blackmetИзвестия высших учебных заведений. Черная МеталлургияIzvestiya. Ferrous Metallurgy0368-07972410-2091National University of Science and Technology "MISIS"10.17073/0368-0797-2020-5-357-363blackmet-1901Research ArticleМАТЕРИАЛОВЕДЕНИЕMATERIAL SCIENCEВлияние примесей легких элементов на процесс кристаллизации никеля в области тройного стыка границ зерен: молекулярно-динамическое моделированиеEffect of light elements impurity on process of nickel crystallization near the triple interface of grain boundaries: a molecular dynamics simulationЗоряИ. В.ZoryaI. V.

к.т.н., доцент, директор архитектурно-строительного института

654007, Кемеровская обл., Новокузнецк, ул. Кирова, 42

Cand. Sci. (Eng.), Assist. Professor, Director the Institute of Architecture and Construction

Novokuznetsk, Kemerovo Region

zorya.i@mail.ruПолетаевГ. М.PoletaevG. M.

д.ф.-м.н., профессор, заведующий кафедрой высшей математики и математического моделирования

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

Dr. Sci. (Phys.-math.), Professor, Head of the Chair of Advanced Mathematics and Mathematical Modeling

Barnaul, Altai Territory

gmpoletaev@mail.ruСтаростенковМ. Д.StarostenkovM. D.

д.ф.-м.н., профессор, заведующий кафедрой физики

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

Dr. Sci. (Phys.-math.), Professor, Head of the Chair of Physics

Barnaul, Altai Territory

genphys@mail.ruРакитинР. Ю.RakitinR. Yu.

к.ф.-м.н., доцент, директор колледжа

656049, Алтайский край, Барнаул, пр. Ленина, 61

Cand. Sci. (Phys.-math.), Assist. Professor, Director of College

Barnaul, Altai Territory

rakitinry@email.asu.ruКоханенкоД. В.KokhanenkoD. V.

к.ф.-м.н., доцент

125993, Москва, пр. Ленинградский, 49

Cand. Sci. (Phys.-math.), Assist. Professor

Moscow

DVKohanenko@fa.ruСибирский государственный индустриальный университетРоссияSiberian State Industrial UniversityRussian FederationАлтайский государственный технический университет им. И.И. ПолзуноваРоссияAltai State Technical University named after I.I. PolzunovRussian FederationАлтайский государственный университетРоссияAltai State UniversityRussian FederationФинансовый университет при Правительстве РФРоссияFinancial University under the Government of the Russian FederationRussian Federation202001072020635357363Copyright © Зоря И.В., Полетаев Г.М., Старостенков М.Д., Ракитин Р.Ю., Коханенко Д.В., 20202020Зоря И.В., Полетаев Г.М., Старостенков М.Д., Ракитин Р.Ю., Коханенко Д.В.Zorya I.V., Poletaev G.M., Starostenkov M.D., Rakitin R.Y., Kokhanenko D.V.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/1901

Методом молекулярной динамики проведено исследование влияния примесей легких элементов (углерода, азота и кислорода) на процесс кристаллизации в области тройного стыка границ зерен в никеле. В качестве границ зерен рассматривались границы наклона с осью разориентации <111>. Расчетная ячейка имела форму цилиндра, ось которого совпадала с линией тройного стыка и осью разориентации зерен. Вдоль оси цилиндра были наложены периодические граничные условия, атомы на боковой поверхности цилиндра были неподвижны. Для моделирования кристаллизации расчетная ячейка плавилась путем нагревания до температуры, значительно превышающей температуру плавления никеля. После того как моделируемый поликристалл становился жидким, включался термостат и проводилось выдерживание при постоянной температуре ниже температуры плавления. Жесткие граничные условия на боковой поверхности цилиндрической расчетной ячейки имитировали в данном случае фронты кристаллизации от трех центров кристаллизации. Область вблизи тройного стыка кристаллизовалась в последнюю очередь. В этой области концентрировались дефекты и свободный объем. Наличие примесей приводило к существенному замедлению скорости кристаллизации. При введении 10 % примесных атомов скорость движения фронта кристаллизации падала в несколько раз. Влияние примесей на скорость кристаллизации усиливалось в направлении C – N – O, что связано с отличием деформации кристаллической решетки, которую вызывают примесные атомы: чем больше эта деформация, тем сильнее примесные атомы тормозят фронт кристаллизации. Для примесных атомов углерода характерным было образование агрегатов при достаточно высоких концентрациях. Фронт кристаллизации задерживался на данных агрегатах. Атомы кислорода и азота не образовывали агрегатов, тем не менее вследствие вызываемых ими искажений кристаллической решетки также сильно тормозили фронт кристаллизации.

Molecular dynamics method was used to study the effect of impurities of light elements of carbon, nitrogen and oxygen on crystallization process near the triple interface of grain boundaries in nickel. Tilt boundaries with misorientation axis <111> were considered as the grain boundaries. Interactions of nickel atoms with each other were described by many-particle Clery-Rosato potential constructed within the framework of the tight binding model. To describe interactions of atoms of light elements impurities with nickel atoms and atoms of impurities with each other, Morse pair potentials were used. Calculation cell had a shape of cylinder, axis of which coincided with the line of triple interface and the axis of grain misorientation. Periodic boundary conditions were imposed along the cylinder axis, and the atoms on side surface of cylinder were motionless. To simulate crystallization, calculation cell was melted by heating to a temperature well above the melting temperature of nickel. After the simulated polycrystal become liquid, the thermostat was turned on and held at a constant temperature below the melting temperature. Rigid boundary conditions on the lateral surface of cylindrical calculation cell in this case simulated crystallization fronts from three crystallization centers. The area near the triple interface had crystallized the last. In this area, defects and free volume were concentrated. Presence of impurities led to a significant slowdown in the rate of crystallization. With introduction of 10 % of impurity atoms, the rate of motion of crystallization front decreased several times. The effect of impurities on crystallization rate was enhanced in C – N – O direction, which is due to difference in crystal lattice deformation caused by impurity atoms. The greater this deformation was, the stronger was impurity atoms inhibit crystallization front. Formation of aggregates at fairly high concentrations was typical for impurity carbon atoms. Crystallization front had impeded on these aggregates. The oxygen and nitrogen atoms did not form aggregates. However, due to distortions of crystal lattice caused by them, they also strongly slowed down the crystallization front.

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