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.
翻译:材料科学与工程的本体景观在多条轴线上呈碎片化状态。横向来看:近期调查识别出94个本体,其中超过40个在结构上互不兼容;每个新的应用领域——陶瓷、聚合物、电池、智能材料——通常需要从头重新设计本体。纵向来看:欧盟法规(CSRD、CSDDD、PPWR、CBAM、R2R、AI法案、ESPR)强制要求将材料、制造、供应链和生命周期数据整合为数字化产品护照,这使得仅解决横向碎片化的本体对任何当代消费者而言都不完整。而在机理层面:一个记录“BNT-BT的$d_{33} \approx 580$ pC/N”的词汇表存储了事实,但无法揭示其背后的原因——Bi-6s$^2$孤对电子立体活性、反常Born有效电荷、软模、缺陷化学——缺乏系统的解释框架。本文提出了一种多层级模块化架构,包含两个独立的分类轴:抽象层次(L0桥接层、L1材料无关实验笔记本层、L2材料类别特定层、L3类别推理层)和消费者受众(材料 vs. 合规)。其中,材料特定层内部由适用于任何晶体离子氧化物的七级机理解释框架(对称性、能量/DFT、热力学/CALPHAD、动力学、微观结构、缺陷化学、成键)组织。层次-受众模块化消解了横向碎片化,合规受众吸收了纵向监管压力,而第二层的七级组织提供了机理解释深度。我们将该架构实例化为OntoCrafter陶瓷本体(OCO v0.94):涵盖44个模块的5,196个类别;167,348条OWL公理(其中40,454条逻辑公理);1,674个属性;829个跨本体桥接映射;1,172个SHACL形状;163个已发布的胜任力问题。