Research in the field of Materials Science and Engineering focuses on the design, synthesis, properties, and performance of materials. An important class of materials that is widely investigated are crystalline materials, including metals and semiconductors. Crystalline material typically contains a distinct type of defect called "dislocation". This defect significantly affects various material properties, including strength, fracture toughness, and ductility. Researchers have devoted a significant effort in recent years to understanding dislocation behavior through experimental characterization techniques and simulations, e.g., dislocation dynamics simulations. This paper presents how data from dislocation dynamics simulations can be modeled using semantic web technologies through annotating data with ontologies. We extend the already existing Dislocation Ontology by adding missing concepts and aligning it with two other domain-related ontologies (i.e., the Elementary Multi-perspective Material Ontology and the Materials Design Ontology) allowing for representing the dislocation simulation data efficiently. Moreover, we show a real-world use case by representing the discrete dislocation dynamics data as a knowledge graph (DisLocKG) that illustrates the relationship between them. We also developed a SPARQL endpoint that brings extensive flexibility to query DisLocKG.

翻译：材料科学与工程领域的研究聚焦于材料的设计、合成、性能与表现。其中，晶体材料（包括金属和半导体）作为被广泛研究的一类重要材料，通常含有一种名为“位错”的独特缺陷。这种缺陷会显著影响材料的多种性能，包括强度、断裂韧性和延展性。近年来，研究人员通过实验表征技术和模拟（例如位错动力学模拟）投入了大量精力以理解位错行为。本文介绍了如何利用语义网技术，通过使用本体对数据进行标注，对位错动力学模拟数据进行建模。我们扩展了现有的位错本体，补充了缺失的概念，并将其与其他两个领域相关本体（即基本多视角材料本体和材料设计本体）对齐，从而能够高效表示位错模拟数据。此外，我们通过将离散位错动力学数据表示为知识图谱（DisLocKG）来展示一个实际应用案例，该图谱揭示了数据之间的关系。我们还开发了一个SPARQL端点，为查询DisLocKG带来了极大的灵活性。