Ordered structures in rhenium binary alloys from first-principles calculations.

Journal Academic Article

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).

Full Text

Duke Authors

Cited Authors

  • Levy, O; Jahnátek, M; Chepulskii, RV; Hart, GL; Curtarolo, S

Published Date

  • January 12, 2011

Published In

Volume / Issue

  • 133 / 1

Start / End Page

  • 158 - 163

PubMed ID

  • 21142072

Electronic International Standard Serial Number (EISSN)

  • 1520-5126

Digital Object Identifier (DOI)

  • 10.1021/ja1091672

Language

  • eng

Citation Source

  • PubMed