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Visualizing the metallic bond

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  • Materials Informatics 2008
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Abstract

The search for principles governing the relationships between electronic structure and properties has been underway for more than three quarters of a century and has yet to produce results useful in the design of metallic materials. If the power of informatics is not to meet the same fate, a new way to describe electronic structure must be found. The authors suggest that a topological and geometric representation of the charge density provides the appropriate representation. This representation provides parameters that can be easily calculated, quantified, and used as parameters in an informatics investigation. Further, the underlying relationships discovered by this approach will be visual in nature and easily interpreted and understood.

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Author information

Authors and Affiliations

  1. Department of Chemistry and Geochemistry, Colorado, USA

    M. E. Eberhart

  2. Molecular Theory Group, Colorado, USA

    T. E. Jones

  3. Colorado School of Mines in Golden, Colorado, USA

    M. A. Sauer

Authors
  1. M. E. Eberhart
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  2. T. E. Jones
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  3. M. A. Sauer
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Corresponding author

Correspondence to M. E. Eberhart.

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Eberhart, M.E., Jones, T.E. & Sauer, M.A. Visualizing the metallic bond. JOM 60, 67–72 (2008). https://doi.org/10.1007/s11837-008-0037-8

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  • DOI: https://doi.org/10.1007/s11837-008-0037-8

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