Discovering Hierarchies Among Intermetallic Crystal Structures

17 Pages Posted: 18 Jun 2020

See all articles by Sanjeev Krishna Kolli

Sanjeev Krishna Kolli

University of California, Santa Barbara (UCSB)

Anirudh Raju Natarajan

Independent

John C. Thomas

Independent

Tresa M. Pollock

Independent

Anton Van der Ven

Independent

Abstract

The crystal structure of a compound plays an important role in determining its properties. Here we analyze over four thousand intermetallic compounds and identify a hierarchical relationship between their crystal structures. By considering each intermetallic compound as a particular chemical ordering over the sites of a higher symmetry crystal structure, we determine that most intermetallic compounds can be derived from a small number of parent crystal structures. While many compounds can be considered as chemical orderings over the sites of simple crystal structures such as BCC and FCC, the majority map onto more complex parent crystal structures. Surprisingly, many intermetallic compounds map onto parent crystal structures that differ from those of the elemental constituents. Nevertheless, the occurrence of particular parent crystal structures within the same alloy system is highly correlated with simple atomic descriptors such as the ratio of atomic radii and electronegativity differences. The hierarchical organization of crystal structures provides an atlas from which to make sense of correlations between chemistry and structure, thus revealing useful trends to guide design and structure prediction of multi-component alloys.

Keywords: intermetallic, crystal structure, hierarchy, metal, alloy

Suggested Citation

Kolli, Sanjeev Krishna and Natarajan, Anirudh Raju and Thomas, John C. and Pollock, Tresa M. and Ven, Anton Van der, Discovering Hierarchies Among Intermetallic Crystal Structures. Available at SSRN: https://ssrn.com/abstract=3622606 or http://dx.doi.org/10.2139/ssrn.3622606

Sanjeev Krishna Kolli (Contact Author)

University of California, Santa Barbara (UCSB) ( email )

Santa Barbara, CA 93106
United States

John C. Thomas

Independent

Tresa M. Pollock

Independent

Anton Van der Ven

Independent

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