Title: Computer 3D models of isobaric Phase Diagrams (PD): Novel tool of materials science
Abstract:
Computer models of T-x-y diagrams Ag-Au{Sn}-Sb, Ag-Cu-Ni{Pb}, Al{In}-Sn-Zn, Au-Ge-Ag{Sb, Sn}, Li, K, La{Nd, Pr}| |Cl are duscused. To verify the model, a coherence analysis (cross validation) of the horizontal (on a polythermal section at a fixed temperature) and vertical (for some compositions of this isopleth) material balances may be carried out. Space models of PD (both for real systems and their prototypes) will be helpful to recognize the graphic errors in erroneous interpretation of experimental and computational (thermodynamic or ab initio) data. The publication of the graphics for the PD of many ternary systems makes it urgent to accelerate the training of students and more experienced specialists for the perception and understanding of such information. Development of technical specifications for the prototyping of the so-called exploded T-x-y diagrams will be very useful for this purpose. Two variants of disassemblable PD of the ternary systems will be shown: all phase regions of PD or their compressed variant–a puzzle with a complex element of the known origin. The use of ML approaches is proposed to modernize and expand the capabilities of the DESIGNER and EDITOR software (increasing the component nature of the physico-chemical system, converting concentration coordinates (weight, molar, equivalent, system-subsystem), generating X-ray phase analysis spectra, visualizing the dynamics of microstructure formation during cooling, automating processes (forming a Sheil scheme, assembling spatial models of phase diagrams, ...), creation of digital twins for all variants of phase diagram and their verification (validation), creation of digital passports for the most demanded materials). Digitization of space phase diagram by the creation of commercial product is fulfilled by 3D computer model of verified PD with the patent support. Completed 3D model of each PD will be made in the form of an independent object (including a commercial product protected by a patent), which can be offered to users in the form of a complete description of all possible phase transformations in a ternary system equipped with extensive capabilities for visualizing all fragments of the PD and the results of calculations of crystallization processes occurring in the system.
