Computer simulation of phase transformations in a complex alloyed steel

A. I. Trotsan, V. V. Kaverinsky, I. L. Brodetsky, Z. P. Sukhenko


Purpose.  Development  and  implementation  of  a  computer  model  to  analyze  the  effects  of  steel  chemical composition of at the equilibrium temperature of the beginning and end of the   α transformation, the position of the solvus lines of ferrite and austenite, as well as the temperature and carbon concentration corresponding to the eutectoid (pearlite). Methodology.Thermodynamic modelling based on conditions of the chemical potentials equality of α,  and  (cementite) phases determination. When determining the shape of the curves for the potential (geometric representation of Gibbs energy concentration dependence) ofeach  phase used approach of Sundman-Ågren sublattice  model with Redlich-Kister  polynomial  to  calculate  the  excess  energy  of mixing. To determine the equations of common tangents to the curves of potentials used methods for numerical differentiation in combination with the method of least squares in order to find equal values of the slope and intercept. To implement calculations used written in C ++ module, which is a part of a software project for the simulation of phase transformations. Results. The computer model allows determining the phase transformation temperature of the steel and the equilibrium content of the carbon in phases at a predetermined temperature. Examples of the effect of Mn, Si, Ni, Cr and Mo on the shape of a quasi-binary polythermal section ofphase Fe-C  with  alloying  elements diagrams near eutectoid (pearlite) transformation calculations are  given. Originality. Using physically grounded modelling method a quantitative relationship between the composition of complex alloyed steel and the position of its critical points was shown. Practical value. Was build a computer model which using previously developed software, enables a high  degree  of  reliability  calculation  of carbonitride  phases formation  in  steels,  in  particular  the  conditions of excessive  phase precipitation process, as well as gives information for adjusting the temperature of an effective thermal and/or thermo-mechanicalprocessing for specified composition steel.


phase transitions; thermodynamics; austenite; pearlite; steel alloying; computer model.


Golod V.M. and Saveliev K.D. Vychislitelnaya termodinamika v materialovedenii [Computational thermodynamics in materials]. St. Petersburg: Publishing of the Polytechnic University, 2010, 217 p. (in Russian)

Golod V.M., Savelyev K.D. and Bassin A. S. Modelirovanie I kompyuternyi analiz kristalizatsyi mnogokomponentnyh splavov na osnove zheleza [Modelling and computer analysis of crystallisation of iron based multicomponent alloys]. St. Petersburg: Publ. of STU, 2008, 372 p. (in Russian)

Lupis K. Himicheskaya termodinamika materialov [Chemical thermodynamics of materials]. Moscow: Metallurgy, 1989, 503 p.(in Russian)

Morachevsky A.G. Termodinamika rasplavlennyh metalicheskih i solevyh sistem [Thermodynamics of metal molten and salt systems]. Moscow: Metallurgy, 1987. – 240 p. (in Russian)

Novikov I. Teoriya termicheskoy obrabotki metallov [Theory of heat processing of metals]. M: Metallurgy, 1978, 392 p. (in Russian)

Popov A.A. and Popova L.E. Izotermicheskie i termokineticheskie diagramy raspada pereohlazhdyonnogo austenita [Isothermal and thermo-kinetic decay diagram of supercooled austenite]. Moscow: Metallurgy, 1965. – 495 p. (in Russian)

Sokolov D.F. Razrabotka modeley raspada austenita i prognozirivanie mehanicheskih svoystv stali pri kintroliruemiy prokatke: dissertatsiya kandidata tehnicheskih nauk: 05.16.05, 05.16.01 [Development of models of austenite decay prediction and mechanical properties of steel at a controlled rolling: dis. cand. tech.: 05.16.05, 05.16.01] St. Petersburg, 2013, 202 p. (in Russian)

Sokolov K.N. and Korotych I.K. Tehnologiya termicheskoy obrabotki i proektirovanie termicheskih tsehov [Heat processingtechnology and design of thermal plants]. Moscow: Metallurgy, 1988, 384 p. (in Russian)

Sorokin V.G., Gervasi M.A., Palais V.S., Gervaseva I.V. and Paleeva S.Y. Stali i cplavy. Spravochnik [Steel and steel alloys. Database]. M: "IntermetInzhiniring", 2001, 608 p. (in Russian)

Trotsan A.I., Kaverinsky V.V. and Brodetsky I.L. Modelirovanie karbonitridoobrazovaniya v mikrolegirovannyh stalyah. Soobshtshenie 1. sushtshnost matematicheskoy modeli, vliyanie temperatury izotermicheskoy vyderzhki na usrednyonnnyi sostav i kolichestvo karbonitridnoy fazy [Modeling of carbide and nitride formation in micro-alloyed steels. Message 1: The essence of the mathematical model; the effect of isothermal holding temperature on averaged composition and amount of the excess phase]. Metall i lityo Ukrainy [Metal and casting of Ukraine]. 2014, no.2, pp. 9 – 13. (in Russian)

Trotsan A.I., Kaverinsky V.V. and Brodetsky I.L. Prognozirovanie vydeleniya karbonitridov I karbidov v mikrolegirovannoy stali s primeneniyem termodinamicheskih raschyotov [Prediction of carbonitrides and carbides allocation in a micro-alloyed steel with using thermodynamic calculations]. Metallofizika i noveyshie tehnologii [Metal Physics and the latest technologies]. 2013,no. 7, pp. 919 – 931. (in Russian)

Tylkin M. A. Spravochnik termista remontnoy sluzhby [Guide of repair service treater]. Moscow: Metallurgy, 1981,660 p. (in Russian)

Christian J.W. The theory of phase transformations in metals and alloys. Oxford: Pergamon Press, 1981, 476 p.

Dinsdale A. T. SGTE data for pure elements. Teddington: NPL Materials Center, 1990, 174 p.

Saunders N. and Miodownik A.P. CALPHAD. Calculation of phase diagrams. Guildford: Pergamon, 2005, 497 p.

Sundman B. and Ågren J. A regular solution model for phases with several components and sub-lattices, suitable for computer applications. J. Phys. Chem. Solids, 1981, Vol. 42., pp. 297 – 301

Trotsan A.I., Kaverinsky V.V. and Brodetsky I.L. The influence of carbon concentration at the isothermal precipitation of carbonitride phases based on Ti, Nb and Al. Construction, materials science, mechanical engineering: Collection of Scientific. works. Vol.73. - Dnep.- sk, PGASA., 2014, C. 24 – 28.

GOST Style Citations

1. Голод В. М. Вычислительная термодинамика в материаловедении / В. М. Голод, К. Д. Савельев. – Санкт-Петербург: Издательство Политехнического университета, 2010. – 217 с.

2. Голод В. М. Моделирование и компьютерный анализ кристаллизации многокомпонентных сплавов на основе железа / В. М. Голод, К. Д. Савельев, А. С. Басин. – Санкт-Петербург: Изд.-во СПбГПУ, 2008. – 372 с.

3. Люпис К. Химическая термодинамика материалов / К. Люпис. – М.: Металлургия, 1989. – 503 с.

4. Морачевский А. Г. Термодинамика расплавленных металических и солевых систем / А. Г. Морачевский. – М.: Металлургия, 1987. – 240 с.

5. Новиков И. И. Теория термической обработки металлов / И. И. Новиков. – М: Металлургия, 1978. – 392 с.

6. Попов А. А. Изотермические и термокинетические диаграммы распада переохлаждённого аустенита./ А.А. Попов, Л. Е. Попова. – М: Металлургия, 1965. – 495 с.

7. Соколов Д. Ф. Разработка моделей распада аустенита и прогнозирования механических свойств сталей при контролируемой прокатке : дис. канд. техн. наук : 05.16.05, 05.16.01 / Соколов Дмитрий Фёдорович – Санкт-Петербург, 2013. – 202 с.

8. Соколов К. Н. Технология термической обработки и проектирование термических цехов / К. Н. Соколов, И. К. Коротич – М.: Металлургия, 1988. – 384 с.

9. Стали и сплавы. Марочник. / Сорокин В. Г Гервасьев М. А., Палеев В. С., Гервасьева И. В., Палеева С. Я. М.: «ИнтерметИнжиниринг», 2001. – 608 с.

10. Троцан А. И. Моделирование карбонитридообразования в микролегированных сталях. Сообщение 1: сущность математической модели; влияние температуры изотермической выдержки на усреднённый состав и количество избыточной фазы / А. И. Троцан, В. В. Каверинский, И. Л. Бродецкий // Металл и литьё Украины. – 2014. – №2. – С. 9 – 13.

11. Троцан А. И. Прогнозирование выделения карбонитридов и карбидов в микролегированной стали с применением термодинамических расчётов / А. И. Троцан, В. В. Каверинский, И. Л. Бродецкий // Металлофизика и новейшие технологии. – 2013. – № 7. – С. 919 – 931.

12. Тылкин М. А. Справочник термиста ремонтной службы / М. А. Тылкин. – М.: Металлургия, 1981. – 660 с.

13. Christian J. W. The theory of phase transformations in metals and alloys / J. W. Christian. – Oxford: Pergamon Press, 1981. – 476 p.

14. Dinsdale A. T. SGTE data for pure elements / A. T. Dinsdale. – Teddington: NPL Materials Center, 1990. – 174 p. – (Division of Industry and Innovation).

15. Saunders N. CALPHAD. Calculation of phase diagrams / N. Saunders, A. P. Miodownik. – Guildford: Pergamon, 2005. – 497 p.

16. Sundman B. A regular solution model for phases with several components and sub-lattices, suitable for computer applications / B. Sundman, J. Agren // J. Phys. Chem. Solids. – 1981. – V. 42. – p. 297–301

17. Trotsan A. I. The influence of carbon concentration at the isothermal precipitation of carbonitride phases based on Ti, Nb and Al/ A. I. Trotsan, V. V. Kaverinsky, I. L. Brodetsky // Строительство, материаловедение, машиностроение: Сборник науч. трудов. Вып.73. – Днеп.- вск., ПГАСА. – 2014. – C.24 – 28.


  • There are currently no refbacks.