The Linus Pauling file (LPF) and its application to materials design

  • Villars P
  • Onodera N
  • Iwata S
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Abstract

The LPF is a database which consists of a data part, as well as a smart software part. The data part covers all non-organic (e.g., alloys, intermetallics, ceramics, minerals, etc.) ordered solid state materials (systems) and consists of structure, diffraction, constitution, intrinsic property and bibliographic information. In materials science, the crystal structure of a compound holds the key-position, and is governed by five elemental factors: size, atomic-number, electrochemical, valence-electron and angular valence-orbital. The relations between these factors and the crystal structure are very complex, but the many regularities found to date prove that these relations are not only of a qualitative but, as well, a quantitative nature with an acceptable accuracy. The authors are completely convinced that, in the future, if one wishes to find, efficiently and systematically, novel multinary materials, the process will involve linking large databases such as the LPF (information) in a clever way with already known principles (knowledge), and thus creating an information-knowledge system, preferably via international collaboration. © 1998 Published by Elsevier Science S.A. All rights reserved.

Author-supplied keywords

  • Materials database
  • Materials design
  • Materials structure prediction
  • Regularities

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Authors

  • P. Villars

  • N. Onodera

  • S. Iwata

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