Publications [#261046] of Stefano Curtarolo

Papers Published
  1. Levy, O; Chepulskii, RV; Hart, GLW; Curtarolo, S, The new face of rhodium alloys: revealing ordered structures from first principles., Journal of the American Chemical Society, vol. 132 no. 2 (January, 2010), pp. 833-837 [20030385], [doi] .

    Abstract:
    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.