A Multi-Level Architecture for Reusable Materials Ontologies -- The OntoCrafter Ceramics Ontology (OCO) as Reference Implementation

Abstract:The Materials Science and Engineering ontology landscape is fragmented along multiple axes simultaneously. Horizontally: a recent survey identified 94 ontologies of which over 40 are structurally incompatible; each new application domain -- ceramics, polymers, batteries, smart materials -- typically restarts ontology design from scratch. Vertically: EU regulation (CSRD, CSDDD, PPWR, CBAM, R2R, AI Act, ESPR) forces material, manufacturing, supply-chain, and lifecycle data into integrated digital product passports, leaving ontologies that only address horizontal fragmentation incomplete for any contemporary consumer. And mechanistically: a vocabulary that records that BNT-BT has $d_{33} \approx 580$ pC/N stores a fact but cannot surface why -- Bi-6s$^2$ lone-pair stereo-activity, anomalous Born effective charges, soft modes, defect chemistry -- without a systematic explanation skeleton. We propose a multi-level modular architecture with two independent classification axes -- level of abstraction (L0 bridges, L1 material-agnostic laboratory-notebook, L2 material-class-specific, L3 categorical reasoning) and consumer audience (material vs. compliance) -- in which the material-specific level is internally organised by a seven-tier mechanistic-explanation skeleton (Symmetry, Energy/DFT, Thermo/CALPHAD, Kinetics, Microstructure, Defect chemistry, Bonding) applicable to any crystalline ionic oxide. The level-and-audience modularity dissolves the horizontal fragmentation, the compliance audience absorbs the vertical regulation pressure, and the seven-tier organisation of Level 2 delivers the mechanistic explanation depth. We instantiate the architecture as the OntoCrafter Ceramics Ontology (OCO v0.94): 5,196 classes across 44 modules; 167,348 OWL axioms (40,454 logical); 1,674 properties; 829 cross-ontology bridge mappings; 1,172 SHACL shapes; 163 published competency questions.

Materials Science (cond-mat.mtrl-sci); Artificial Intelligence (cs.AI); Applied Physics (physics.app-ph); Chemical Physics (physics.chem-ph); Computational Physics (physics.comp-ph)

I.2.4; J.2; H.3.5; D.2.12

arXiv:2606.14814 [cond-mat.mtrl-sci]

(or arXiv:2606.14814v1 [cond-mat.mtrl-sci] for this version)

https://doi.org/10.48550/arXiv.2606.14814 arXiv-issued DOI via DataCite (pending registration)