ORALS

SESSION: MoltenWedAM-R11	Kipouros International Symposium (8th Intl. Symp. on Sustainable Molten Salt, Ionic & Glass-forming Liquids & Powdered Materials)
Wed. 30 Nov. 2022 / Room: Game
Session Chairs: Amr Henni; Session Monitor: TBA

12:20: [MoltenWedAM03] OS
4D Computer Models of T-x-y-z Diagrams Within the Tetrahedrized Fluoride-Chloride Quaternary Reciprocal Systems To Design The Fuels of Nuclear Reactor Generation 4
Vera Vorob'eva¹ ; Anna Zelenaya¹ ; Vasily Lutsyk¹ ; Marina Lamueva² ; Maria Parfenova¹ ; ¹Institute of Physical Materials Science SB RAS, Ulan-Ude, Russian Federation; ²Institute of Physical Materials Science, Ulan-Ude, Russian Federation;
Paper Id: 210 [Abstract]

The fuel compositions for molten-salt nuclear reactor of the 4th generation are usually fluorides of metals with a small cross-section of neutron capture [1-3]. Сhloride systems, compared to fluoride, have higher vapor pressures and lower thermodynamic stability at high temperatures. At the same time, they are less aggressive in relation to the structure of the material and have lower melting temperatures. Therefore, in order to ensure the more reliable operation of the next generation reactors, it is necessary to consider chemical processes and equilibrium in mutual fluoride-chloride systems. Among the binary systems composed of fluoride or chlorides of alkaline metals and uranium (plutonium) we can say, that all fluoride systems forming ternary M1,M2,U(Pu)||F (M1,M2=Li,Na,K,Rb) are experimentally studied in more or less detail. But the chloride systems M1,M2,U(Pu)||Cl (M1,M2=Li,Na,K,Rb) have been studied much less. And there is no information about the study of ternary reciprocal systems M,U(Pu)||F,Cl (M=Li,Na,K,Rb). Accordingly, the polyhedration of the M1,M2,U(Pu)||F,Cl (M1,M2=Li,Na,K,Rb) quaternary reciprocal systems can only be multivariate, and the construction of 4D computer models T-x-y-z diagrams of the resulting subsystems - virtual. Four variants of the Li,Na,U||F,Cl system polyhedration are discussed and 3 quintets of four- dimensional T-x-y-z diagrams for the quaternary systems have been forecasted. This work was been performed under the program of fundamental research SB RAS (project 0336-2019-0008), and it was partially supported by the RFBR project 19-38-90035.

References:
1. Thoma R.E., Editor. Phase Diagrams of Nuclear Reactor Materials. – Union Carbide\nCorp., Oak Ridge, Tennessee, 1959. – 205 pp.\n2. Gabcova J., Peschl J., Malinovsky M. et al //Chemicke Zvesti (Chemical Papers). 1976.\nV. 30. No 6. P. 796-804.\n3. Vorob’eva V., Zelenaya A., Lutsyk V., Lamueva M. T-x-y-z Diagram Prediction for the\nQuaternary System Li,Na,Ca,La||F // IOP Conference Series: Materials Science and Engineering.\n- 2020. - V. 1000, 012007.

SESSION: SISAMTuePM3-R2	Mizutani International Symposium (6th Intl. Symp. on Science of Intelligent & Sustainable Advanced Materials (SISAM))
Tue. 29 Nov. 2022 / Room: Ballroom A
Session Chairs: Jürgen Eckert; Session Monitor: TBA

18:15: [SISAMTuePM314] OS Invited
Verification of T-x-y diagrams for the Ag-Cu-Ni-Au-Sn system
Vasily Lutsyk¹ ; Vera Vorob'eva¹ ; Maria Parfenova¹ ; ¹Institute of Physical Materials Science SB RAS, Ulan-Ude, Russian Federation;
Paper Id: 209 [Abstract]

The detailed analysis of ternary systems that form the quinary Ag-Au-Cu-Ni-Sn has been performed to assemble 3D computer models of T-x-y diagrams. The usual 3 steps were followed [1]: (1) scheme of mono- and non-variant states in table and space (3D) forms, (2) phase diagram (PD) prototype and (3) T-x-y diagram of the real system. E.g., there are 14 invariant transformations within the system Ag-Cu-Sn (6 of them with the liquid phase participation). As a result, T-x-y diagram, Ag-Cu-Sn includes 56 horizontal (isothermal) planes and 111 ruled surfaces. Besides, it is formed by 8 pairs of liquidus and solidus surfaces, 4 surfaces of transus and 54 surfaces of solvus (33 of them is degenerated into the vertical edges of the prism). In total, PD consists of 241surfaces and 88 phase regions. Space (3D) computer model was tested by 3 isothermal and 5 polythermal cuts in the Atlas [2]. Errors were found: on isothermal cut 221^оC in [2, p. 179] which is pictured an extra phase region L+C+R2, and on the isopleths via point Е an extra phase region L+R2+R8 is depicted. An error, that violates the rule of contacting state spaces (two two- phase regions are adjacent), and three more inaccuracies are found [2, c. 181] on the isopleth А-S (0, 0.82, 0.18). Other 3 isopleths don’t contain the contradictions between the [2] and model variants. Analysis of all four ternary systems, forming the Ag-Cu-Ni-Sn quaternary system (A- B-C-D), led to a scheme of di-, mono and invariant states, formally describing the geometric structure of the T-x-y-z diagram. According to this scheme, it’s possible to say, that T-x-y-z diagram contains 11 hypersurfaces of liquidus and the region of liquid immiscibility. In addition to Ag (A), Sn (D) and Cu (Ni) or B (C) solid solution, as well as seven compounds, including the R3 (R9) solid solution, there is an internal liquidus surfaces of the R11 compound and a low- temperature polymorphic modification of the R9 (Ni 3 Sn) compound. Seven invariant transformations are expected, including five of quasiperitectical type, one - euthetic and one of polymorphic transformation between allotropic forms of Ni3Sn2. Partial validation of the geometric structure forecast of the quaternary system liquidus can be carried out based on the experiments [3-4] with alloys, rich in Sn (80, 90, 95 and 97 at. %) at 210^oC and at 250^oC. This work was been performed under the program of fundamental research SB RAS (project 0336- 2019-0008), and it was partially supported by the RFBR project 19-38-90035.

References:
1. Lutsyk V.I., Vorob'eva V.P. Three-Dimensional Model of Phase Diagram of Au-Bi-Sb\nSystem for Clarification of Thermodynamic Calculations // Rus. J. Phys. Chem. 2015. V. 89. No\n10. P. 1715-1722.\n2. Atlas of Phase Diagrams for Lead-Free Soldering compiled by A. Dinsdale, A.\nWatson, A. Kroupa et al. COST 531. ES Foundation, Brno, Czech Republic, 2008. V. 1. 289 pp.\n3. C.-N. Chiu, Y.-C. Huang, A.-R. Zi and S.-W. Chen. Isoplethal Sections of the Liquidus\nProjection and the 250 o C Phase Equilibria of the Sn-Ag-Cu-Ni Quaternary System at the Sn-Rich\nCorner // Materials Transactions. 2005. V. 46. No. 11. P. 2426-2430.\n4. S.-W. Chen, C.-N. Chiu, K.-C. Hsien. Phase Equilibria of the Sn-Ag-Cu-Ni\nQuaternary System at 210 o C // Journal of Electronic Materials, V. 36. No. 3. 2007. P. 197-206.

SESSION: IronTuePM2-R3	Poveromo International Symposium (8th Intl. Symp. on Advanced Sustainable Iron & Steel Making)
Tue. 29 Nov. 2022 / Room: Arcadia 1
Session Chairs: Taichi Murakami; Session Monitor: TBA

17:10: [IronTuePM212] OS
New variants of T-x diagram with three allotropes of iron
Maria Parfenova¹ ; Vasily Lutsyk¹ ; Vera Vorob'eva¹ ; Anna Barlukova² ; ¹Institute of Physical Materials Science SB RAS, Ulan-Ude, Russian Federation; ²Dorzhi Banzarov Buryat State University, Ulan-Ude, Russian Federation;
Paper Id: 388 [Abstract]

In [1] there are 4 variants of T-x diagram with 3 allotropes of the component A: 1) the only peritectic transformation; 2) closed loop of 2-phase region with 2 low-temperature allotropes: 3) peritectic and evtectoid, divided by the eutectic; 4) metatectic and peritectoid, divided by the eutectic. Two additional variants are offered here: 5) metatectic and evtectoid, divided by the eutectic (Fig. 1,a); 4) peritectic and peritectoid, divided by the eutectic (Fig. 1,b). They were elaborated by means of flow diagrams (phase reaction scheme) [2].<br /> <br />Figure 1. T-x diagram with metatectic and eutectoid transformation (a), corresponding flow diagram (c), variant with peritectic and peritectoid transformation (b) and flow diagram (d)<br /> <br />In view of the widely spread use of computerized calculations of phase diagrams, there was an attempt to introduce a strict definition of Scheil reaction scheme (flow diagram) for the ternary systems [3]. As it was suggested that it be adopted for the production of computer-plotted flow diagrams, it’s better to start with the T-x diagrams of binary systems (like Fig. 1,c-d).<br />This work was been performed under the program of fundamental research SB RAS (project 0270-2021-0002).

References:
1. V.Ya. Anosov, S.A. Pogodin. Basic principles of phys.-chem. analysis. Publ. House USSR Ac. of Sci. M.-L. 1947. 876p. P. 469. (In Russian)\n2. R.G. Connell // J. Phase Equil. 1994. V. 15 P. 6-19. \n3. M. Hillert, B. Sundman // CALPHAD. 1990. V. 14. P. 111-114.

SESSION: IronTuePM3-R3	Poveromo International Symposium (8th Intl. Symp. on Advanced Sustainable Iron & Steel Making)
Tue. 29 Nov. 2022 / Room: Arcadia 1
Session Chairs: Michal Ksiazek; Session Monitor: TBA

17:50: [IronTuePM313] OS
Verification of T-x-y diagrams on the boundary of Fe-Ni-Co-Cu-S system
Vasily Lutsyk¹ ; Vera Vorob'eva¹ ; Anna Zelenaya¹ ; Maria Parfenova¹ ; ¹Institute of Physical Materials Science SB RAS, Ulan-Ude, Russian Federation;
Paper Id: 273 [Abstract]

The quaternary Fe-Ni-Co-Cu system is a basic system for many industrial alloys, including currently actively developing alloys with high entropy of mixing [1]. The study of the formation of copper-nickel deposits, optimization of the processes in metallurgy of copper, nickel and cobalt, the production of new compounds with various properties have a physicochemical basis and can be solved through obtaining the accurate and reliable information on phase equilibriums within the four-component Fe-Ni-Cu-S and Fe-Ni-Co-S systems as well as their ternary boundary systems [2-4]. We had elaborated 3D computer models for T-x-y diagrams of real systems and for their prototypes with the expanded borders between the phase regions and afterwards we have printed 3D-puzzles of the exploded phase diagrams with the phase regions and with the clusters of phase regions as its elements. After the verifying of information on the bounding ternary systems, the assembling of the four-dimensional T-x-y-z diagrams has been completed. The methodology, which has been successfully developed by the authors for a long time, includes a comprehensive approach implemented in several stages: 1) to develop a prototype (4D computer model) of T-x-y-z diagram for a four-component system, based on knowledge about boundary systems and basic phase interactions within the volume of the system under study; 2) to obtain sufficient and reliable experimental data in a wide range of concentrations and temperatures; 3) to refine the T-x-y-z diagram prototype of the study system, taking into account the experimental results obtained. This work was been performed under the program of fundamental research SB RAS (project 0270-2021-0002).

References:
1. Vorob'eva V.P., Zelenaya A.E., Lutsyk V.I., Sineva S.I., Starykh R.V., Novozhilova O.S. High-Temperature Area of the Fe-Ni-Co-Cu Diagram: Experimental Study and Computer Design // Journal of Phase Equilibria & Diffusion. 2021; doi: https://doi.org/10.1007/s11<span class="fon_main_wrapper"><span phone-source="669-021-00863" class="fon-phone-wrap fon-hightlighted active-call" id="fon-phone-1vZPofqpHV">669-021-00863</span><a phone-source="669-021-00863" href="#" class="fonCallLinkButton active-call"><img src="data:image/png;base64,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" alt="F"/></a></span>-3.
2. Lutsyk V.I., Vorob'eva V.P., Zelenaya A.E. 3D computer model of the Ni-Cu-NiS-Cu2S Subsystem T-x-y diagram above 575oC // Russian Journal of Physical Chemistry. 2019. V. 93. No 13. P. 2593-2599.
3. Lutsyk, Vorob'eva V.P., Zelenaya A.E., Lamueva M.V. Т-х-у 3D Computer Model of the Co-Cu-CoS-Cu2S Subsystem T-x-y Diagram Above 800oC // Journal of Mining and Metallurgy. Section B: Metallurgy. 2021; doi: http://dx.doi.org/10.2298/JMMB1.
4. Lutsyk V.I., Vorob'eva V.P. 3D Computer Models of the T-x-y Diagrams, Forming the Fe-Ni-Co-FeS-NiS-CoS Subsystem // Russian Journal of Physical Chemistry. 2017. V. 91. No 13. P. 2593-2599.

SESSION: NonferrousWedAM-R5	8th Intl. Symp. on Sustainable Non-ferrous Smelting & Hydro/Electrochemical Processing
Wed. 30 Nov. 2022 / Room: Arcadia 2
Session Chairs: Vasily Lutsyk; Tatyana Aleksandrova; Session Monitor: TBA

11:30: [NonferrousWedAM01] OS
Verifications of T-x-y Diagrams FeO-SiO2-Fe2O3 &amp;amp;amp; Mg2SiO4-CaAl2Si2O8-SiO2
Vasily Lutsyk¹ ; Marina Lamueva² ; Anna Zelenaya¹ ; Maria Parfenova¹ ; ¹Institute of Physical Materials Science SB RAS, Ulan-Ude, Russian Federation; ²Institute of Physical Materials Science, Ulan-Ude, Russian Federation;
Paper Id: 277 [Abstract]

3D computer models for T-x-y diagrams of real systems FeO-SiO2-Fe2O3 and Mg2SiO4-CaAl2Si2O8-SiO2 and for their prototypes (with the expanded borders between the phase regions) have been elaborated [1-4]. Afterwards the 3D-puzzles of the exploded phase diagrams (PD) with the phase regions and with the clusters of phase regions as its elements have been printed. When preparing the technical specifications for the phase regions prototyping, the peculiarities of each region or the regions clusters have been thoroughly explained.<br />The T–x–y computer model for pseudo-ternary system Mg2SiO4–CaAl2Si2O8–SiO2 contains the immiscibility surface, five liquidus surfaces, 23 ruled surfaces, 4 horizontal complexes at the temperatures of invariant points, 20 phase regions. The calculation of crystallization paths was carried out. Using the diagrams of vertical and horizontal mass balances permit to analyze the crystallization stages and obtain the sets of microconstituents for the given mass centers. <br />The assembly of 3D model of phase diagram is the final stage of its study by the methods of thermal analysis and X-ray diffraction, and the correction of curvature of curves and surfaces in agreement with the thermodynamic parameters of components and new compounds. If there is the contradictory data, then different variants of PD are assembled. The PD computer model permits to compile the scheme of equilibrium crystallization in the concentration fields of various dimensions (point, line (curve) fragment and fragment of the concentration triangle plane) formed during orthogonal projection of all PD surfaces. This procedure is the main step in decoding the genotype of a heterogeneous material. The concentration fields with unique sets of micro-constituents are revealed as a result of calculation of the qualitative and quantitative composition of microstructure elements. In this case, a list of concentration fields with micro-constituents, which does not differ from the microconstituents of neighboring fields of smaller or the same dimension is compiled. <br />Analysis of two variants of FeO-SiO2-Fe2O3 PD showed that the presence of immiscibility surface of two melts does not affect the micro-constituents set of the heterogeneous ceramic materials of this system. In the case of application of the ultrafast cooling technology of initial melt and its heterogeneous states at various stages of crystallization, the final set of formed materials can be significantly expanded. <br />This work was been performed under the program of fundamental research SB RAS (project 0270-2021-0002) and it was partially supported by the RFBR project 19-38-90035.

References:
1. Parfenova M., Bimbaev E., Lutsyk V., Zelenaya A. 3D computer model and crystallization paths for system FeO-SiO2-Fe2O3 // Book of Abstracts of 12th Conference for Young Scientists in Ceramics, Novi Sad (Serbia), Oct. 18-21. 2017. P. 117-118.\n2. Parfenova M., Lamueva M., Zelenaya A., Lutsyk V.. Crystallization paths in the systems FeO-SiO2-Fe2O3 and Mg2SiO4-CaAl2Si2O8-SiO2 // 5th International Student Conference on Technical Sciences, Bor Lake (Serbia), 28 Sept - 1 Oct. 2018. Р..\n3. Lutsyk V.I., Zelenaya А.E. 3D мodel of Т-х-y diagram Mg2SiO4–CaAl2Si2O8–SiO2 for calculation of crystallization paths // Journal «Melts». 2017. №5. P. 382-391 (In Russian)\n4. Lutsyk V.I., Zelenaya A.E., Lamueva M.V. Calculation of Phase Trajectories for Microstructural Analysis in Liquidus Fields of Cristobalite and Tridymite for System FeO-SiO2-Fe2O3 // Journal of Physics: Conference Series. 2020. V. 1441. 012011.

SESSION: NonferrousWedAM-R5	8th Intl. Symp. on Sustainable Non-ferrous Smelting & Hydro/Electrochemical Processing
Wed. 30 Nov. 2022 / Room: Arcadia 2
Session Chairs: Vasily Lutsyk; Tatyana Aleksandrova; Session Monitor: TBA

11:55: [NonferrousWedAM02] OS Keynote
Space computer models for phase diagrams of ternary &amp;amp;amp; quaternary systems to design material microstructure after verification of data interpretation
Vasily Lutsyk¹ ; Vera Vorob'eva¹ ; Anna Zelenaya¹ ; Maria Parfenova¹ ; ¹Institute of Physical Materials Science SB RAS, Ulan-Ude, Russian Federation;
Paper Id: 317 [Abstract]

The assembled 3D and 4D computer models of T-x-y and T-x-y-z diagrams permit to verify and validate the data on phase equilibria and to design the microstructures of heterogeneous material, including the materials genome decoding. “Phase Diagram (PD) as a Tool of Materials Science”, http://ipms.bscnet.ru/labs/skkm.html , is focused on the following topics: concentration fields of different dimension with the different solidification schemes and microstructures, correction of PD graphics, multi-component systems polyhedration, 3- and 4-phase regions with the reaction type changing, competition of crystals with different dispersion in the invariant regrouping of masses, mathematical approximation of PD, assembling of PD computer models, 3D prototyping of the phase regions and concentration simplexes for the exploded PD and for the concentration complexes of the reciprocal quaternary systems, simulation of DTA spectra and X-ray analysis spectra in the training programs for specialists in the field of physics-chemical analysis. Computer models of PD are the wonderful addition for the thermodynamicaly assessed experimental PD.<br />This work was been performed under the program of fundamental research SB RAS (project 0270-2021-0002).

References:
1. Lutsyk V.I., Vorob’eva V.P. Relation between the Mass-Centric Coordinates in Multicomponent Salt Systems // Z. Naturforsch. A. 2008. Vol. 63a. No 7-8. P. 513-518.
2. Yeremenko V.N., Khoruzhaya V.G., Shtepa T.D. Phase equilibria at the crystallization of alloys in the system Ti-Ru-Ir // Powder Metallurgy. 1987. No 11. P. 72-77 (In Russian).
3. Lutsyk V.I., Vorob’eva V.P. Study of change conditions for the three-phase transformation type in the system Ti-Ir-Ru // Perspectivnye Materialy. 2011. No 13. P. 191-197 (In Russian).
4. Atlas of Phase Diagrams for Lead-Free Soldering, compiled by A. Dinsdale, A. Watson et al. European Science Foundation, Brno, Czech Rep.: Vydavatelstvi KNIHAR, 2008. Vol. 1.
5. Lutsyk V.I., Vorob’eva V.P., Nasrulin E.R. T-x-y Diagrams with Primary Crystallization Fields of Low-Temperature Modifications //Crystallography Reports. 2009. Vol. 54. No 7. P. 1289-1299.
6. Lutsyk V.I. Diagrams of lead-free soldering systems with thermodynamic contours of minimal surfaces // Nanomaterials: Applications and Properties (NAP-2011). Vol. 2, Part I, P. 10-19.