Investigation for metallic crystals through chemical invariants, QSPR and fuzzy-TOPSIS

Abstract

Chemical graph theory has revolutionary impacts in the field of mathematical chemistry when complex structures are investigated through various chemical invariants (topological indices). We have performed evaluations by considering alternatives as crystal structures, namely Face-Centered Cubic (FCC), hexagonal close-packed (HCP), Hexagonal (HEX), and Body Centered Cubic (BCC) Lattice structures, through the study of two-dimensional degree-based chemical invariants, which we considered criteria. QSPR modeling has been implemented for the targeted crystal structures to investigate the ability of targeted chemical invariants to predict targeted physical properties. Furthermore, the Fuzzy-TOPSIS technique provides the optimal structure HCP ranking as first among all structures when investigated under more than one criterion, which justifies further that the structure attaining dominant countable invariant values ranks high when investigated through physical properties and fuzzy TOPSIS.

Communicated by Ramaswamy H. Sarma

Keywords:

• FCC
• HCP
• HEX
• BCC
• MCDM
• linguistic modeling
• Fuzzy-TOPSIS
• fuzzy set theory

Data availability statement

The datasets generated and/or analyzed during the current study are available in this study only.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The authors thank the National Key Research and Development Program under Grant 2018YFB0904205, Science and Technology Bureau of ChengDu (2020-YF09-00005-SN), Sichuan Science and Technology program (2021YFH0107) and Erasmus + SHYFTE Project (598649-EPP-1-2018-1- FR-EPPKA2-CBHE-JP).