构建可复用的材料本体架构，解决材料科学领域知识碎片化问题。
A Multi-Level Architecture for Reusable Materials Ontologies -- The OntoCrafter Ceramics Ontology (OCO) as Reference Implementation
- 分层模块化设计，按抽象层级与用户受众解耦
- 陶瓷本体实例含5196类、16万条逻辑断言，支持机制解释
- 适配欧盟法规需求，兼顾科研与合规双重场景
材料科学与工程领域的本体体系在多个维度上呈现碎片化：横向看，现有94个本体中超过40个结构不兼容，各应用领域（如陶瓷、聚合物、电池）常重复造轮子；纵向看，欧盟多项法规（如CSRD、CBAM、AI法案）要求将材料、制造、供应链及生命周期数据整合进数字产品护照，仅关注水平碎片化的本体无法满足当代消费者需求；机制层面，仅记录BNT-BT的d₃₃≈580 pC/N等事实，却无法揭示其背后原因（如Bi-6s²孤对电子立体活性、异常布隆有效电荷、软模、缺陷化学）。本文提出多层级模块化架构，包含两个独立分类轴：抽象层级（L0桥接层，L1材料无关实验室笔记，L2材料类别特异性，L3分类推理）和用户受众（材料研究者 vs 合规方）。其中L2层内部采用七级机制解释骨架（对称性、能量/DFT、热力学/CALPHAD、动力学、显微结构、缺陷化学、键合），适用于任意晶态离子氧化物。该架构化解水平碎片化，合规受众应对法规压力，七级结构提供机制深度。我们以OntoCrafter陶瓷本体（OCO v0.94）为实例：共5,196个类、44个模块；167,348条OWL公理（含40,454条逻辑公理）；1,674个属性；829条跨本体桥接映射；1,172个SHACL形状；163个已发布能力问题。
原文摘要 · Abstract (English)
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.
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