blackmetИзвестия высших учебных заведений. Черная МеталлургияIzvestiya. Ferrous Metallurgy0368-07972410-2091National University of Science and Technology "MISIS"10.17073/0368-0797-2024-4-440-448blackmet-2767Research ArticleМАТЕРИАЛОВЕДЕНИЕMATERIAL SCIENCEМолекулярно-динамическое исследование влияния примеси углерода на процесс кристаллизации наночастиц аустенита при быстром охлажденииMolecular dynamics study of the influence of carbon impurity on austenite nanoparticles crystallization during rapid coolinghttps://orcid.org/0000-0001-5748-813XЗоряИ. В.ZoryaI. V.

Ирина Васильевна Зоря, д.ф.-м.н., профессор, заведующий кафед­рой теплогазоводоснабжения, водоотведения и вентиляции

Россия, 654007, Кемеровская обл. – Кузбасс, Новокузнецк, ул. Кирова, 42

Irina V. Zorya, Dr. Sci. (Phys.-Math.), Prof., Head of the Chair of Heat-Gas-Water Supply

42 Kirova Str., Novokuznetsk, Kemerovo Region – Kuzbass 654007, Russian Federation

zorya.i@mail.ruhttps://orcid.org/0000-0002-5252-2455ПолетаевГ. М.PoletaevG. M.

Геннадий Михайлович Полетаев, д.ф.-м.н., профессор, заведующий кафедрой высшей математики, Алтайский государственный технический университет им. И.И. Ползунова; профессор, Хакасский государственный университет им. Н.Ф. Катанова

Россия, 655012, Республика Хакасия, Абакан, пр. Ленина, 90

Россия, 656038, Алтайский край, Барнаул, пр. Ленина, 46

Gennadii M. Poletaev, Dr. Sci. (Phys.-Math.), Prof., Head of the Chair of Advanced Mathematics, Polzunov Altai State Technical University; Prof., Katanov Khakassian State University

90 Lenina Ave., Abakan, Republic of Khakassia 655012, Russian Federation

46 Lenina Ave., Barnaul, Altai Territory 656038, Russian Federation

gmpoletaev@mail.ruhttps://orcid.org/0000-0002-8366-4819БебиховЮ. В.BebikhovYu. V.

Юрий Владимирович Бебихов, к.ф.-м.н., доцент

Россия, 678170, Рес­публика Саха (Якутия), Мирный, ул. Тихонова, 5

Yurii V. Bebikhov, Cand. Sci. (Phys.-Math.), Assist. Prof.

5 Tikhonova Str., Mirny, Republic of Sakha (Yakutia) 678170, Russian Federation

bebikhov.yura@mail.ruhttps://orcid.org/0000-0001-9940-3915СеменовА. С.SemenovA. S.

Александр Сергеевич Семенов, д.ф.-м.н., директор

Россия, 678170, Рес­публика Саха (Якутия), Мирный, ул. Тихонова, 5

Aleksandr S. Semenov, Dr. Sci. (Phys.-Math.), Director

5 Tikhonova Str., Mirny, Republic of Sakha (Yakutia) 678170, Russian Federation

as.semenov@s-vfu.ruСибирский государственный индустриальный университетРоссияSiberian State Industrial UniversityRussian FederationХакасский государственный университет им. Н.Ф. Катанова; Алтайский государственный технический университет им. И.И. ПолзуноваРоссияKatanov Khakassian State University; Polzunov Altai State Technical UniversityRussian FederationПолитехнический институт Северо-Восточного федерального университета им. М.К. АммосоваРоссияMirny Polytechnic Institute (branch) of North-Eastern Federal UniversityRussian Federation202431082024674440448Copyright © Зоря И.В., Полетаев Г.М., Бебихов Ю.В., Семенов А.С., 20242024Зоря И.В., Полетаев Г.М., Бебихов Ю.В., Семенов А.С.Zorya I.V., Poletaev G.M., Bebikhov Y.V., Semenov A.S.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/2767

Методом молекулярной динамики проведено исследование формирования структуры при кристаллизации наночастиц аустенита в условиях наличия примеси углерода. Рассматривалось влияние скорости охлаждения расплава, размера частиц, концентрации атомов углерода в частице на особенности образующейся структуры при кристаллизации и температуру начала кристаллизации. Показано, что формированием нанокристаллической структуры наночастиц можно управлять путем варьирования скорости охлаждения и введения примеси углерода: при скорости охлаждения выше 1013 К/с в используемой модели кристаллизация не успевала произойти, при скорости ниже 5·1012 К/с частица аустенита кристаллизовалась с образованием нанокристаллической структуры. При этом при снижении скорости охлаждения наблюдалось уменьшение плотности дефектов в конечной структуре. При скорости 5·1011 К/с и менее кристаллизация частиц без углерода проходила с образованием низкоэнергетических границ зерен (с высокой плотностью сопряженных узлов: специальных границ, двойников). Температура кристаллизации при охлаждении со скоростью ниже 1012 К/с обратно пропорцио­нальна диаметру частицы: по мере уменьшения размера частицы увеличивается доля свободной поверхности, что приводит к уменьшению вероят­ности образования кристаллических зародышей. Кроме того, температура кристаллизации увеличивается при уменьшении скорости охлаждения. Введение примеси углерода приводило к снижению температуры кристаллизации наночастиц: при наличии 10 ат. % углерода она уменьшалась примерно на 200 К для частиц разного размера. Атомы углерода часто образовывали скопления, состоящие из нескольких атомов углерода. Такие скопления искажали образующуюся кристаллическую решетку металла вокруг себя, препятствуя кристаллизации. В условиях наличия примеси углерода конечная структура кристаллизовавшихся частиц имела более высокую плотность границ зерен и других дефектов. Атомы углерода, особенно скопления из них, закреплялись преимущественно на границах зерен и тройных стыках.

The molecular dynamics method was used to study the structure formation during austenite nanoparticles crystallization in the presence of carbon impurities. The paper describes the dependence of the melt cooling rate, particle size, concentration of carbon atoms in the particle on the resulting structure features during crystallization and temperature of the crystallization onset. Formation of the nanocrystalline structure of nanoparticles can be controlled by varying the cooling rate and introducing a carbon impurity: at a cooling rate above 1013 K/s in the model used, crystallization did not have time to occur; at a rate below 5·1012 K/s, the austenite particle crystallized to form a nanocrystalline structure. At the same time, with a decrease in the cooling rate, a decrease in the density of defects in the final structure was observed. At a rate of 5·1011 K/s or less, crystallization of carbon-free particles took place with the formation of low-energy grain boundaries (with a high density of conjugate nodes: special boundaries, twins). The crystallization temperature during cooling at a rate below 1012 K/s is inversely proportional to the particle diameter: as the particle size decreases, the proportion of free surface increases, which leads to a decrease in the probability of crystalline nuclei formation. In addition, the crystallization temperature increases with a decrease in the cooling rate. The introduction of a carbon impurity led to a decrease in the crystallization temperature of nanoparticles: in the presence of 10 at. %. As a percentage of carbon, it decreased by about 200 K for particles of different sizes. Carbon atoms often formed clusters consisting of several carbon atoms. Such clusters distorted the resulting crystal lattice of metal around them, preventing crystallization. In the presence of a carbon impurity, the final structure of the crystallized particles contained a higher density of grain boundaries and other defects. Carbon atoms, especially clusters of them, were fixed mainly at grain boundaries and triple joints.

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