blackmetИзвестия высших учебных заведений. Черная МеталлургияIzvestiya. Ferrous Metallurgy0368-07972410-2091National University of Science and Technology "MISIS"10.17073/0368-0797-2022-2-106-112blackmet-2257Research ArticleМАТЕРИАЛОВЕДЕНИЕMATERIAL SCIENCEВлияние примесей углерода и кислорода на скорость миграции границ наклона в аустенитеInfluence of carbon and oxygen impurities on the migration rate of tilt boundaries in austenitehttps://orcid.org/0000-0001-5748-813XЗоряИ. В.ZoryaI. V.

Ирина Васильевна Зоря, к.т.н., доцент, заведующий кафедрой теплогазоводоснабжения, водоотведения и вентиляции

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

Irina V. Zorya, Cand. Sci. (Eng.), Assist. Prof., Head of the Chair of Heat-Gas-Water-Supply, Water Disposal and Ventilation 

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

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 и математического моделирования

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

Gennadii M. Poletaev, Dr. Sci. (Phys.-Math.), Prof., Head of the Chair of Advanced Mathematics and Mathematical Modeling 

46 Lenina Ave., Barnaul, Altai Territory 656038

gmpoletaev@mail.ruhttps://orcid.org/0000-0002-6341-2761РакитинР. Ю.RakitinR. Yu.

Роман Юрьевич Ракитин, к.ф.-м.н., доцент, директор колледжа 

656038, Алтайский край, Барнаул, пр. Комсомольский, 100

Roman Yu. Rakitin, Cand. Sci. (Phys.-Math.), Assist. Prof., Director of College 

100 Komsomol’skii Ave., Barnaul, Altai Territory 656038

gmpoletaev@mail.ruСибирский государственный индустриальный университетРоссияSiberian State Industrial UniversityRussian FederationАлтайский государственный технический университет им. И.И. ПолзуноваРоссияPolzunov Altai State Technical UniversityRussian FederationАлтайский государственный университетРоссияAltai State UniversityRussian Federation202217032022652106112Copyright © Зоря И.В., Полетаев Г.М., Ракитин Р.Ю., 20222022Зоря И.В., Полетаев Г.М., Ракитин Р.Ю.Zorya I.V., Poletaev G.M., Rakitin R.Y.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/2257

Методом молекулярной динамики проведено исследование влияния примесных атомов углерода и кислорода на скорость миграции границ наклона с осью разориентации <110> в γ-железе, имеющем ГЦК кристаллическую решетку. Получены зависимости энергии рассматриваемых границ и скорости их миграции при температуре 1600 К от угла разориентации. Скорость миграции границ наклона <110> при тех же условиях оказалась на порядок ниже скорости миграции границ <111> и <100>, что, в первую очередь, обусловлено сравнительно низкой энергией границ <110>. Кроме того, малоугловые границы наклона <110> являются уникальными по сравнению с другими границами наклона: зернограничные дислокации в них представляют собой обычные полные краевые дислокации с ровными ядрами, не содержащими периодически расположенных на них изломов, как в границах <111> и <100>. Введение примесных атомов углерода и кислорода приводит к значительному снижению скорости миграции границ зерен. Для примесных атомов углерода и кислорода рассчитаны энергии связи с зернограничными дислокациями в аустените. Полученные значения хорошо коррелируют с зависимостями скорости миграции границ <110> от концентрации примесей. Влияние примесей на миграцию границ в аустените оказалось сильнее, чем в изученных ранее никеле и тем более в серебре, что объясняется сравнительно низким значением электроотрицательности атомов железа по сравнению с никелем и серебром. Более высокое значение энергии связи с дислокациями в аустените и, соответственно, большее влияние на скорость миграции границ зерен были получены для атомов углерода.

The effect of impurity carbon and oxygen atoms on the migration rate of the tilt boundaries with the misorientation axis <110> in γ-Fe with fcc crystal lattice was studied by the method of molecular dynamics. Dependences of energy of the considered boundaries and rate of their migration at a temperature of 1600 K on the misorientation angle were obtained. The migration rate of <110> tilt boundaries under the same conditions turned out an order of magnitude lower than the migration rate of <111> and <100> boundaries, which is primarily due to the relatively low energy of <110> boundaries. In addition, the low-angle <110> tilt boundaries are unique compared to other tilt boundaries – grain­boundary dislocations in them are ordinary perfect edge dislocations with even cores that do not contain jogs periodically located on them as in <111> and <100> boundaries. The introduction of impurity carbon and oxygen atoms led to a significant decrease in migration rate of the grain boundaries. The binding energies of impurity carbon and oxygen atoms with grain-boundary dislocations in the austenite were calculated. The obtained values correlate well with the dependences of migration rate of <110> boundaries on the impurities concentration. Effect of impurities on migration of the boundaries in austenite turned out to be stronger than in the previously studied nickel and even more so in silver, which can be explained by the relatively low value of the electronegativity of iron atoms in comparison with nickel and silver. A higher value of the binding energy with dislocations in austenite and, accordingly, a greater effect on the migration rate of grain boundaries were obtained for carbon atoms.

молекулярная динамикаграница зеренмиграцияаустенитпримесьmolecular dynamicsgrain boundarymigrationausteniteimpurityReferencesGottstein G., Shvindlerman L.S. Grain Boundary Migration in Metals: Thermodynamics, Kinetics, Applications. 2nd Ed. Boca Raton: CRC Press, 2009. 711 p.Gottstein G., Shvindlerman L.S. Grain Boundary Migration in Metals: Thermodynamics, Kinetics, Applications. 2nd Ed. Boca Raton: CRC Press, 2009, 711 p.Balluffi R.W., Cahn J.W. Mechanism for diffusion induced grain boundary migration // Acta Metallurgica. 1981. Vol. 29. No. 3. P. 493–500. https://doi.org/10.1016/0001-6160(81)90073-0Balluffi R.W., Cahn J.W. Mechanism for diffusion induced grain boundary migration. Acta Metallurgica. 1981, vol. 29, no. 3, pp. 493–500. https://doi.org/10.1016/0001-6160(81)90073-0Winning M., Rollett A.D., Gottstein G., Srolovitz D.J., Lim A., Shvindlerman L.S. Mobility of low­angle grain boundaries in pure metals // Philosophical Magazine. 2010. Vol. 90. No. 22. P. 3107–3128. https://doi.org/10.1080/14786435.2010.481272Winning M., Rollett A.D., Gottstein G., Srolovitz D.J., Lim A., Shvindlerman L.S. Mobility of low­angle grain boundaries in pure metals. Philosophical Magazine. 2010, vol. 90, no. 22, pp. 3107–3128. https://doi.org/10.1080/14786435.2010.481272Huang Y., Humphreys F.J. Measurements of grain boundary mobility during recrystallization of a single­phase aluminium alloy // Acta Materialia. 1999. Vol. 47. No. 7. P. 2259–2268. https://doi.org/10.1016/S1359-6454(99)00062-2Huang Y., Humphreys F.J. Measurements of grain boundary mobility during recrystallization of a single­phase aluminium alloy. Acta Materialia. 1999, vol. 47, no. 7, pp. 2259–2268. https://doi.org/10.1016/S1359-6454(99)00062-2Huang Y., Humphreys F.J. The effect of solutes on grain boundary mobility during recrystallization and grain growth in some singlephase aluminium alloys // Materials Chemistry and Physics. 2012. Vol. 132. No.1. P. 166–174. https://doi.org/10.1016/j.matchemphys.2011.11.018Huang Y., Humphreys F.J. The effect of solutes on grain boundary mobility during recrystallization and grain growth in some singlephase aluminium alloys. Materials Chemistry and Physics. 2012, vol. 132, no. 1, pp. 166–174. https://doi.org/10.1016/j.matchemphys.2011.11.018Poletaev G., Zorya I., Rakitin R. Molecular dynamics study of migration mechanism of triple junctions of tilt boundaries in fcc metals // Computational Materials Science. 2018. Vol. 148. P. 184–189. https://doi.org/10.1016/j.commatsci.2018.02.047Poletaev G., Zorya I., Rakitin R. Molecular dynamics study of migration mechanism of triple junctions of tilt boundaries in fcc metals. Computational Materials Science. 2018, vol. 148, pp. 184–189. https://doi.org/10.1016/j.commatsci.2018.02.047Poletaev G.M., Zorya I.V., Starostenkov M.D., Rakitin R.Yu., Tabakov P.Ya. Molecular dynamics simulation of the migration of tilt grain boundaries in Ni and Ni3Al // Journal of Experimental and Theoretical Physics. 2019. Vol. 128. No. 1. P. 88–93. https://doi.org/10.1134/S1063776118120087Poletaev G.M., Zorya I.V., Starostenkov M.D., Rakitin R.Yu., Tabakov P.Ya. Molecular dynamics simulation of the migration of tilt grain boundaries in Ni and Ni3Al. Journal of Experimental and Theoretical Physics. 2019, vol. 128, no. 1, pp. 88–93. https://doi.org/10.1134/S1063776118120087Goldschmidt H.J. Interstitial Alloys. London: Butterworths, 1967. 640 p.Goldschmidt H.J. Interstitial Alloys. London: Butterworths, 1967, 640 p.Аверин В.В., Ревякин А.В., Федорченко В.И. Азот в металлах. М.: Металлургия, 1976. 224 с.Averin V.V., Revyakin A.V., Fedorchenko V.I. Nitrogen in Metals. Moscow: Metallurgiya, 1976, 224 p. (In Russ.).De Castro C.L., Mitchell B.S. Crystal growth kinetics of nanocrystalline aluminum prepared by mechanical attrition in nylon media // Materials Science and Engineering: A. 2005. Vol. 396. No. 1­2. P. 124–128. https://doi.org/10.1016/j.msea.2005.01.008De Castro C.L., Mitchell B.S. Crystal growth kinetics of nanocrystalline aluminum prepared by mechanical attrition in nylon media. Materials Science and Engineering: A. 2005, vol. 396, no. 1­2, pp. 124–128. https://doi.org/10.1016/j.msea.2005.01.008Iwanciw J., Podorska D., Wypartowicz J. Simulation of oxygen and nitrogen removal from steel by means of titanium and aluminum // Archives of Metallurgy and Materials. 2011. Vol. 56. No. 3. P. 635–644. https://doi.org/10.2478/v10172-011-0069-xIwanciw J., Podorska D., Wypartowicz J. Simulation of oxygen and nitrogen removal from steel by means of titanium and aluminum. Archives of Metallurgy and Materials. 2011, vol. 56, no. 3, pp. 635–644. https://doi.org/10.2478/v10172-011-0069-xLücke K., Detert K. A quantitative theory of grain­boundary motion and recrystallization in metals in the presence of impurities // Acta Metallurgica. 1957. Vol. 5. No. 11. P. 628–637. https://doi.org/10.1016/0001-6160(57)90109-8Lücke K., Detert K. A quantitative theory of grain­boundary motion and recrystallization in metals in the presence of impurities. Acta Metallurgica. 1957, vol. 5, no. 11, pp. 628–637. https://doi.org/10.1016/0001-6160(57)90109-8Sursaeva V., Zieba P. Diffusion impurity drag of twin grain boundaries and triple junctions motion in zinc // Defect and Diffusion Forum. 2005. Vol. 237­240. P. 578–583. https://doi.org/10.4028/www.scientific.net/DDF.237-240.578Sursaeva V., Zieba P. Diffusion impurity drag of twin grain boundaries and triple junctions motion in zinc. Defect and Diffusion Forum. 2005, vol. 237­240, pp. 578–583. https://doi.org/10.4028/www.scientific.net/DDF.237-240.578Veiga R.G.A., Goldenstein H., Perez M., Becquart C.S. Monte Carlo and molecular dynamics simulations of screw dislocation locking by Cottrell atmospheres in low carbon Fe–C alloys // Scripta Materialia. 2015. Vol. 108. P. 19–22. https://doi.org/10.1016/j.scriptamat.2015.06.012Veiga R.G.A., Goldenstein H., Perez M., Becquart C.S. Monte Carlo and molecular dynamics simulations of screw dislocation locking by Cottrell atmospheres in low carbon Fe–C alloys. Scripta Materialia. 2015, vol. 108, pp. 19–22. https://doi.org/10.1016/j.scriptamat.2015.06.012Карькина Л.Е., Карькин И.Н., Яковлева И.Л., Зубкова Т.А. Моделирование диффузии углерода вблизи дислокации b/2[010](001) в цементите // Физика металлов и металловедение. 2013. Т. 114. № 2. С. 172–178. https://doi.org/10.7868/S0015323013020095Kar’kina L.E., Kar’kin I.N., Yakovleva I.L., Zubkova T.A. Computer simulation of carbon diffusion near b/2[010](001) dislocation in cementite. Physics of Metals and Metallography. 2013, vol. 114, no. 2, pp. 155–161. https://doi.org/10.1134/S0031918X13020099Atrens A. Dependence of the pinning point dislocation interaction energy on the dislocation structure in zirconium oxygen alloys // Scripta Metallurgica. 1974. Vol. 8. No. 4. P. 401–412. https://doi.org/10.1016/0036-9748(74)90146-XAtrens A. Dependence of the pinning point dislocation interaction energy on the dislocation structure in zirconium oxygen alloys. Scripta Metallurgica. 1974, vol. 8, no. 4, pp. 401–412. https://doi.org/10.1016/0036-9748(74)90146-XPoletaev G.M., Zorya I.V., Rakitin R.Y., Iliina M.A., Starostenkov M.D. Effect of carbon and oxygen impurity atoms on the migration rate of tilt boundaries in fcc metals: A molecular dynamics simulation // Letters on Materials. 2019. Vol. 9. No. 4. P. 391–394. https://doi.org/10.22226/2410-3535-2019-4-391-394Poletaev G.M., Zorya I.V., Rakitin R.Y., Iliina M.A., Starostenkov M.D. Effect of carbon and oxygen impurity atoms on the migration rate of tilt boundaries in fcc metals: A molecular dynamics simulation. Letters on Materials. 2019, vol. 9, no. 4, pp. 391–394. https://doi.org/10.22226/2410-3535-2019-4-391-394Li J., Dillon S.J., Rohrer G.S. Relative grain boundary area and energy distributions in nickel // Acta Materialia. 2009. Vol. 57. No. 14. P. 4304–4311. https://doi.org/10.1016/j.actamat.2009.06.004Li J., Dillon S.J., Rohrer G.S. Relative grain boundary area and energy distributions in nickel. Acta Materialia. 2009, vol. 57, no. 14, pp. 4304–4311. https://doi.org/10.1016/j.actamat.2009.06.004Ratanaphan S., Olmsted D.L., Bulatov V.V., Holm E.A., Rollett A.D., Rohrer G.S. Grain boundary energies in body­centered cubic metals // Acta Materialia. 2015. Vol. 88. P. 346–354. https://doi.org/10.1016/j.actamat.2015.01.069Ratanaphan S., Olmsted D.L., Bulatov V.V., Holm E.A., Rollett A.D., Rohrer G.S. Grain boundary energies in body­centered cubic metals. Acta Materialia. 201, vol. 88, pp. 346–354. https://doi.org/10.1016/j.actamat.2015.01.069Olmsted D.L., Foiles S.M., Holm E.A. Survey of computed grain boundary properties in face­centered cubic metals: I. Grain boundary energy // Acta Materialia. 2009. Vol. 57. No. 13. P. 3694–3703. http://dx.doi.org/10.1016/j.actamat.2009.04.007Olmsted D.L., Foiles S.M., Holm E.A. Survey of computed grain boundary properties in face­centered cubic metals: I. Grain boundary energy. Acta Materialia. 2009, vol. 57, no. 13, pp. 3694–3703. http://dx.doi.org/10.1016/j.actamat.2009.04.007Bulatov V.V., Reed B.W., Kumar M. Grain boundary energy function for fcc metals // Acta Materialia. 2014. Vol. 65. P. 161–175. https://doi.org/10.1016/j.actamat.2013.10.057Bulatov V.V., Reed B.W., Kumar M. Grain boundary energy function for fcc metals. Acta Materialia. 2014, vol. 65, pp. 161–175. https://doi.org/10.1016/j.actamat.2013.10.057Tschopp M.A., Coleman Sh.P., McDowell D.L. Symmetric and asymmetric tilt grain boundary structure and energy in Cu and Al (and transferability to other fcc metals) // Integrating Materials and Manufacturing Innovation. 2015. Vol. 4. P. 176–189. https://doi.org/10.1186/s40192-015-0040-1Tschopp M.A., Coleman Sh.P., McDowell D.L. Symmetric and asymmetric tilt grain boundary structure and energy in Cu and Al (and transferability to other fcc metals). Integrating Materials and Manufacturing Innovation. 2015, vol. 4, pp. 176–189. https://doi.org/10.1186/s40192-015-0040-1Malyar N.V., Grabowski B., Dehm G., Kirchlechner C. Dislocation slip transmission through a coherent Σ3{111} copper twin boundary: strain rate sensitivity, activation volume and strength distribution function // Acta Materialia. 2018. Vol. 161. P. 412–419. https://doi.org/10.1016/j.actamat.2018.09.045Malyar N.V., Grabowski B., Dehm G., Kirchlechner C. Dislocation slip transmission through a coherent Σ3{111} copper twin boundary: strain rate sensitivity, activation volume and strength distribution function. Acta Materialia. 2018, vol. 161, pp. 412–419. https://doi.org/10.1016/j.actamat.2018.09.045Liang Y., Yang X., Gong M., Liu G., Liu Q., Wang J. Interactions between dislocations and three­dimensional annealing twins in face centered cubic metals // Computational Materials Science. 2019. Vol. 161. P. 371–378. https://doi.org/10.1016/j.commatsci.2019.02.024Liang Y., Yang X., Gong M., Liu G., Liu Q., Wang J. Interactions between dislocations and three­dimensional annealing twins in face centered cubic metals. Computational Materials Science. 2019, vol. 161, pp. 371–378. https://doi.org/10.1016/j.commatsci.2019.02.024Протасова С.Г., Сурсаева В.Г., Швиндлерман Л.С. Исследование движения индивидуальных тройных стыков в алюминии // Физика твердого тела. 2003. Т. 45. № 8. С. 1402–1405.Protasova S.G., Sursaeva V.G., Shvindlerman L.S. Study of the motion of individual triple junctions in aluminum. Physics of the Solid State. 2003, vol. 45, no. 8, pp. 1471–1474. https://doi.org/10.1134/1.1602881Lau T.T., Forst C.J., Lin X., Gale J.D., Yip S., Van Vliet K.J. Manybody potential for point defect clusters in Fe–C alloys // Physical Review Letters. 2007. Vol. 98. Article 215501. https://doi.org/10.1103/PhysRevLett.98.215501Lau T.T., Forst C.J., Lin X., Gale J.D., Yip S., Van Vliet K.J. Manybody potential for point defect clusters in Fe–C alloys. Physical Review Letters. 2007, vol. 98, article 215501. https://doi.org/10.1103/PhysRevLett.98.215501Oila A., Bull S.J. Atomistic simulation of Fe–C austenite // Computational Materials Science. 2009. Vol. 45. No. 2. P. 235–239. https://doi.org/10.1016/j.commatsci.2008.09.013Oila A., Bull S.J. Atomistic simulation of Fe–C austenite. Computational Materials Science. 2009, vol. 45, no. 2, pp. 235–239. https://doi.org/10.1016/j.commatsci.2008.09.013Poletaev G.M., Zorya I.V., Rakitin R.Y., Iliina M.A. Interatomic potentials for describing impurity atoms of light elements in fcc metals // Materials Physics and Mechanics. 2019. Vol. 42. No. 4. P. 380–388. http://dx.doi.org/10.18720/MPM.4242019_2Poletaev G.M., Zorya I.V., Rakitin R.Y., Iliina M.A. Interatomic potentials for describing impurity atoms of light elements in fcc metals. Materials Physics and Mechanics. 2019, vol. 42, no. 4, pp. 380–388. http://dx.doi.org/10.18720/MPM.4242019_2Poletaev G.M., Novoselova D.V., Zorya I.V., Starostenkov M.D. Formation of the excess free volume in triple junctions during nickel crystallization // Physics of the Solid State. 2018. Vol. 60. No. 5. P. 847–851. https://doi.org/10.1134/S1063783418050244Poletaev G.M., Novoselova D.V., Zorya I.V., Starostenkov M.D. Formation of the excess free volume in triple junctions during nickel crystallization. Physics of the Solid State. 2018, vol. 60, no. 5, pp. 847–851. https://doi.org/10.1134/S1063783418050244Poletaev G.M., Zorya I.V. Influence of light impurities on the crystal­melt interface velocity in Ni and Ag. Molecular dynamics simulation // Technical Physics Letters. 2020. Vol. 46. No. 6. P. 575–578. http://dx.doi.org/10.1134/S1063785020060231Poletaev G.M., Zorya I.V. Influence of light impurities on the crystal­melt interface velocity in Ni and Ag. Molecular dynamics simulation. Technical Physics Letters. 2020, vol. 46, no. 6, pp. 575–578. http://dx.doi.org/10.1134/S1063785020060231Ruda M., Farkas D., Garcia G. Atomistic simulations in the Fe–C system // Computational Materials Science. 2009. Vol. 45. No. 2. P. 550–560. http://dx.doi.org/10.1016/j.commatsci.2008.11.020Ruda M., Farkas D., Garcia G. Atomistic simulations in the Fe–C system. Computational Materials Science. 2009, vol. 45, no. 2, pp. 550–560. http://dx.doi.org/10.1016/j.commatsci.2008.11.020Vashishta P., Kalia R.K., Nakano A., Rino J.P. Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina // Journal of Applied Physics. 2008. Vol. 103. Article 083504. https://doi.org/10.1063/1.2901171Vashishta P., Kalia R.K., Nakano A., Rino J.P. Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina. Journal of Applied Physics. 2008, vol. 103, article 083504. https://doi.org/10.1063/1.2901171

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