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:材料科学与工程本体现状在多个维度上呈现碎片化特征。横向层面:最新调查识别出94个本体,其中超过40个在结构上互不兼容;每个新兴应用领域——陶瓷、聚合物、电池、智能材料——通常需从头设计本体。纵向层面:欧盟法规(CSRD、CSDDD、PPWR、CBAM、R2R、AI法案、ESPR)强制要求将材料、制造、供应链及生命周期数据整合至数字产品护照,导致仅解决横向碎片化的本体无法满足任何现代消费者的需求。而机制层面:记录“BNT-BT具有d₃₃≈580 pC/N”的词汇表仅存储事实,却无法解释其背后原因——Bi-6s²孤对电子立体活性、反常玻恩有效电荷、软模、缺陷化学——缺乏系统化解释框架。我们提出一种具有独立双分类轴的多层次模块化架构:抽象层级(L0桥梁层、L1材料泛化实验室记录层、L2材料类特定层、L3分类推理层)与消费受众(材料vs合规性)。其中材料特定层内部采用适用于任何晶体离子氧化物的七层机制解释框架(对称性/能量/DFT、热力学/CALPHAD、动力学、微观结构、缺陷化学、键合)。层级-受众模块化解构了横向碎片化问题,合规性受众吸收了纵向法规压力,而L2层的七层组织架构提供了机制解释深度。我们以OntoCrafter陶瓷本体(OCO v0.94)实现该架构:涵盖44个模块的5,196个类;167,348个OWL公理(其中40,454个逻辑公理);1,674个属性;829个跨本体桥接映射;1,172个SHACL形状;163个已发布的能力问题。