С., Корчуганов А.В., Зольников К.П.Kryzhevich D.S., Korchuganov A.V., Zol’nikov K.P.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://fermet.misis.ru/jour/article/view/2662

Проведено молекулярно-динамическое моделирование эволюции затравочных трещин в бикристаллах железа с наклонными границами зерен при одноосном растяжении. Показано, что процесс эволюции затравочной трещины можно разбить на четыре этапа. На первом этапе в интервале упругих деформаций затравочная трещина неподвижна, а напряжения увеличиваются по линейному закону, достигая максимального значения ~7,0 ГПа. При этом атомный объем и напряжения в вершине трещины перед ее раскрытием растут существенно быстрее, чем в среднем по образцу. На втором этапе трещина начинает распространяться в объем зерна. Процесс распространения трещины приводит к скачкообразному сбросу напряжения за счет релаксационных процессов в областях, прилегающих к берегам трещины, и эмиссии дефектов из вершины трещины. Достигнув границы зерен, трещина останавливается и затупляется. На третьем этапе трещина остается в границе зерен, а напряжения образца испытывают существенные осцилляции, что вызвано эмиссией различных дефектов как из границы зерен, так и из других интерфейсов. Эмиссия дефектов из вершины трещины может вызвать локальную миграцию границы зерен, которая представляет собой формирование изгиба на изначально плоской поверхности границы зерен. Когда из вершины трещины перестают испускаться дефекты, то напряжение и атомный объем в этой области быстро увеличиваются. На четвертом этапе трещина начинается распространяться во второе зерно. Обнаружено, что граница с большим углом разориентации зерен является более эффективным барьером, сдерживающим распространение трещины. Показано, что инициированию распространения затравочной трещины в материале всегда предшествует скачкообразный рост атомного объема и напряжений в вершине трещины.

Molecular dynamic modelling of seed cracks evolution in iron bicrystals with inclined grain boundaries under uniaxial expansion was carried out. The process of seed crack evolution can be divided into four stages. At the first stage, in the interval of elastic deformations, the seed crack is stationary, and the stresses increase linearly, reaching a maximum value of ~7.0 GPa. At the same time, the atomic volume and stresses at the crack tip before its opening grow significantly faster than the average for the sample. At the second stage, the crack begins to spread into the grain volume. The process of crack propagation leads to an abrupt stress release due to relaxation processes in the areas adjacent to the crack banks and the emission of defects from the crack tip. After reaching the grain boundary, the crack stops and blunts. At the third stage, the crack remains in the grain boundary, and the sample stresses experience significant oscillations, which is caused by the emission of various defects both from the grain boundary and from other interfaces. The emission of defects from the crack tip can cause local migration of the grain boundary, which is formation of a bend on the initially flat surface of the grain boundary. When defects cease to be emitted from the crack tip, the voltage and atomic volume in this region increase rapidly. At the fourth stage, the crack begins to spread into the second grain. It was found that a boundary with a large grain misorientation angle is a more effective barrier restraining crack propagation. Initiation of the seed crack propagation in material is always preceded by an abrupt increase in atomic volume and stresses at the crack tip.

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The authors declare that there are no conflicts of interest present.