Research Information System for Materials - Database, Simulation and Knowledge Toshihiro Ashino Toyo University

Outline of Presentation Role of Material Information System Material Data Integration Computer Simulation Material knowledge on Semantic Web Conclusion

Role of Material Research Information System Experimental Data Computer Simulation Understanding, Modeling Information System Archive, Retrieve STM, AFM, etc. Fact DB, Bibliography, Patent, etc. Data Visualization, Data Mining, etc. Band Calculation, Molecular Dynamics, etc.

Material Data Integration Standardized data representation is required for Automated data acquisition with computerized measurement equipments. Development of Analysis, Visualization tools. Interoperability of material databases, hyperlinks, data retrieval. MatML (Materials Propertiy Data Markup Language)

MatML – Materials Propertiy Data Markup Language By NIST (US), NIMS (Japan), etc. Defined with DTD and XML Schema Material data exchange format based on XML 1350 metal alluminum alloy ASTM B230 Rolled rod and shapes....

More primitive than metadata.. Standard to display scientific data. Standard to display and exchange formulae, equation. - MathML can be solution?

Computer Simulation Importance of Computer Simulation is increasing Simulation of multi-scale (space and time) and complexed phoenomena (multiple models) is required to material design Modularization of Simulation Codes Integration with Databases, Visualization or Modeling tools

Dependencies of Material Data and Simulation Models

Virtual Laboratory for material design

Modular Simuation Framework Modularized Elemental Models (FEM, Dislocation Dynamics, etc). Exchange Data in XML format. Module Description with RDF. Module Integration with Scripting Language

Integrating Simulation and Database Material Simulation uses so many common basic data, - e.g. Crystal Structure, Atomic Number etc. Automated input data creation from databases. Store simulated results in reusable and retrievable format.

Computational Combinatrial Chemistory There are over 5,000 binary system entries in crystallographic database.

Computational Combinatrial Chemistory Execute computer simulation for all binary combination of elements and make derived database from results. Automatic generation of input data from database.

Computational Combinatrial Chemistory Electron band status suggests some property of materials. One of band calculation program LMTO is not accurate but light-weight. It will take few months with 100PC's. Continuous improving process/mechanism for models, data, programs - is required.

Material Knowledge handling on Semantic Web Semantic Web, the “Next generation Web”, to caputure semantics. Re-implementation of knowledge technology on the Internet. - “Smart” search engine, “Semantic” link, etc. Use XML Schema for data exchange. Current focus is OWL (Web Ontology Language). How to take advantage of Semantic Web technology to manage material knowledge?

Material Thesaurus ASM material thesaurus includes over 6000 words (concepts) and defines upper-lower, relate-to relation between them. Thesaurus is a kind of ontology which has much restricted descriptive power.

Material Thesaurus into Ontology Is there a way to create OWL scelton from thesaurus? Multiple inheritance. Destriction condition description with relation. Clear definition of Subclass and Instantiation.

Concluding Remarks There are so many models and data sources and they are isolated. Information system is expected to integrate, but it seems not to be successful for material research unlike in bioinformatics. There are so many old data, knowledge and legacy programs written in Fotran 77, etc.. Information technology like semantic web or collaboration tools can help re-organize such resources?