Predictive modeling of heat of formation in titanium tetraboride through degree-based topological indices and rational curve fitting

Titanium tetraboride (TiB4) has been found to be a super hard ceramic material exhibiting excellent thermal and mechanical characteristics, and it would be well suited for high-end applications in engineering. In the given work, the connection between the heat of formation (HoF) of (TiB4) networks and degree-based topological indices computed from its molecular structure graph has been explored. Five prominent indices general Randic, atom–bond connectivity, geometric–arithmetic, forgotten index, and augmented Zagreb index have been computed by edge-partitioning schemes. Through the aid of the rational curve fitting models in the programming environment MATLAB, the presence of significant nonlinear linkages is revealed between the above indices and the HoF of (TiB4). The resulting polynomial and the rational models are found to be excellent statistically, having their R2 values approaching unity, establishing the predictive capability of the topological descriptors. The study demonstrates the effectiveness of chemical graph theory in the modeling thermodynamic response of the ceramic substance and paves the way to future structure property predictions for material design.