Publications [#261057] of Stefano Curtarolo

Papers Published
  1. Levy, O; Jahnátek, M; Chepulskii, RV; Hart, GLW; Curtarolo, S, Ordered structures in rhenium binary alloys from first-principles calculations., Journal of the American Chemical Society, vol. 133 no. 1 (January, 2011), pp. 158-163 [21142072], [doi] .

    Abstract:
    Rhenium is an important alloying agent in catalytic materials and superalloys, but the experimental and computational data on its binary alloys are sparse. Only 6 out of 28 Re transition-metal systems are reported as compound-forming. Fifteen are reported as phase-separating, and seven have high-temperature disordered σ or χ phases. Comprehensive high-throughput first-principles calculations predict stable ordered structures in 20 of those 28 systems. In the known compound-forming systems, they reproduce all the known compounds and predict a few unreported ones. These results indicate the need for an extensive revision of our current understanding of Re alloys through a combination of theoretical predictions and experimental validations. The following systems are investigated: AgRe(★), AuRe(★), CdRe(★), CoRe, CrRe(★), CuRe(★), FeRe, HfRe, HgRe(★), IrRe, MnRe, MoRe, NbRe, NiRe, OsRe, PdRe, PtRe, ReRh, ReRu, ReSc, ReTa, ReTc, ReTi, ReV, ReW(★), ReY, ReZn(★), and ReZr ((★) = systems in which the ab initio method predicts that no compounds are stable).