3 papers
cs.DB2026
Ontology-based knowledge graph infrastructure for interoperable atomistic simulation data
Abril Azocar Guzman, Sarath Menon, Tilmann Hickel +1
The reuse of atomistic simulation data is often limited by heterogeneous formats, incomplete metadata, and a lack of standardized representations of workflows and provenance. Here…
cond-mat.mtrl-sci2026
Ontology-aligned structuring and reuse of multimodal materials data and workflows towards automatic reproduction
Sepideh Baghaee Ravari, Abril Azocar Guzman, Sarath Menon +3
Reproducibility of computational results remains a challenge in materials science, as simulation workflows and parameters are often reported only in unstructured text and tables. W…
cond-mat.mtrl-sci2024
Effects of mechanical stress, chemical potential, and coverage on hydrogen solubility during hydrogen-enhanced decohesion of ferritic steel grain boundaries: A first-principles study
Abril Azócar Guzmán, Rebecca Janisch
Hydrogen-enhanced decohesion (HEDE) is one of the many mechanisms of hydrogen embrittlement, a phenomenon that severely impacts structural materials such as iron and iron alloys. G…