Computer model of Cu-Ni-Mn isobaric phase diagram: verification of crystallisation intervals and change of the three-phase reaction type

  • Anna E. Zelenaya Institute of Physical Materials Science, Siberian Branch of the Russian Academy of Sciences, 8 Sakhyanovoy str., Ulan-Ude 670047, Russian Federation https://orcid.org/0000-0001-5232-8567
  • Vasily I. Lutsyk Institute of Physical Materials Science, Siberian Branch of the Russian Academy of Sciences, 8 Sakhyanovoy str., Ulan-Ude 670047, Russian Federation https://orcid.org/0000-0002-6175-0329
  • Viktor D. Baldanov Institute of Physical Materials Science, Siberian Branch of the Russian Academy of Sciences, 8 Sakhyanovoy str., Ulan-Ude 670047, Russian Federation https://orcid.org/0000-0002-3946-9565
Keywords: Phase diagram, Computer simulation, Cu-Ni-Mn system, Change of three-phase reaction type, Crystallisation interval, Microstructure

Abstract

       The purpose of article was to show the possibilities of spatial computer models of phase diagrams in solving of the problems of digitalization of materials science. The study of the high-temperature part of the isobaric phase diagram for the Cu–Ni–Mn system was carried out taking into account two polymorphic modifications of manganese (dMn and gMn). For a better understanding of the phase diagram structure, at the first stage, its prototype was developed with increased temperature and concentration intervals between binary points with the preservation of topological structure, which is then modified into the model of phase diagram corresponding to the real system. The phase diagram of Cu-Mn-Ni system above 800°C
was formed by three pairs of liquidus, solidus, and transus surfaces and three ruled surfaces with a horizontal arrangement of the forming segment.
           Experimental part: the effect of changing the peritectic equilibrium (L + dMn → gMn) to the metatectic one (dMn → L + gMn) was revealed. The crystallisation features at the change of three-phase transformation type were considered, the surface of change of melt mass increment sign and the vertical mass balances for the three-phase region L + dMn + gMn were constructed. The surface of two-phase reaction, on which the change of three-phase reaction type occurs, is a ruled surface and is determined, using the algorithm for calculating the change in sign of the mass increment of liquid phase. Threephase region, taking into account the surface of type change of three-phase reaction, is divided into six concentration fields when projecting into the triangle of compositions. Four concentration fields differ in the crystallisation stages and the
formed set of microstructures. Isothermal sections were calculated in the temperature range between two minimum points arranged in the Cu–Mn and Mn–Ni systems at zero crystallisation interval between the valleys of the liquidus and solidus surfaces and taking into account the crystallisation interval.
          The spatial model of phase diagram greatly expands the possibilities of computer-aided design of materials. In particular, a solution for the problem of type changing of three-phase reaction was obtained, which cannot be realised either by thermodynamic calculations or by calculations from first principles.

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Author Biographies

Anna E. Zelenaya, Institute of Physical Materials Science, Siberian Branch of the Russian Academy of Sciences, 8 Sakhyanovoy str., Ulan-Ude 670047, Russian Federation

Cand. Sci. (Phys.–Math.), Senior
Researcher of the Sector of Computer Materials
Design, Institute of Physical Materials Science,
Siberian Branch of the Russian Academy of Sciences
(Ulan-Ude, Russian Federation)

Vasily I. Lutsyk, Institute of Physical Materials Science, Siberian Branch of the Russian Academy of Sciences, 8 Sakhyanovoy str., Ulan-Ude 670047, Russian Federation

Dr. Sci. (Chem.), Head of the Sector
of Computer Materials Design, Institute of Physical
Materials Science, Siberian Branch of the Russian
Academy of Sciences (Ulan-Ude, Russian Federation)

Viktor D. Baldanov, Institute of Physical Materials Science, Siberian Branch of the Russian Academy of Sciences, 8 Sakhyanovoy str., Ulan-Ude 670047, Russian Federation

post-graduate student of the
Sector of Computer Materials Design, Institute of
Physical Materials Science, Siberian Branch of the
Russian Academy of Sciences (Ulan-Ude, Russian
Federation)

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Published
2022-11-01
How to Cite
Zelenaya, A. E., Lutsyk, V. I., & Baldanov, V. D. (2022). Computer model of Cu-Ni-Mn isobaric phase diagram: verification of crystallisation intervals and change of the three-phase reaction type. Kondensirovannye Sredy I Mezhfaznye Granitsy = Condensed Matter and Interphases, 24(4), 466-474. https://doi.org/10.17308/kcmf.2022.24/10551
Section
Original articles