Discovering Hierarchies Among Intermetallic Crystal Structures
| Autor: | Anirudh Raju Natarajan, Tresa M. Pollock, Anton Van der Ven, John Clayton Thomas, Sanjeev Krishna Kolli |
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| Rok vydání: | 2020 |
| Předmět: |
Hexagonal close-packed
Simple cubic Sodium chloride structure Materials science Physics and Astronomy (miscellaneous) Alloy Intermetallic 02 engineering and technology Crystal structure engineering.material 01 natural sciences Metal Electronegativity Simple (abstract algebra) 0103 physical sciences 0502 economics and business General Materials Science 050207 economics 010306 general physics 050208 finance Diamond structure 05 social sciences 021001 nanoscience & nanotechnology Zinc-blende structure Crystallography Atomic radius Face-centered cubic Chemical physics visual_art Body-centered cubic engineering visual_art.visual_art_medium Cesium chloride structure 0210 nano-technology |
| Zdroj: | SSRN Electronic Journal. |
| ISSN: | 1556-5068 |
| DOI: | 10.2139/ssrn.3622606 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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