blackmetИзвестия высших учебных заведений. Черная МеталлургияIzvestiya. Ferrous Metallurgy0368-07972410-2091National University of Science and Technology "MISIS"10.17073/0368-0797-2019-12-930-935blackmet-1775Research ArticleМАТЕРИАЛОВЕДЕНИЕMATERIAL SCIENCEВлияние примесных атомов легких элементов на диффузию по границам зерен в ГЦК металлах: молекулярно-динамическое моделированиеEffect of light elements impurity atoms on grain boundary diffusion in FCC metals: a molecular dynamics simulationПолетаевГ. М.PoletaevG. M.

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

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

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

Barnaul, Altai Territory

gmpoletaev@mail.ruЗоряИ. В.ZoryaI. V.

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

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

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

Novokuznetsk, Kemerovo Region

РакитинР. Ю.RakitinR. Yu.

к.ф.-м.н., доцент, директор колледжа

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

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

Barnaul, Altai Territory

СтаростенковМ. Д.StarostenkovM. D.

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

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

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

Barnaul, Altai Territory

genphys@mail.ruАлтайский государственный технический университет им. И.И. ПолзуноваРоссияAltai State Technical University named after I.I. PolzunovRussian FederationСибирский государственный индустриальный университетРоссияSiberian State Industrial UniversityRussian FederationАлтайский государственный университетРоссияAltai State UniversityRussian Federation2019140120206212930935Copyright © Полетаев Г.М., Зоря И.В., Ракитин Р.Ю., Старостенков М.Д., 20202020Полетаев Г.М., Зоря И.В., Ракитин Р.Ю., Старостенков М.Д.Poletaev G.M., Zorya I.V., Rakitin R.Y., Starostenkov M.D.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/1775

Методом молекулярной динамики проведено исследование влияния примесных атомов углерода и кислорода на диффузию по границам зерен наклона с осями разориентации <100> и <111> в металлах с ГЦК решеткой. Рассматривали никель, серебро и алюминий. Взаимодействия атомов металла друг с другом описывались многочастичными потенциалами Клери-Розато, построенными в рамках модели сильной связи. Для описания взаимодействий атомов примесей легких элементов с атомами металла и атомов примесей друг с другом использовали парные потенциалы Морзе. Примеси в большинстве случаев приводят к увеличению коэффициента самодиффузии по границам зерен. Это обусловлено деформацией кристаллической решетки вблизи примесных атомов, из-за чего вдоль границ возникают дополнительные искажения и свободный объем. Более выражено это для примеси углерода. С ростом концентрации углерода в металле наблюдали сначала увеличение коэффициента зернограничной самодиффузии, затем снижение. Такое поведение объясняется образованием агрегатов атомов углерода на границе зерен, что приводит к частичному запиранию границы. Атомы кислорода оказывали меньшее влияние на диффузию по границам зерен. По-видимому, это объясняется отсутствием тенденции к образованию агрегатов и меньшей деформацией кристаллической решетки вокруг примеси. Наибольший эффект от примесей на самодиффузию по границам зерен среди рассмотренных металлов наблюдался для никеля. Никель обладает наименьшим параметром решетки, примесные атомы сильнее деформируют его решетку вокруг себя по сравнению с алюминием и серебром. В никеле создается сравнительно больше искажений решетки и дополнительного свободного объема вдоль границ зерен, которые приводят к росту диффузионной проницаемости. Коэффициенты диффузии вдоль большеугловых границ с углом разориентации 30° оказались примерно в два раза выше, чем вдоль малоугловых границ с углом разориентации 7°. При этом диффузия вдоль границ <100> протекала интенсивнее, чем вдоль границ <111>

Effect of carbon and oxygen impurity atoms on diffusion along the tilt grain boundaries with <100> and <111> misorientation axis in metals with FCC lattice was studied by mean of molecular dynamics method. Ni, Ag, and Al were considered as metals. Interactions of metal atoms with each other were described by many-particle Clery-Rosato potentials constructed within the framework of tight binding model. To describe interactions of atoms of light elements impurities with metal atoms and atoms of impurities with each other, Morse pair potentials were used. According to obtained results, impurities in most cases lead to an increase in self-diffusion coefficient along the grain boundaries, which is caused by deformation of crystal lattice near the impurity atoms. Therefore, additional distortions and free volume are formed along the boundaries. It is more expressed for carbon impurities. Moreover, with an increase in concentration of carbon in the metal, an increase in coefficient of grain-boundary self-diffusion was observed first, and then a decrease followed. This behavior is explained by formation of aggregates of carbon atoms at grain boundary, which leads to partial blocking of the boundary. Oxygen atoms had smaller effect on diffusion along the grain boundaries, which is apparently explained by absence of a tendency to form aggregates and lesser deformation of crystal lattice around impurity. The greatest effect of impurities on self-diffusion along the grain boundaries among the examined metals was observed for nickel. Nickel has the smallest lattice parameter, impurity atoms deform its lattice around itself more than aluminum and silver, and therefore they create relatively more lattice distortions in it and additional free volume along the grain boundaries, which lead to an increase in diffusion permeability. Diffusion coefficients along the high-angle boundaries with misorientation angle of 30° turned out to be approximately two times higher than along low-angle boundaries with a misorientation angle of 7°. Diffusion along the <100> grain boundaries flowed more intensively than along the <111> boundaries.

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