Title: Digital twins of Li,La(Pr),K||Cl & Ag-Cu-Ni(Pb) phase diagrams
Abstract:
At the 11 Nanotechnology Conference and 9 Conference on materials science and engineering (23-25 March 2026, HYBRID EVENT) the novel tool of materials science was announced: “Computer 3D Models of Isobaric Phase Diagrams (PD)”. It was shown, that 3D model provides digital passports for specific alloys, offering a complete tabular and graphical description of crystallization paths. The simulated DTA spectra demonstrate the model’s potential for preliminary analysis and experimental planning. It was concluded that digital passports based on verified 3D phase diagrams are the effective tools for quantitative characterization of solidification products and for optimizing further resource intensive studies. The 3D models have been built using the authors’ proprietary software (PD Designer and NEditor, https://ipms.bscnet.ru/structure/skkm/). In both cases the Sheil reaction scheme turns into a 2D scheme of invariant states and monovariant transitions between them, in which each phase receives lower indices corresponding to its belonging to the temperatures of invariant equilibria, in which it is a reactant (reagent or product). In this way, the trajectory of each phase in the temperature field is fixed. When the 2D scheme of non-invariant states is translated into 3D format, it becomes the framework of the PD standard, consisting of four-simplex horizontal complexes and linear surfaces connecting them. This framework is then complemented by non-linear surfaces at the boundaries of two-phase and single-phase regions. In this case, the individual geometric elements of the non-linear surfaces (points and lines), which occupy certain positions in the frame of the PD, are complemented by the missing contours of these surfaces (with correction of their curvature. In the standard variant of real PD, all phases should be considered as non-stoichiometric, with concentration coordinates fixed at their boundaries. In practice, we have to work with a prototype of the standard PD, in which the limits of phase stoichiometry are shifted. More details will be shown and discussed for the PD of salt and metal systems Li,La(Pr),K||Cl, Ag-Cu-Ni(Pb).
