The new face of rhodium alloys: revealing ordered structures from first principles.


Journal Article

The experimental and computational data on rhodium binary alloys is sparse despite its importance in numerous applications, especially as an alloying agent in catalytic materials. Half of the Rh-transition metal systems (14 out of 28) are reported to be phase separating or are lacking experimental data. Comprehensive high-throughput first-principles calculations predict stable ordered structures in 9 of those 14 binary systems. They also predict a few unreported compounds in the known compound-forming systems. These results indicate the need for an extensive revision of our current understanding of Rh alloys through a combination of theoretical predictions and experimental validations.

Full Text

Duke Authors

Cited Authors

  • Levy, O; Chepulskii, RV; Hart, GLW; Curtarolo, S

Published Date

  • January 2010

Published In

Volume / Issue

  • 132 / 2

Start / End Page

  • 833 - 837

PubMed ID

  • 20030385

Pubmed Central ID

  • 20030385

Electronic International Standard Serial Number (EISSN)

  • 1520-5126

International Standard Serial Number (ISSN)

  • 0002-7863

Digital Object Identifier (DOI)

  • 10.1021/ja908879y


  • eng