https://doi.org/10.1140/epjp/s13360-025-06803-1
Regular Article
Predictive modeling of heat of formation in titanium tetraboride through degree-based topological indices and rational curve fitting
1
Department of Mathematics, Faculty of Science and Arts, King Khalid University, Mahayl Assir, 61913, Abha, Saudi Arabia
2
Department of Mathematics, COMSATS University Islamabad, Lahore Campus, Lahore, Pakistan
3
Department of Mathematics and Statistics, The University of Lahore, Lahore Campus, Lahore, Pakistan
a
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Received:
11
August
2025
Accepted:
28
August
2025
Published online:
8
September
2025
Titanium tetraboride (TiB
) 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 (TiB) 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 (TiB). The resulting polynomial and the rational models are found to be excellent statistically, having their 
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.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
